diff --git a/.gitattributes b/.gitattributes index a6344aac8c09253b3b630fb776ae94478aa0275b..f219a825aedcdfc4b262f9082bdbb5893d6b2b4f 100644 --- a/.gitattributes +++ b/.gitattributes @@ -8,6 +8,8 @@ *.h5 filter=lfs diff=lfs merge=lfs -text *.joblib filter=lfs diff=lfs merge=lfs -text *.lfs.* filter=lfs diff=lfs merge=lfs -text +*.lz4 filter=lfs diff=lfs merge=lfs -text +*.mds filter=lfs diff=lfs merge=lfs -text *.mlmodel filter=lfs diff=lfs merge=lfs -text *.model filter=lfs diff=lfs merge=lfs -text *.msgpack filter=lfs diff=lfs merge=lfs -text @@ -33,3 +35,701 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text *.zip filter=lfs diff=lfs merge=lfs -text *.zst filter=lfs diff=lfs merge=lfs -text *tfevents* filter=lfs diff=lfs merge=lfs -text +# Audio files - uncompressed +*.pcm filter=lfs diff=lfs merge=lfs -text +*.sam filter=lfs diff=lfs merge=lfs -text +*.raw filter=lfs diff=lfs merge=lfs -text +# Audio files - compressed +*.aac filter=lfs diff=lfs merge=lfs -text +*.flac 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bonds | 15.0000 | N=C1OCC1C1CO1 +double bonds count | 1.0000 | N=C1OCC1C1CO1 +number of triple bonds | 0.0000 | N=C1OCC1C1CO1 +total number of quadruple bonds | 0.0000 | N=C1OCC1C1CO1 +quintuple bonds count | 0.0000 | N=C1OCC1C1CO1 +number of hextuple bonds | 0.0000 | N=C1OCC1C1CO1 +one and a half bonds count | 0.0000 | N=C1OCC1C1CO1 +total number of two and a half bonds | 0.0000 | N=C1OCC1C1CO1 +three and a half bonds count | 0.0000 | N=C1OCC1C1CO1 +total number of four and a half bonds | 0.0000 | N=C1OCC1C1CO1 +five and a half bonds count | 0.0000 | N=C1OCC1C1CO1 +number of aromatic bonds | 0.0000 | N=C1OCC1C1CO1 +number of ionic bonds | 0.0000 | N=C1OCC1C1CO1 +total number of hydrogen bonds | 0.0000 | N=C1OCC1C1CO1 +three-center bonds count | 0.0000 | N=C1OCC1C1CO1 +total number of dative one-electron bonds | 0.0000 | N=C1OCC1C1CO1 +total number of dative two-electron bonds | 0.0000 | N=C1OCC1C1CO1 +total number of zero-order bonds | 0.0000 | N=C1OCC1C1CO1 +bonds count | 16.0000 | N=C1OCC1C1CO1 +total number of rotable bonds | 1.0000 | N=C1OCC1C1CO1 +number of valence electrons | 44.0000 | N=C1OCC1C1CO1 +molecular weight | 0.0310 | N=C1OCC1C1CO1 +carbon atoms ratio | 0.3333 | N=C1OCC1C1CO1 +hydrogen atoms ratio | 0.4667 | N=C1OCC1C1CO1 +nitrogen atoms ratio | 0.0667 | N=C1OCC1C1CO1 +oxygen atoms ratio | 0.1333 | N=C1OCC1C1CO1 +carbon atoms count | 5.0000 | N=C1OCC1C1CO1 +total number of hydrogen atoms | 7.0000 | N=C1OCC1C1CO1 +number of nitrogen atoms | 1.0000 | N=C1OCC1C1CO1 +total number of oxygen atoms | 2.0000 | N=C1OCC1C1CO1 +number of atoms | 15.0000 | N=C1OCC1C1CO1 +number of hydrogen bond acceptors | 3.0000 | N=C1OCC1C1CO1 +hydrogen bond donors count | 1.0000 | N=C1OCC1C1CO1 +first principal moments ratio | 0.0007 | N=C1OCC1C1CO1 +second principal moments ratio (PMI) | 0.0004 | N=C1OCC1C1CO1 +third principal moments ratio | 0.0005 | N=C1OCC1C1CO1 +asphericity of a molecule | 0.3145 | N=C1OCC1C1CO1 +eccentricity of a molecule | 0.9446 | N=C1OCC1C1CO1 +first normalized principal moments ratio | 0.3283 | N=C1OCC1C1CO1 +second NPR | 0.8515 | N=C1OCC1C1CO1 +RMS distance of the molecule's atoms from its center of mass | 1.9093 | N=C1OCC1C1CO1 +spherocity index | 0.4812 | N=C1OCC1C1CO1 +unique canonical carbon rankings | 5.0000 | N=C1OCC1C1CO1 +unique canonical hydrogen rankings | 5.0000 | N=C1OCC1C1CO1 +number of unique environments for nitrogen | 1.0000 | N=C1OCC1C1CO1 +unique canonical oxygen rankings | 2.0000 | N=C1OCC1C1CO1 +unique canonical phosphorus rankings | 0.0000 | N=C1OCC1C1CO1 +unique canonical sulfur rankings | 0.0000 | N=C1OCC1C1CO1 +number of unique environments for fluorine | 0.0000 | N=C1OCC1C1CO1 +unique canonical chlorine rankings | 0.0000 | N=C1OCC1C1CO1 +number of unique environments for bromine | 0.0000 | N=C1OCC1C1CO1 +unique canonical iodine rankings | 0.0000 | N=C1OCC1C1CO1 +carboxyl group count | 0.0000 | N=C1OCC1C1CO1 +number of CO groups | 0.0000 | N=C1OCC1C1CO1 +number of C4H10O groups | 2.0000 | N=C1OCC1C1CO1 +alkanol group count | 0.0000 | N=C1OCC1C1CO1 +thiol group count | 0.0000 | N=C1OCC1C1CO1 +halogen group count | 0.0000 | N=C1OCC1C1CO1 +number of amine groups | 0.0000 | N=C1OCC1C1CO1 +number of amide groups | 0.0000 | N=C1OCC1C1CO1 +ketone group count | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain carboxyl group | 0.0000 | N=C1OCC1C1CO1 +is carbonyl group present | 0.0000 | N=C1OCC1C1CO1 +is ether group present | 1.0000 | N=C1OCC1C1CO1 +is alkanol group present | 0.0000 | N=C1OCC1C1CO1 +is thiol group present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain halogen group | 0.0000 | N=C1OCC1C1CO1 +is amine group present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain amide group | 0.0000 | N=C1OCC1C1CO1 +is ketone group present | 0.0000 | N=C1OCC1C1CO1 +cyclopropane rings count | 0.0000 | N=C1OCC1C1CO1 +number of spiropentane rings | 0.0000 | N=C1OCC1C1CO1 +number of cyclobutane rings | 0.0000 | N=C1OCC1C1CO1 +cyclopentane rings count | 0.0000 | N=C1OCC1C1CO1 +number of furan rings | 0.0000 | N=C1OCC1C1CO1 +thiophene rings count | 0.0000 | N=C1OCC1C1CO1 +number of pyrrole rings | 0.0000 | N=C1OCC1C1CO1 +number of 2h-pyrrole rings | 0.0000 | N=C1OCC1C1CO1 +number of 3h-pyrrole rings | 0.0000 | N=C1OCC1C1CO1 +number of pyrazole rings | 0.0000 | N=C1OCC1C1CO1 +number of 2h-imidazole rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,2,3-triazole rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,2,4-triazole rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,2-dithiole rings | 0.0000 | N=C1OCC1C1CO1 +1,3-dithiole rings count | 0.0000 | N=C1OCC1C1CO1 +3h-1,2-oxathiole rings count | 0.0000 | N=C1OCC1C1CO1 +isoxazole rings count | 0.0000 | N=C1OCC1C1CO1 +oxazole rings count | 0.0000 | N=C1OCC1C1CO1 +number of thiazole rings | 0.0000 | N=C1OCC1C1CO1 +isothiazole rings count | 0.0000 | N=C1OCC1C1CO1 +number of 1,2,3-oxadiazole rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,2,4-oxadiazole rings | 0.0000 | N=C1OCC1C1CO1 +1,2,5-oxadiazole rings count | 0.0000 | N=C1OCC1C1CO1 +number of 1,3,4-oxadiazole rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | N=C1OCC1C1CO1 +3h-1,2,3-dioxazole rings count | 0.0000 | N=C1OCC1C1CO1 +number of 1,2,4-dioxazole rings | 0.0000 | N=C1OCC1C1CO1 +1,3,2-dioxazole rings count | 0.0000 | N=C1OCC1C1CO1 +1,3,4-dioxazole rings count | 0.0000 | N=C1OCC1C1CO1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,3-oxathiole rings | 0.0000 | N=C1OCC1C1CO1 +benzene rings count | 0.0000 | N=C1OCC1C1CO1 +cyclohexane rings count | 0.0000 | N=C1OCC1C1CO1 +2h-pyran rings count | 0.0000 | N=C1OCC1C1CO1 +number of 4h-pyran rings | 0.0000 | N=C1OCC1C1CO1 +number of 2h-pyran-2-one rings | 0.0000 | N=C1OCC1C1CO1 +number of 4h-pyran-4-one rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,2-dioxin rings | 0.0000 | N=C1OCC1C1CO1 +1,3-dioxin rings count | 0.0000 | N=C1OCC1C1CO1 +pyridine rings count | 0.0000 | N=C1OCC1C1CO1 +pyridazine rings count | 0.0000 | N=C1OCC1C1CO1 +pyrimidine rings count | 0.0000 | N=C1OCC1C1CO1 +number of pyrazine rings | 0.0000 | N=C1OCC1C1CO1 +piperazine rings count | 0.0000 | N=C1OCC1C1CO1 +number of 1,3,5-triazine rings | 0.0000 | N=C1OCC1C1CO1 +1,2,4-triazine rings count | 0.0000 | N=C1OCC1C1CO1 +1,2,3-triazine rings count | 0.0000 | N=C1OCC1C1CO1 +number of 4h-1,2-oxazine rings | 0.0000 | N=C1OCC1C1CO1 +2h-1,3-oxazine rings count | 0.0000 | N=C1OCC1C1CO1 +number of 6h-1,3-oxazine rings | 0.0000 | N=C1OCC1C1CO1 +6h-1,2-oxazine rings count | 0.0000 | N=C1OCC1C1CO1 +number of 1,4-oxazine rings | 0.0000 | N=C1OCC1C1CO1 +2h-1,2-oxazine rings count | 0.0000 | N=C1OCC1C1CO1 +number of 4h-1,4-oxazine rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,2,5-oxathiazine rings | 0.0000 | N=C1OCC1C1CO1 +1,2,6-oxathiazine rings count | 0.0000 | N=C1OCC1C1CO1 +1,2,4-oxadiazine rings count | 0.0000 | N=C1OCC1C1CO1 +1,3,5-oxadiazine rings count | 0.0000 | N=C1OCC1C1CO1 +number of morpholine rings | 0.0000 | N=C1OCC1C1CO1 +number of azepine rings | 0.0000 | N=C1OCC1C1CO1 +number of oxepin rings | 0.0000 | N=C1OCC1C1CO1 +thiepin rings count | 0.0000 | N=C1OCC1C1CO1 +number of 4h-1,2-diazepine rings | 0.0000 | N=C1OCC1C1CO1 +indene rings count | 0.0000 | N=C1OCC1C1CO1 +2h-indene rings count | 0.0000 | N=C1OCC1C1CO1 +number of benzofuran rings | 0.0000 | N=C1OCC1C1CO1 +number of isobenzofuran rings | 0.0000 | N=C1OCC1C1CO1 +number of benzo-b-thiophene rings | 0.0000 | N=C1OCC1C1CO1 +benzo-c-thiophene rings count | 0.0000 | N=C1OCC1C1CO1 +number of indole rings | 0.0000 | N=C1OCC1C1CO1 +3h-indole rings count | 0.0000 | N=C1OCC1C1CO1 +1h-indole rings count | 0.0000 | N=C1OCC1C1CO1 +number of cyclopenta-b-pyridine rings | 0.0000 | N=C1OCC1C1CO1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | N=C1OCC1C1CO1 +indazole rings count | 0.0000 | N=C1OCC1C1CO1 +benzisoxazole rings count | 0.0000 | N=C1OCC1C1CO1 +benzoxazole rings count | 0.0000 | N=C1OCC1C1CO1 +2,1-benzisoxazole rings count | 0.0000 | N=C1OCC1C1CO1 +number of naphthalene rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | N=C1OCC1C1CO1 +octahydronaphthalene rings count | 0.0000 | N=C1OCC1C1CO1 +number of 2h-1-benzopyran rings | 0.0000 | N=C1OCC1C1CO1 +2h-1-benzopyran-2-one rings count | 0.0000 | N=C1OCC1C1CO1 +4h-1-benzopyran-4-one rings count | 0.0000 | N=C1OCC1C1CO1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | N=C1OCC1C1CO1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | N=C1OCC1C1CO1 +number of quinoline rings | 0.0000 | N=C1OCC1C1CO1 +number of isoquinoline rings | 0.0000 | N=C1OCC1C1CO1 +cinnoline rings count | 0.0000 | N=C1OCC1C1CO1 +number of quinazoline rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,8-napthyhridine rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,7-napththyridine rings | 0.0000 | N=C1OCC1C1CO1 +number of 1,5-napththridine rings | 0.0000 | N=C1OCC1C1CO1 +1,6-napthyridine rings count | 0.0000 | N=C1OCC1C1CO1 +number of 2h-1,3-benzoxazine rings | 0.0000 | N=C1OCC1C1CO1 +2h-1,4-benzoxazine rings count | 0.0000 | N=C1OCC1C1CO1 +1h-2,3-benzoxazine rings count | 0.0000 | N=C1OCC1C1CO1 +4h-3,1-benzoxazine rings count | 0.0000 | N=C1OCC1C1CO1 +number of 2h-1,2-benzoxazine rings | 0.0000 | N=C1OCC1C1CO1 +4h-1,3-benzoxazine rings count | 0.0000 | N=C1OCC1C1CO1 +anthracene rings count | 0.0000 | N=C1OCC1C1CO1 +phenanthrene rings count | 0.0000 | N=C1OCC1C1CO1 +number of phenalene rings | 0.0000 | N=C1OCC1C1CO1 +fluorene rings count | 0.0000 | N=C1OCC1C1CO1 +carbazole rings count | 0.0000 | N=C1OCC1C1CO1 +xanthene rings count | 0.0000 | N=C1OCC1C1CO1 +acridine rings count | 0.0000 | N=C1OCC1C1CO1 +number of norpinane rings | 0.0000 | N=C1OCC1C1CO1 +7h-purine rings count | 0.0000 | N=C1OCC1C1CO1 +number of steroid-ring-system rings | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain cyclopropane rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain spiropentane rin | 0.0000 | N=C1OCC1C1CO1 +is cyclobutane ring present | 0.0000 | N=C1OCC1C1CO1 +is cyclopentane ring present | 0.0000 | N=C1OCC1C1CO1 +is furan ring present | 0.0000 | N=C1OCC1C1CO1 +is thiophene ring present | 0.0000 | N=C1OCC1C1CO1 +is pyrrole ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 2h-pyrrole rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 3h-pyrrole rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain pyrazole rin | 0.0000 | N=C1OCC1C1CO1 +is 2h-imidazole ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | N=C1OCC1C1CO1 +is 1,2,4-triazole ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,2-dithiole rin | 0.0000 | N=C1OCC1C1CO1 +is 1,3-dithiole ring present | 0.0000 | N=C1OCC1C1CO1 +is 3h-1,2-oxathiole ring present | 0.0000 | N=C1OCC1C1CO1 +is isoxazole ring present | 0.0000 | N=C1OCC1C1CO1 +is oxazole ring present | 0.0000 | N=C1OCC1C1CO1 +is thiazole ring present | 0.0000 | N=C1OCC1C1CO1 +is isothiazole ring present | 0.0000 | N=C1OCC1C1CO1 +is 1,2,3-oxadiazole ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | N=C1OCC1C1CO1 +is 1,2,5-oxadiazole ring present | 0.0000 | N=C1OCC1C1CO1 +is 1,3,4-oxadiazole ring present | 0.0000 | N=C1OCC1C1CO1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | N=C1OCC1C1CO1 +is 1,2,4-dioxazole ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | N=C1OCC1C1CO1 +is 1,3,4-dioxazole ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | N=C1OCC1C1CO1 +is benzene ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain cyclohexane rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 2h-pyran rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 4h-pyran rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | N=C1OCC1C1CO1 +is 4h-pyran-4-one ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,2-dioxin rin | 0.0000 | N=C1OCC1C1CO1 +is 1,3-dioxin ring present | 0.0000 | N=C1OCC1C1CO1 +is pyridine ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain pyridazine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain pyrimidine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain pyrazine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain piperazine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | N=C1OCC1C1CO1 +is 1,2,3-triazine ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | N=C1OCC1C1CO1 +is 1,4-oxazine ring present | 0.0000 | N=C1OCC1C1CO1 +is 2h-1,2-oxazine ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | N=C1OCC1C1CO1 +is 1,2,5-oxathiazine ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain morpholine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain azepine rin | 0.0000 | N=C1OCC1C1CO1 +is oxepin ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain thiepin rin | 0.0000 | N=C1OCC1C1CO1 +is 4h-1,2-diazepine ring present | 0.0000 | N=C1OCC1C1CO1 +is indene ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 2h-indene rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain benzofuran rin | 0.0000 | N=C1OCC1C1CO1 +is isobenzofuran ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | N=C1OCC1C1CO1 +is indole ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 3h-indole rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1h-indole rin | 0.0000 | N=C1OCC1C1CO1 +is cyclopenta-b-pyridine ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain indazole rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain benzisoxazole rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain benzoxazole rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain naphthalene rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | N=C1OCC1C1CO1 +is octahydronaphthalene ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | N=C1OCC1C1CO1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain quinoline rin | 0.0000 | N=C1OCC1C1CO1 +is isoquinoline ring present | 0.0000 | N=C1OCC1C1CO1 +is cinnoline ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain quinazoline rin | 0.0000 | N=C1OCC1C1CO1 +is 1,8-napthyhridine ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,5-napththridine rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | N=C1OCC1C1CO1 +is 2h-1,3-benzoxazine ring present | 0.0000 | N=C1OCC1C1CO1 +is 2h-1,4-benzoxazine ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | N=C1OCC1C1CO1 +is 4h-3,1-benzoxazine ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | N=C1OCC1C1CO1 +is 4h-1,3-benzoxazine ring present | 0.0000 | N=C1OCC1C1CO1 +is anthracene ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain phenanthrene rin | 0.0000 | N=C1OCC1C1CO1 +is phenalene ring present | 0.0000 | N=C1OCC1C1CO1 +is fluorene ring present | 0.0000 | N=C1OCC1C1CO1 +is carbazole ring present | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain xanthene rin | 0.0000 | N=C1OCC1C1CO1 +does the molecule contain acridine rin | 0.0000 | N=C1OCC1C1CO1 +is norpinane ring present | 0.0000 | N=C1OCC1C1CO1 +is 7h-purine ring present | 0.0000 | N=C1OCC1C1CO1 +is steroid-ring-system ring present | 0.0000 | N=C1OCC1C1CO1 +number of single bonds | 26.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +total number of double bonds | 1.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +total number of triple bonds | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of quadruple bonds | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +quintuple bonds count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of hextuple bonds | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of one and a half bonds | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of two and a half bonds | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +total number of three and a half bonds | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +total number of four and a half bonds | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of five and a half bonds | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of aromatic bonds | 17.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +ionic bonds count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +hydrogen bonds count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +three-center bonds count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +dative one-electron bonds count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +dative two-electron bonds count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of zero-order bonds | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of bonds | 44.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +rotable bonds count | 5.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +valence electrons count | 126.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +molecular mass | 0.1006 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +ratio of carbon atoms | 0.4634 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +ratio of hydrogen atoms | 0.3902 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +percent of nitrogen atoms | 0.0732 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +oxygen atoms ratio | 0.0488 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +total number of carbon atoms | 19.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +total number of hydrogen atoms | 16.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +nitrogen atoms count | 3.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of oxygen atoms | 2.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +total number of atoms | 41.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of hydrogen bond acceptors | 5.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of hydrogen bond donors | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1st principal moments ratio | 0.0032 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +second principal moments ratio (PMI) | 0.0105 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +2nd principal moments ratio (PMI) | 0.0107 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.8097 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +eccentricity of a molecule | 0.9977 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +first NPR | 0.0684 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +second normalized principal moments ratio | 0.9757 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +root-mean-square distance of the atoms from its center of mass | 5.0099 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +spherocity index of a molecule | 0.1370 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of unique environments for carbon | 15.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +unique canonical hydrogen rankings | 8.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of unique environments for nitrogen | 3.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +unique canonical oxygen rankings | 2.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of unique environments for phosphorus | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +unique canonical sulfur rankings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +unique canonical fluorine rankings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of unique environments for chlorine | 1.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of unique environments for bromine | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of unique environments for iodine | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of carboxyl groups | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +carbonyl group count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +ether group count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of alkanol groups | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of thiol groups | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +halogen group count | 1.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of amine groups | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +amide group count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of ketone groups | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain carboxyl group | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain carbonyl group | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is ether group present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is alkanol group present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is thiol group present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is halogen group present | 1.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain amine group | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain amide group | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain ketone group | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +cyclopropane rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +spiropentane rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of cyclobutane rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of cyclopentane rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of furan rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of thiophene rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of pyrrole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 2h-pyrrole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +3h-pyrrole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of pyrazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +2h-imidazole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,2,3-triazole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,2,4-triazole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,2-dithiole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,3-dithiole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 3h-1,2-oxathiole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of isoxazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +oxazole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of thiazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of isothiazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,2,3-oxadiazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,2,4-oxadiazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,2,5-oxadiazole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,3,4-oxadiazole rings count | 1.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,2,4-dioxazole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,3,2-dioxazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,3,4-dioxazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,3-oxathiole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +benzene rings count | 2.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of cyclohexane rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 2h-pyran rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +4h-pyran rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +2h-pyran-2-one rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 4h-pyran-4-one rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,2-dioxin rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,3-dioxin rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of pyridine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of pyridazine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of pyrimidine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of pyrazine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +piperazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,3,5-triazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,2,4-triazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,2,3-triazine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 4h-1,2-oxazine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 2h-1,3-oxazine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 6h-1,3-oxazine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +6h-1,2-oxazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,4-oxazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +2h-1,2-oxazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 4h-1,4-oxazine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,2,5-oxathiazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,2,6-oxathiazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,2,4-oxadiazine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,3,5-oxadiazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of morpholine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +azepine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of oxepin rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +thiepin rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +4h-1,2-diazepine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +indene rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +2h-indene rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +benzofuran rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of isobenzofuran rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of benzo-b-thiophene rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +benzo-c-thiophene rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +indole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 3h-indole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1h-indole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +cyclopenta-b-pyridine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of indazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of benzisoxazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of benzoxazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 2,1-benzisoxazole rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of naphthalene rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +octahydronaphthalene rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +2h-1-benzopyran rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +3h-2-benzopyran-1-one rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of quinoline rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of isoquinoline rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +cinnoline rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +quinazoline rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,8-napthyhridine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,7-napththyridine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1,5-napththridine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 1,6-napthyridine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +2h-1,3-benzoxazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +1h-2,3-benzoxazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +2h-1,2-benzoxazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +4h-1,3-benzoxazine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of anthracene rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of phenanthrene rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of phenalene rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of fluorene rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +carbazole rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +xanthene rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +acridine rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +norpinane rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of 7h-purine rings | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +steroid-ring-system rings count | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain cyclopropane rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is spiropentane ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is cyclobutane ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is cyclopentane ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain furan rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is thiophene ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain pyrrole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 2h-pyrrole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain pyrazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 2h-imidazole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,2,3-triazole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,3-dithiole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 3h-1,2-oxathiole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is isoxazole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain oxazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain thiazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain isothiazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,3,4-oxadiazole ring present | 1.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,3,4-dioxazole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,3-oxathiole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain benzene rin | 1.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is cyclohexane ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 2h-pyran rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 4h-pyran ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 2h-pyran-2-one ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 4h-pyran-4-one ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain pyridine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is pyridazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain pyrimidine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain pyrazine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain piperazine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,2,3-triazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 2h-1,3-oxazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 6h-1,2-oxazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 2h-1,2-oxazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 4h-1,4-oxazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,2,6-oxathiazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,2,4-oxadiazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,3,5-oxadiazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain morpholine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is azepine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain oxepin rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain thiepin rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain indene rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 2h-indene rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is benzofuran ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain isobenzofuran rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is benzo-c-thiophene ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is indole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 3h-indole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1h-indole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is indazole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is benzisoxazole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain benzoxazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain naphthalene rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is octahydronaphthalene ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 2h-1-benzopyran ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain quinoline rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain isoquinoline rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is cinnoline ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain quinazoline rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 1,6-napthyridine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is anthracene ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain phenanthrene rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is phenalene ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain fluorene rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is carbazole ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain xanthene rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain acridine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is norpinane ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +does the molecule contain 7h-purine rin | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +is steroid-ring-system ring present | 0.0000 | CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1 +number of single bonds | 14.0000 | N#CC(=O)C1(CO)CC1 +number of double bonds | 1.0000 | N#CC(=O)C1(CO)CC1 +triple bonds count | 1.0000 | N#CC(=O)C1(CO)CC1 +quadruple bonds count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of quintuple bonds | 0.0000 | N#CC(=O)C1(CO)CC1 +hextuple bonds count | 0.0000 | N#CC(=O)C1(CO)CC1 +one and a half bonds count | 0.0000 | N#CC(=O)C1(CO)CC1 +two and a half bonds count | 0.0000 | N#CC(=O)C1(CO)CC1 +three and a half bonds count | 0.0000 | N#CC(=O)C1(CO)CC1 +total number of four and a half bonds | 0.0000 | N#CC(=O)C1(CO)CC1 +number of five and a half bonds | 0.0000 | N#CC(=O)C1(CO)CC1 +number of aromatic bonds | 0.0000 | N#CC(=O)C1(CO)CC1 +number of ionic bonds | 0.0000 | N#CC(=O)C1(CO)CC1 +hydrogen bonds count | 0.0000 | N#CC(=O)C1(CO)CC1 +three-center bonds count | 0.0000 | N#CC(=O)C1(CO)CC1 +total number of dative one-electron bonds | 0.0000 | N#CC(=O)C1(CO)CC1 +total number of dative two-electron bonds | 0.0000 | N#CC(=O)C1(CO)CC1 +number of zero-order bonds | 0.0000 | N#CC(=O)C1(CO)CC1 +total number of bonds | 16.0000 | N#CC(=O)C1(CO)CC1 +number of rotable bonds | 3.0000 | N#CC(=O)C1(CO)CC1 +total number of valence electrons | 48.0000 | N#CC(=O)C1(CO)CC1 +molecular weight | 0.0344 | N#CC(=O)C1(CO)CC1 +ratio of carbon atoms | 0.3750 | N#CC(=O)C1(CO)CC1 +hydrogen atoms ratio | 0.4375 | N#CC(=O)C1(CO)CC1 +ratio of nitrogen atoms | 0.0625 | N#CC(=O)C1(CO)CC1 +ratio of oxygen atoms | 0.1250 | N#CC(=O)C1(CO)CC1 +total number of carbon atoms | 6.0000 | N#CC(=O)C1(CO)CC1 +number of hydrogen atoms | 7.0000 | N#CC(=O)C1(CO)CC1 +number of nitrogen atoms | 1.0000 | N#CC(=O)C1(CO)CC1 +total number of oxygen atoms | 2.0000 | N#CC(=O)C1(CO)CC1 +atoms count | 16.0000 | N#CC(=O)C1(CO)CC1 +number of hydrogen bond acceptors | 3.0000 | N#CC(=O)C1(CO)CC1 +total number of hydrogen bond donors | 1.0000 | N#CC(=O)C1(CO)CC1 +1st principal moments ratio | 0.0014 | N#CC(=O)C1(CO)CC1 +2nd principal moments ratio | 0.0004 | N#CC(=O)C1(CO)CC1 +2nd principal moments ratio (PMI) | 0.0005 | N#CC(=O)C1(CO)CC1 +asphericity of a molecule | 0.0784 | N#CC(=O)C1(CO)CC1 +eccentricity | 0.7944 | N#CC(=O)C1(CO)CC1 +1st normalized principal moments ratio | 0.6074 | N#CC(=O)C1(CO)CC1 +second normalized principal moments ratio | 0.8273 | N#CC(=O)C1(CO)CC1 +root-mean-square distance of the atoms from its center of mass | 2.0208 | N#CC(=O)C1(CO)CC1 +closeness to a perfect sphere | 0.5624 | N#CC(=O)C1(CO)CC1 +unique canonical carbon rankings | 5.0000 | N#CC(=O)C1(CO)CC1 +unique canonical hydrogen rankings | 3.0000 | N#CC(=O)C1(CO)CC1 +unique canonical nitrogen rankings | 1.0000 | N#CC(=O)C1(CO)CC1 +unique canonical oxygen rankings | 2.0000 | N#CC(=O)C1(CO)CC1 +unique canonical phosphorus rankings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of unique environments for sulfur | 0.0000 | N#CC(=O)C1(CO)CC1 +unique canonical fluorine rankings | 0.0000 | N#CC(=O)C1(CO)CC1 +unique canonical chlorine rankings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of unique environments for bromine | 0.0000 | N#CC(=O)C1(CO)CC1 +number of unique environments for iodine | 0.0000 | N#CC(=O)C1(CO)CC1 +number of carboxyl groups | 0.0000 | N#CC(=O)C1(CO)CC1 +carbonyl group count | 1.0000 | N#CC(=O)C1(CO)CC1 +number of ether groups | 0.0000 | N#CC(=O)C1(CO)CC1 +alkanol group count | 1.0000 | N#CC(=O)C1(CO)CC1 +number of thiol groups | 0.0000 | N#CC(=O)C1(CO)CC1 +halogen group count | 0.0000 | N#CC(=O)C1(CO)CC1 +amine group count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of amide groups | 0.0000 | N#CC(=O)C1(CO)CC1 +ketone group count | 1.0000 | N#CC(=O)C1(CO)CC1 +is carboxyl group present | 0.0000 | N#CC(=O)C1(CO)CC1 +is carbonyl group present | 1.0000 | N#CC(=O)C1(CO)CC1 +is ether group present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain alkanol group | 1.0000 | N#CC(=O)C1(CO)CC1 +is thiol group present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain halogen group | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain amine group | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain amide group | 0.0000 | N#CC(=O)C1(CO)CC1 +is ketone group present | 1.0000 | N#CC(=O)C1(CO)CC1 +number of cyclopropane rings | 1.0000 | N#CC(=O)C1(CO)CC1 +spiropentane rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of cyclobutane rings | 0.0000 | N#CC(=O)C1(CO)CC1 +cyclopentane rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +furan rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of thiophene rings | 0.0000 | N#CC(=O)C1(CO)CC1 +pyrrole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 2h-pyrrole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 3h-pyrrole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of pyrazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 2h-imidazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +1,2,3-triazole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,2,4-triazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,2-dithiole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +1,3-dithiole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 3h-1,2-oxathiole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of isoxazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +oxazole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +thiazole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of isothiazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +1,2,3-oxadiazole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +1,2,4-oxadiazole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,2,5-oxadiazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,3,4-oxadiazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +1,2,3,4-oxatriazole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +1,2,3,5-oxatriazole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +1,2,4-dioxazole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,3,2-dioxazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,3,4-dioxazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +5h-1,2,5-oxathiazole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +1,3-oxathiole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of benzene rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of cyclohexane rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 2h-pyran rings | 0.0000 | N#CC(=O)C1(CO)CC1 +4h-pyran rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +2h-pyran-2-one rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +4h-pyran-4-one rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,2-dioxin rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,3-dioxin rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of pyridine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +pyridazine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +pyrimidine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +pyrazine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of piperazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +1,3,5-triazine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,2,4-triazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,2,3-triazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +4h-1,2-oxazine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +2h-1,3-oxazine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +6h-1,3-oxazine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +6h-1,2-oxazine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,4-oxazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 2h-1,2-oxazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 4h-1,4-oxazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,2,5-oxathiazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,2,6-oxathiazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +1,2,4-oxadiazine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,3,5-oxadiazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of morpholine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of azepine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of oxepin rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of thiepin rings | 0.0000 | N#CC(=O)C1(CO)CC1 +4h-1,2-diazepine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of indene rings | 0.0000 | N#CC(=O)C1(CO)CC1 +2h-indene rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +benzofuran rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of isobenzofuran rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of benzo-b-thiophene rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of benzo-c-thiophene rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of indole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +3h-indole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1h-indole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +cyclopenta-b-pyridine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of indazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of benzisoxazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of benzoxazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +2,1-benzisoxazole rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of naphthalene rings | 0.0000 | N#CC(=O)C1(CO)CC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of octahydronaphthalene rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 2h-1-benzopyran rings | 0.0000 | N#CC(=O)C1(CO)CC1 +2h-1-benzopyran-2-one rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +4h-1-benzopyran-4-one rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | N#CC(=O)C1(CO)CC1 +3h-2-benzopyran-1-one rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +quinoline rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +isoquinoline rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +cinnoline rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +quinazoline rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,8-napthyhridine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 1,7-napththyridine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +1,5-napththridine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +1,6-napthyridine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 2h-1,4-benzoxazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +1h-2,3-benzoxazine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 4h-3,1-benzoxazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +2h-1,2-benzoxazine rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +anthracene rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +phenanthrene rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of phenalene rings | 0.0000 | N#CC(=O)C1(CO)CC1 +fluorene rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of carbazole rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of xanthene rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of acridine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +norpinane rings count | 0.0000 | N#CC(=O)C1(CO)CC1 +number of 7h-purine rings | 0.0000 | N#CC(=O)C1(CO)CC1 +number of steroid-ring-system rings | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain cyclopropane rin | 1.0000 | N#CC(=O)C1(CO)CC1 +is spiropentane ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is cyclobutane ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is cyclopentane ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain furan rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain thiophene rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain pyrrole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 2h-pyrrole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain pyrazole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 2h-imidazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2-dithiole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 3h-1,2-oxathiole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain isoxazole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is oxazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain thiazole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is isothiazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2,3-oxadiazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2,4-oxadiazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2,5-oxadiazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2,4-dioxazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,3,4-dioxazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain benzene rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is cyclohexane ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 2h-pyran rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 4h-pyran ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 4h-pyran-4-one ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2-dioxin ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,3-dioxin ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is pyridine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain pyridazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is pyrimidine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain pyrazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is piperazine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,3,5-triazine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 6h-1,3-oxazine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 6h-1,2-oxazine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,4-oxazine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2,5-oxathiazine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2,6-oxathiazine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2,4-oxadiazine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,3,5-oxadiazine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain morpholine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain azepine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain oxepin rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain thiepin rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain indene rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 2h-indene ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain benzofuran rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain isobenzofuran rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is benzo-b-thiophene ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is benzo-c-thiophene ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain indole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 3h-indole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1h-indole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is cyclopenta-b-pyridine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain indazole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is benzisoxazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain benzoxazole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 2,1-benzisoxazole ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain naphthalene rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain quinoline rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain isoquinoline rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain cinnoline rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is quinazoline ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,5-napththridine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 1,6-napthyridine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain anthracene rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is phenanthrene ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain phenalene rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain fluorene rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain carbazole rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain xanthene rin | 0.0000 | N#CC(=O)C1(CO)CC1 +does the molecule contain acridine rin | 0.0000 | N#CC(=O)C1(CO)CC1 +is norpinane ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is 7h-purine ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +is steroid-ring-system ring present | 0.0000 | N#CC(=O)C1(CO)CC1 +single bonds count | 20.0000 | CC1CC(C)(C=O)CO1 +double bonds count | 1.0000 | CC1CC(C)(C=O)CO1 +number of triple bonds | 0.0000 | CC1CC(C)(C=O)CO1 +total number of quadruple bonds | 0.0000 | CC1CC(C)(C=O)CO1 +total number of quintuple bonds | 0.0000 | CC1CC(C)(C=O)CO1 +hextuple bonds count | 0.0000 | CC1CC(C)(C=O)CO1 +total number of one and a half bonds | 0.0000 | CC1CC(C)(C=O)CO1 +number of two and a half bonds | 0.0000 | CC1CC(C)(C=O)CO1 +total number of three and a half bonds | 0.0000 | CC1CC(C)(C=O)CO1 +number of four and a half bonds | 0.0000 | CC1CC(C)(C=O)CO1 +five and a half bonds count | 0.0000 | CC1CC(C)(C=O)CO1 +total number of aromatic bonds | 0.0000 | CC1CC(C)(C=O)CO1 +ionic bonds count | 0.0000 | CC1CC(C)(C=O)CO1 +total number of hydrogen bonds | 0.0000 | CC1CC(C)(C=O)CO1 +three-center bonds count | 0.0000 | CC1CC(C)(C=O)CO1 +dative one-electron bonds count | 0.0000 | CC1CC(C)(C=O)CO1 +number of dative two-electron bonds | 0.0000 | CC1CC(C)(C=O)CO1 +total number of zero-order bonds | 0.0000 | CC1CC(C)(C=O)CO1 +bonds count | 21.0000 | CC1CC(C)(C=O)CO1 +number of rotable bonds | 3.0000 | CC1CC(C)(C=O)CO1 +number of valence electrons | 52.0000 | CC1CC(C)(C=O)CO1 +mass of a molecule | 0.0353 | CC1CC(C)(C=O)CO1 +percent of carbon atoms | 0.3333 | CC1CC(C)(C=O)CO1 +hydrogen atoms ratio | 0.5714 | CC1CC(C)(C=O)CO1 +percent of nitrogen atoms | 0.0000 | CC1CC(C)(C=O)CO1 +ratio of oxygen atoms | 0.0952 | CC1CC(C)(C=O)CO1 +carbon atoms count | 7.0000 | CC1CC(C)(C=O)CO1 +number of hydrogen atoms | 12.0000 | CC1CC(C)(C=O)CO1 +total number of nitrogen atoms | 0.0000 | CC1CC(C)(C=O)CO1 +total number of oxygen atoms | 2.0000 | CC1CC(C)(C=O)CO1 +total number of atoms | 21.0000 | CC1CC(C)(C=O)CO1 +number of hydrogen bond acceptors | 2.0000 | CC1CC(C)(C=O)CO1 +number of hydrogen bond donors | 0.0000 | CC1CC(C)(C=O)CO1 +first PMI | 0.0011 | CC1CC(C)(C=O)CO1 +2nd principal moments ratio | 0.0005 | CC1CC(C)(C=O)CO1 +2nd principal moments ratio (PMI) | 0.0005 | CC1CC(C)(C=O)CO1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.1948 | CC1CC(C)(C=O)CO1 +eccentricity of a molecule | 0.8870 | CC1CC(C)(C=O)CO1 +first normalized principal moments ratio | 0.4617 | CC1CC(C)(C=O)CO1 +second normalized principal moments ratio | 0.8829 | CC1CC(C)(C=O)CO1 +root-mean-square distance of the atoms from its center of mass | 2.0170 | CC1CC(C)(C=O)CO1 +spherocity index | 0.5498 | CC1CC(C)(C=O)CO1 +unique canonical carbon rankings | 7.0000 | CC1CC(C)(C=O)CO1 +unique canonical hydrogen rankings | 6.0000 | CC1CC(C)(C=O)CO1 +number of unique environments for nitrogen | 0.0000 | CC1CC(C)(C=O)CO1 +number of unique environments for oxygen | 2.0000 | CC1CC(C)(C=O)CO1 +number of unique environments for phosphorus | 0.0000 | CC1CC(C)(C=O)CO1 +unique canonical sulfur rankings | 0.0000 | CC1CC(C)(C=O)CO1 +unique canonical fluorine rankings | 0.0000 | CC1CC(C)(C=O)CO1 +unique canonical chlorine rankings | 0.0000 | CC1CC(C)(C=O)CO1 +number of unique environments for bromine | 0.0000 | CC1CC(C)(C=O)CO1 +unique canonical iodine rankings | 0.0000 | CC1CC(C)(C=O)CO1 +number of CHO2 groups | 0.0000 | CC1CC(C)(C=O)CO1 +number of CO groups | 1.0000 | CC1CC(C)(C=O)CO1 +number of ether groups | 1.0000 | CC1CC(C)(C=O)CO1 +alkanol group count | 0.0000 | CC1CC(C)(C=O)CO1 +thiol group count | 0.0000 | CC1CC(C)(C=O)CO1 +halogen group count | 0.0000 | CC1CC(C)(C=O)CO1 +amine group count | 0.0000 | CC1CC(C)(C=O)CO1 +number of amide groups | 0.0000 | CC1CC(C)(C=O)CO1 +number of ketone groups | 0.0000 | CC1CC(C)(C=O)CO1 +is carboxyl group present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain carbonyl group | 1.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain ether group | 1.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain alkanol group | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain thiol group | 0.0000 | CC1CC(C)(C=O)CO1 +is halogen group present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain amine group | 0.0000 | CC1CC(C)(C=O)CO1 +is amide group present | 0.0000 | CC1CC(C)(C=O)CO1 +is ketone group present | 0.0000 | CC1CC(C)(C=O)CO1 +cyclopropane rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of spiropentane rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of cyclobutane rings | 0.0000 | CC1CC(C)(C=O)CO1 +cyclopentane rings count | 0.0000 | CC1CC(C)(C=O)CO1 +furan rings count | 0.0000 | CC1CC(C)(C=O)CO1 +thiophene rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of pyrrole rings | 0.0000 | CC1CC(C)(C=O)CO1 +2h-pyrrole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 3h-pyrrole rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of pyrazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +2h-imidazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 1,2,3-triazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of 1,2,4-triazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +1,2-dithiole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,3-dithiole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +3h-1,2-oxathiole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +isoxazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of oxazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of thiazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +isothiazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,2,3-oxadiazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,2,4-oxadiazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 1,2,5-oxadiazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +1,3,4-oxadiazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,2,3,4-oxatriazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of 1,2,4-dioxazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +1,3,2-dioxazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,3,4-dioxazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +1,3-oxathiole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of benzene rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of cyclohexane rings | 0.0000 | CC1CC(C)(C=O)CO1 +2h-pyran rings count | 0.0000 | CC1CC(C)(C=O)CO1 +4h-pyran rings count | 0.0000 | CC1CC(C)(C=O)CO1 +2h-pyran-2-one rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 4h-pyran-4-one rings | 0.0000 | CC1CC(C)(C=O)CO1 +1,2-dioxin rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,3-dioxin rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of pyridine rings | 0.0000 | CC1CC(C)(C=O)CO1 +pyridazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of pyrimidine rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of pyrazine rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of piperazine rings | 0.0000 | CC1CC(C)(C=O)CO1 +1,3,5-triazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,2,4-triazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 1,2,3-triazine rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of 4h-1,2-oxazine rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of 2h-1,3-oxazine rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of 6h-1,3-oxazine rings | 0.0000 | CC1CC(C)(C=O)CO1 +6h-1,2-oxazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,4-oxazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +2h-1,2-oxazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +4h-1,4-oxazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,2,5-oxathiazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,2,6-oxathiazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 1,2,4-oxadiazine rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC1CC(C)(C=O)CO1 +morpholine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of azepine rings | 0.0000 | CC1CC(C)(C=O)CO1 +oxepin rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of thiepin rings | 0.0000 | CC1CC(C)(C=O)CO1 +4h-1,2-diazepine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of indene rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of 2h-indene rings | 0.0000 | CC1CC(C)(C=O)CO1 +benzofuran rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of isobenzofuran rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of benzo-b-thiophene rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of benzo-c-thiophene rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of indole rings | 0.0000 | CC1CC(C)(C=O)CO1 +3h-indole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1h-indole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC1CC(C)(C=O)CO1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +indazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of benzisoxazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of benzoxazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of 2,1-benzisoxazole rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of naphthalene rings | 0.0000 | CC1CC(C)(C=O)CO1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC1CC(C)(C=O)CO1 +octahydronaphthalene rings count | 0.0000 | CC1CC(C)(C=O)CO1 +2h-1-benzopyran rings count | 0.0000 | CC1CC(C)(C=O)CO1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC1CC(C)(C=O)CO1 +1h-2-benzopyran-1-one rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC1CC(C)(C=O)CO1 +quinoline rings count | 0.0000 | CC1CC(C)(C=O)CO1 +isoquinoline rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of cinnoline rings | 0.0000 | CC1CC(C)(C=O)CO1 +quinazoline rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,8-napthyhridine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 1,7-napththyridine rings | 0.0000 | CC1CC(C)(C=O)CO1 +1,5-napththridine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +1,6-napthyridine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +2h-1,3-benzoxazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC1CC(C)(C=O)CO1 +2h-1,2-benzoxazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +4h-1,3-benzoxazine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of anthracene rings | 0.0000 | CC1CC(C)(C=O)CO1 +number of phenanthrene rings | 0.0000 | CC1CC(C)(C=O)CO1 +phenalene rings count | 0.0000 | CC1CC(C)(C=O)CO1 +number of fluorene rings | 0.0000 | CC1CC(C)(C=O)CO1 +carbazole rings count | 0.0000 | CC1CC(C)(C=O)CO1 +xanthene rings count | 0.0000 | CC1CC(C)(C=O)CO1 +acridine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +norpinane rings count | 0.0000 | CC1CC(C)(C=O)CO1 +7h-purine rings count | 0.0000 | CC1CC(C)(C=O)CO1 +steroid-ring-system rings count | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain cyclopropane rin | 0.0000 | CC1CC(C)(C=O)CO1 +is spiropentane ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain cyclobutane rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain cyclopentane rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain furan rin | 0.0000 | CC1CC(C)(C=O)CO1 +is thiophene ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain pyrrole rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 3h-pyrrole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain pyrazole rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 2h-imidazole rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,2-dithiole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,3-dithiole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC1CC(C)(C=O)CO1 +is isoxazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is oxazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is thiazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is isothiazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,2,4-oxadiazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,2,4-dioxazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,3,4-dioxazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,3-oxathiole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain benzene rin | 0.0000 | CC1CC(C)(C=O)CO1 +is cyclohexane ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 2h-pyran rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 4h-pyran ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 2h-pyran-2-one ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,3-dioxin ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is pyridine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is pyridazine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain pyrimidine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain pyrazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain piperazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,3,5-triazine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 4h-1,2-oxazine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 6h-1,2-oxazine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,4-oxazine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 2h-1,2-oxazine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 4h-1,4-oxazine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain morpholine rin | 0.0000 | CC1CC(C)(C=O)CO1 +is azepine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is oxepin ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain thiepin rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 4h-1,2-diazepine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is indene ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 2h-indene ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is benzofuran ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is isobenzofuran ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain indole rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 3h-indole rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 1h-indole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain indazole rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain benzisoxazole rin | 0.0000 | CC1CC(C)(C=O)CO1 +is benzoxazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 2,1-benzisoxazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain naphthalene rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain quinoline rin | 0.0000 | CC1CC(C)(C=O)CO1 +is isoquinoline ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain cinnoline rin | 0.0000 | CC1CC(C)(C=O)CO1 +is quinazoline ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,8-napthyhridine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,7-napththyridine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 1,6-napthyridine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC1CC(C)(C=O)CO1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is anthracene ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain phenanthrene rin | 0.0000 | CC1CC(C)(C=O)CO1 +is phenalene ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain fluorene rin | 0.0000 | CC1CC(C)(C=O)CO1 +is carbazole ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is xanthene ring present | 0.0000 | CC1CC(C)(C=O)CO1 +is acridine ring present | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain norpinane rin | 0.0000 | CC1CC(C)(C=O)CO1 +does the molecule contain 7h-purine rin | 0.0000 | CC1CC(C)(C=O)CO1 +is steroid-ring-system ring present | 0.0000 | CC1CC(C)(C=O)CO1 +number of single bonds | 33.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of double bonds | 2.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of triple bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of quadruple bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of quintuple bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of hextuple bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of one and a half bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of two and a half bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +three and a half bonds count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of four and a half bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of five and a half bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of aromatic bonds | 17.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of ionic bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of hydrogen bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of three-center bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of dative one-electron bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +dative two-electron bonds count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of zero-order bonds | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of bonds | 52.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of rotable bonds | 4.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of valence electrons | 142.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +molecular weight | 0.1068 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +percent of carbon atoms | 0.4490 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +ratio of hydrogen atoms | 0.4286 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +nitrogen atoms ratio | 0.0612 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +ratio of oxygen atoms | 0.0612 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +carbon atoms count | 22.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +hydrogen atoms count | 21.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +nitrogen atoms count | 3.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of oxygen atoms | 3.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of atoms | 49.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +hydrogen bond acceptors count | 4.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +total number of hydrogen bond donors | 1.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1st principal moments ratio | 0.0033 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +2nd principal moments ratio | 0.0145 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +2nd principal moments ratio (PMI) | 0.0148 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +asphericity of a molecule | 0.7881 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +eccentricity of a molecule | 0.9987 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +first normalized principal moments ratio | 0.0510 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +second NPR | 0.9700 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +root-mean-square distance of the atoms from its center of mass | 5.6956 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +spherocity index of a molecule | 0.0528 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of unique environments for carbon | 16.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of unique environments for hydrogen | 11.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +unique canonical nitrogen rankings | 3.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of unique environments for oxygen | 3.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of unique environments for phosphorus | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +unique canonical sulfur rankings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of unique environments for fluorine | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of unique environments for chlorine | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of unique environments for bromine | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +unique canonical iodine rankings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of CHO2 groups | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +carbonyl group count | 2.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of C4H10O groups | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +alkanol group count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of HSR groups | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of halogen groups | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +amine group count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of amide groups | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of ketone groups | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain carboxyl group | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain carbonyl group | 1.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain ether group | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is alkanol group present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is thiol group present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain halogen group | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain amine group | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is amide group present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is ketone group present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +cyclopropane rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of spiropentane rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of cyclobutane rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +cyclopentane rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of furan rings | 1.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of thiophene rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of pyrrole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 2h-pyrrole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +3h-pyrrole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of pyrazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +2h-imidazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,2,3-triazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,2,4-triazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,2-dithiole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,3-dithiole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of isoxazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of oxazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +thiazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of isothiazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,2,5-oxadiazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,2,4-dioxazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,3,4-dioxazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,3-oxathiole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +benzene rings count | 2.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +cyclohexane rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 2h-pyran rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 4h-pyran rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +4h-pyran-4-one rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,2-dioxin rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,3-dioxin rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of pyridine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +pyridazine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +pyrimidine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +pyrazine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of piperazine rings | 1.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,3,5-triazine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,2,4-triazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,2,3-triazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +6h-1,2-oxazine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,4-oxazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +2h-1,2-oxazine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of morpholine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +azepine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +oxepin rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +thiepin rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +indene rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +2h-indene rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of benzofuran rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +isobenzofuran rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +benzo-b-thiophene rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +benzo-c-thiophene rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of indole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 3h-indole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1h-indole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of indazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +benzisoxazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of benzoxazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +2,1-benzisoxazole rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +naphthalene rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +octahydronaphthalene rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +2h-1-benzopyran rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of quinoline rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of isoquinoline rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of cinnoline rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of quinazoline rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,8-napthyhridine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,7-napththyridine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 1,5-napththridine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1,6-napthyridine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of anthracene rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of phenanthrene rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +phenalene rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of fluorene rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of carbazole rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of xanthene rings | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +acridine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +norpinane rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +7h-purine rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +steroid-ring-system rings count | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is cyclopropane ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is spiropentane ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is furan ring present | 1.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is thiophene ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain pyrrole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 2h-pyrrole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is pyrazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 2h-imidazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,3-dithiole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is isoxazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is oxazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is thiazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain isothiazole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,3-oxathiole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain benzene rin | 1.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,2-dioxin ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is pyridine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is pyridazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is pyrimidine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is pyrazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain piperazine rin | 1.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain morpholine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain azepine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain oxepin rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain thiepin rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain indene rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is benzofuran ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is isobenzofuran ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain indole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is indazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is benzisoxazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is benzoxazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is naphthalene ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is quinoline ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is isoquinoline ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain cinnoline rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain quinazoline rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is anthracene ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is phenanthrene ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is phenalene ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain fluorene rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain carbazole rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain xanthene rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is acridine ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain norpinane rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +is steroid-ring-system ring present | 0.0000 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1 +number of single bonds | 16.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of double bonds | 2.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +total number of triple bonds | 1.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +total number of quadruple bonds | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +quintuple bonds count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +total number of hextuple bonds | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +total number of one and a half bonds | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +total number of two and a half bonds | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +three and a half bonds count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +total number of four and a half bonds | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of five and a half bonds | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +aromatic bonds count | 12.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of ionic bonds | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +hydrogen bonds count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +three-center bonds count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +dative one-electron bonds count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +dative two-electron bonds count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +total number of zero-order bonds | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of bonds | 31.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of rotable bonds | 2.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of valence electrons | 104.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +molecular weight | 0.0851 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +ratio of carbon atoms | 0.4483 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +ratio of hydrogen atoms | 0.2759 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +percent of nitrogen atoms | 0.1379 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +ratio of oxygen atoms | 0.1034 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +total number of carbon atoms | 13.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +hydrogen atoms count | 8.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +total number of nitrogen atoms | 4.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +oxygen atoms count | 3.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +atoms count | 29.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +hydrogen bond acceptors count | 7.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +total number of hydrogen bond donors | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1st principal moments ratio | 0.0053 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +second principal moments ratio (PMI) | 0.0038 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +third PMI | 0.0045 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +asphericity of a molecule | 0.3848 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +eccentricity of a molecule | 0.9618 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1st normalized principal moments ratio | 0.2736 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +second normalized principal moments ratio | 0.8439 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +RMS distance of the molecule's atoms from its center of mass | 3.5888 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +closeness to a perfect sphere | 0.2074 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +unique canonical carbon rankings | 13.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of unique environments for hydrogen | 6.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of unique environments for nitrogen | 4.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of unique environments for oxygen | 3.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +unique canonical phosphorus rankings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +unique canonical sulfur rankings | 1.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +unique canonical fluorine rankings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +unique canonical chlorine rankings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +unique canonical bromine rankings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of unique environments for iodine | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of carboxyl groups | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of CO groups | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of C4H10O groups | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +alkanol group count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of HSR groups | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +halogen group count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of amine groups | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of amide groups | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of ketone groups | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is carboxyl group present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is carbonyl group present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain ether group | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is alkanol group present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain thiol group | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is halogen group present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is amine group present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain amide group | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is ketone group present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +cyclopropane rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +spiropentane rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +cyclobutane rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of cyclopentane rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of furan rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +thiophene rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +pyrrole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 2h-pyrrole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 3h-pyrrole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of pyrazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 2h-imidazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,2,3-triazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,2,4-triazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,2-dithiole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,3-dithiole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 3h-1,2-oxathiole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +isoxazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of oxazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +thiazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of isothiazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,2,3-oxadiazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,2,4-oxadiazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,2,5-oxadiazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,3,4-oxadiazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,2,3,4-oxatriazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,2,3,5-oxatriazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +3h-1,2,3-dioxazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,2,4-dioxazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,3,2-dioxazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,3,4-dioxazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,3-oxathiole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +benzene rings count | 1.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of cyclohexane rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 2h-pyran rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 4h-pyran rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +2h-pyran-2-one rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 4h-pyran-4-one rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,2-dioxin rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,3-dioxin rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +pyridine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +pyridazine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of pyrimidine rings | 1.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +pyrazine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of piperazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,3,5-triazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,2,4-triazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,2,3-triazine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +4h-1,2-oxazine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +2h-1,3-oxazine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +6h-1,3-oxazine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 6h-1,2-oxazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,4-oxazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 2h-1,2-oxazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +4h-1,4-oxazine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,2,5-oxathiazine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,2,6-oxathiazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,2,4-oxadiazine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,3,5-oxadiazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +morpholine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +azepine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of oxepin rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +thiepin rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 4h-1,2-diazepine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +indene rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 2h-indene rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +benzofuran rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +isobenzofuran rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +benzo-b-thiophene rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of benzo-c-thiophene rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of indole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +3h-indole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1h-indole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of cyclopenta-b-pyridine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +pyrano-3,4-b--pyrrole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of indazole rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +benzisoxazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +benzoxazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +2,1-benzisoxazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +naphthalene rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +octahydronaphthalene rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 2h-1-benzopyran rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 2h-1-benzopyran-2-one rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 4h-1-benzopyran-4-one rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1h-2-benzopyran-1-one rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +3h-2-benzopyran-1-one rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +quinoline rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +isoquinoline rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +cinnoline rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of quinazoline rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,8-napthyhridine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +1,7-napththyridine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,5-napththridine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1,6-napthyridine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 2h-1,3-benzoxazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 2h-1,4-benzoxazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 1h-2,3-benzoxazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +4h-3,1-benzoxazine rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 2h-1,2-benzoxazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 4h-1,3-benzoxazine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +anthracene rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +phenanthrene rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of phenalene rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +fluorene rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +carbazole rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of xanthene rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of acridine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +norpinane rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +number of 7h-purine rings | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +steroid-ring-system rings count | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain cyclopropane rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is spiropentane ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain cyclobutane rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain cyclopentane rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain furan rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is thiophene ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is pyrrole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 2h-pyrrole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 3h-pyrrole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain pyrazole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 2h-imidazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,2,3-triazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,2,4-triazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,2-dithiole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 1,3-dithiole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 3h-1,2-oxathiole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is isoxazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain oxazole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain thiazole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain isothiazole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,2,3-oxadiazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,2,4-oxadiazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,2,5-oxadiazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,3,4-oxadiazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 3h-1,2,3-dioxazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,2,4-dioxazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,3,2-dioxazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,3,4-dioxazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,3-oxathiole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is benzene ring present | 1.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is cyclohexane ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 2h-pyran ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 4h-pyran ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 4h-pyran-4-one ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 1,2-dioxin rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 1,3-dioxin rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is pyridine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain pyridazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is pyrimidine ring present | 1.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain pyrazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain piperazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,3,5-triazine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,2,4-triazine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,2,3-triazine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 2h-1,3-oxazine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 6h-1,3-oxazine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 6h-1,2-oxazine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 1,4-oxazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,2,6-oxathiazine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,3,5-oxadiazine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain morpholine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is azepine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is oxepin ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is thiepin ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain indene rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 2h-indene ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is benzofuran ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain isobenzofuran rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain benzo-b-thiophene rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is benzo-c-thiophene ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain indole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 3h-indole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 1h-indole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is cyclopenta-b-pyridine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain indazole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain benzisoxazole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain benzoxazole rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 2,1-benzisoxazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is naphthalene ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain octahydronaphthalene rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 4h-1-benzopyran-4-one ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 3h-2-benzopyran-1-one ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is quinoline ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain isoquinoline rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain cinnoline rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain quinazoline rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,8-napthyhridine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,7-napththyridine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,5-napththridine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 1,6-napthyridine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 2h-1,2-benzoxazine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is 4h-1,3-benzoxazine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain anthracene rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is phenanthrene ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is phenalene ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is fluorene ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is carbazole ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain xanthene rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is acridine ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is norpinane ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +does the molecule contain 7h-purine rin | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +is steroid-ring-system ring present | 0.0000 | N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 +total number of single bonds | 39.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +total number of double bonds | 5.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +total number of triple bonds | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +quadruple bonds count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +quintuple bonds count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of hextuple bonds | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +total number of one and a half bonds | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of two and a half bonds | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of three and a half bonds | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +four and a half bonds count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +total number of five and a half bonds | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +aromatic bonds count | 12.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +ionic bonds count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of hydrogen bonds | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +total number of three-center bonds | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of dative one-electron bonds | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +total number of dative two-electron bonds | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +total number of zero-order bonds | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +total number of bonds | 56.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of rotable bonds | 10.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +valence electrons count | 160.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +molecular weight | 0.1201 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +ratio of carbon atoms | 0.4259 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +percent of hydrogen atoms | 0.4259 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +nitrogen atoms ratio | 0.0556 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +oxygen atoms ratio | 0.0926 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +total number of carbon atoms | 23.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of hydrogen atoms | 23.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +total number of nitrogen atoms | 3.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +oxygen atoms count | 5.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +atoms count | 54.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of hydrogen bond acceptors | 7.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +total number of hydrogen bond donors | 2.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1st principal moments ratio | 0.0131 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +2nd principal moments ratio | 0.0082 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +third principal moments ratio | 0.0097 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.3964 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +eccentricity of a molecule | 0.9495 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +first NPR | 0.3138 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +second normalized principal moments ratio | 0.8380 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +radius of gyration of a molecule | 4.4813 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +spherocity index | 0.2140 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +unique canonical carbon rankings | 18.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +unique canonical hydrogen rankings | 12.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +unique canonical nitrogen rankings | 3.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of unique environments for oxygen | 5.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of unique environments for phosphorus | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of unique environments for sulfur | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of unique environments for fluorine | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +unique canonical chlorine rankings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of unique environments for bromine | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +unique canonical iodine rankings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of CHO2 groups | 1.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +carbonyl group count | 3.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of C4H10O groups | 1.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +alkanol group count | 1.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of HSR groups | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +halogen group count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of amine groups | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +amide group count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of ketone groups | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain carboxyl group | 1.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain carbonyl group | 1.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is ether group present | 1.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is alkanol group present | 1.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain thiol group | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain halogen group | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is amine group present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is amide group present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is ketone group present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +cyclopropane rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of spiropentane rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of cyclobutane rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +cyclopentane rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +furan rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +thiophene rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +pyrrole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 2h-pyrrole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 3h-pyrrole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of pyrazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 2h-imidazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,2,3-triazole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 1,2,4-triazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 1,2-dithiole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,3-dithiole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +isoxazole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of oxazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of thiazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +isothiazole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,2,3-oxadiazole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,2,4-oxadiazole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,2,5-oxadiazole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,3,4-oxadiazole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,3,4-dioxazole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,3-oxathiole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +benzene rings count | 2.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +cyclohexane rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +2h-pyran rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +4h-pyran rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 2h-pyran-2-one rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 4h-pyran-4-one rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,2-dioxin rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,3-dioxin rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +pyridine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +pyridazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +pyrimidine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of pyrazine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of piperazine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,3,5-triazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 1,2,4-triazine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 1,2,3-triazine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +2h-1,3-oxazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +6h-1,3-oxazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,4-oxazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,2,5-oxathiazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,2,4-oxadiazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,3,5-oxadiazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +morpholine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +azepine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +oxepin rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +thiepin rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +indene rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 2h-indene rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of benzofuran rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +isobenzofuran rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +benzo-b-thiophene rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +benzo-c-thiophene rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of indole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 3h-indole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1h-indole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of indazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of benzisoxazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of benzoxazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +2,1-benzisoxazole rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +naphthalene rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +octahydronaphthalene rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +2h-1-benzopyran rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +quinoline rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of isoquinoline rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of cinnoline rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of quinazoline rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,8-napthyhridine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 1,7-napththyridine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1,5-napththridine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 1,6-napthyridine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +2h-1,4-benzoxazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of anthracene rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +phenanthrene rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of phenalene rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +fluorene rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of carbazole rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of xanthene rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of acridine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +norpinane rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of 7h-purine rings | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +steroid-ring-system rings count | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is cyclopropane ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain spiropentane rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is cyclobutane ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain cyclopentane rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain furan rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is thiophene ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain pyrrole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain pyrazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,2,4-triazole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,2-dithiole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain isoxazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is oxazole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain thiazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain isothiazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,3-oxathiole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is benzene ring present | 1.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is cyclohexane ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 2h-pyran ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 4h-pyran ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 2h-pyran-2-one ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 4h-pyran-4-one ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,3-dioxin ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain pyridine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is pyridazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain pyrimidine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is pyrazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is piperazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,3,5-triazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,2,4-triazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,2,3-triazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,4-oxazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain morpholine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is azepine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain oxepin rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is thiepin ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain indene rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 2h-indene ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is benzofuran ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is benzo-b-thiophene ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is benzo-c-thiophene ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain indole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 3h-indole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1h-indole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain indazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is benzisoxazole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is benzoxazole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain naphthalene rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is quinoline ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is isoquinoline ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is cinnoline ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is quinazoline ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1,7-napththyridine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain anthracene rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain phenanthrene rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain phenalene rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain fluorene rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is carbazole ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is xanthene ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is acridine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is norpinane ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +is 7h-purine ring present | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 +number of single bonds | 29.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +double bonds count | 2.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of triple bonds | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +quadruple bonds count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of quintuple bonds | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of hextuple bonds | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +total number of one and a half bonds | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of two and a half bonds | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +total number of three and a half bonds | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +total number of four and a half bonds | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +five and a half bonds count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +aromatic bonds count | 18.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of ionic bonds | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +total number of hydrogen bonds | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +three-center bonds count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +dative one-electron bonds count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +total number of dative two-electron bonds | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of zero-order bonds | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +total number of bonds | 49.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +rotable bonds count | 7.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +total number of valence electrons | 136.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +mass of a molecule | 0.1025 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +carbon atoms ratio | 0.4681 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +hydrogen atoms ratio | 0.4255 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +nitrogen atoms ratio | 0.0426 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +percent of oxygen atoms | 0.0638 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of carbon atoms | 22.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of hydrogen atoms | 20.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +total number of nitrogen atoms | 2.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +total number of oxygen atoms | 3.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +atoms count | 47.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of hydrogen bond acceptors | 3.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +total number of hydrogen bond donors | 2.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1st principal moments ratio | 0.0036 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +second PMI | 0.0150 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +2nd principal moments ratio (PMI) | 0.0154 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +asphericity of a molecule | 0.7814 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +eccentricity | 0.9985 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1st normalized principal moments ratio | 0.0539 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +2nd normalized principal moments ratio | 0.9685 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +root-mean-square distance of the atoms from its center of mass | 5.9241 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +spherocity index of a molecule | 0.0547 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of unique environments for carbon | 16.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +unique canonical hydrogen rankings | 11.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of unique environments for nitrogen | 2.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of unique environments for oxygen | 3.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of unique environments for phosphorus | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of unique environments for sulfur | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +unique canonical fluorine rankings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of unique environments for chlorine | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of unique environments for bromine | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +unique canonical iodine rankings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of carboxyl groups | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +carbonyl group count | 2.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of ether groups | 1.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +alkanol group count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +thiol group count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of halogen groups | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +amine group count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +amide group count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +ketone group count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain carboxyl group | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is carbonyl group present | 1.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain ether group | 1.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is alkanol group present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is thiol group present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain halogen group | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is amine group present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is amide group present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain ketone group | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of cyclopropane rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +spiropentane rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of cyclobutane rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of cyclopentane rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of furan rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +thiophene rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of pyrrole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 2h-pyrrole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +3h-pyrrole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of pyrazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 2h-imidazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,2,3-triazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,2,4-triazole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,2-dithiole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,3-dithiole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of isoxazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +oxazole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +thiazole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of isothiazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,2,4-oxadiazole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,3,4-oxadiazole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,2,4-dioxazole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,3,2-dioxazole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,3-oxathiole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +benzene rings count | 3.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of cyclohexane rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +2h-pyran rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 4h-pyran rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 2h-pyran-2-one rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +4h-pyran-4-one rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,2-dioxin rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,3-dioxin rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +pyridine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +pyridazine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of pyrimidine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of pyrazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of piperazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,3,5-triazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,2,4-triazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,2,3-triazine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +6h-1,3-oxazine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,4-oxazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +2h-1,2-oxazine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,2,5-oxathiazine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,2,6-oxathiazine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,2,4-oxadiazine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of morpholine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of azepine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +oxepin rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of thiepin rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +indene rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 2h-indene rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of benzofuran rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of isobenzofuran rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +benzo-b-thiophene rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +benzo-c-thiophene rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of indole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 3h-indole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1h-indole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of indazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +benzisoxazole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +benzoxazole rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of naphthalene rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +octahydronaphthalene rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +2h-1-benzopyran rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +quinoline rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of isoquinoline rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +cinnoline rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of quinazoline rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,8-napthyhridine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,7-napththyridine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1,5-napththridine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 1,6-napthyridine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of anthracene rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +phenanthrene rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +phenalene rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of fluorene rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of carbazole rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +xanthene rings count | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of acridine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of norpinane rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of 7h-purine rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +number of steroid-ring-system rings | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is cyclopropane ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain spiropentane rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is cyclobutane ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain cyclopentane rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain furan rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is thiophene ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain pyrrole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain pyrazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 2h-imidazole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain isoxazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain oxazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain thiazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is isothiazole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,3-oxathiole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain benzene rin | 1.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain cyclohexane rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,3-dioxin ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain pyridine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain pyridazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is pyrimidine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain pyrazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain piperazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,3,5-triazine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,2,4-triazine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain morpholine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is azepine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain oxepin rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is thiepin ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is indene ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 2h-indene ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain benzofuran rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is isobenzofuran ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is benzo-b-thiophene ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is benzo-c-thiophene ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain indole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 3h-indole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1h-indole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is indazole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is benzoxazole ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain naphthalene rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 2h-1-benzopyran ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain quinoline rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is isoquinoline ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is cinnoline ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain quinazoline rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,8-napthyhridine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1,7-napththyridine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain anthracene rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is phenanthrene ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain phenalene rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain fluorene rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain carbazole rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is xanthene ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain acridine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +is norpinane ring present | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain 7h-purine rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 +total number of single bonds | 4.0000 | Clc1nccnc1Cl +double bonds count | 0.0000 | Clc1nccnc1Cl +triple bonds count | 0.0000 | Clc1nccnc1Cl +number of quadruple bonds | 0.0000 | Clc1nccnc1Cl +total number of quintuple bonds | 0.0000 | Clc1nccnc1Cl +total number of hextuple bonds | 0.0000 | Clc1nccnc1Cl +total number of one and a half bonds | 0.0000 | Clc1nccnc1Cl +number of two and a half bonds | 0.0000 | Clc1nccnc1Cl +number of three and a half bonds | 0.0000 | Clc1nccnc1Cl +total number of four and a half bonds | 0.0000 | Clc1nccnc1Cl +total number of five and a half bonds | 0.0000 | Clc1nccnc1Cl +total number of aromatic bonds | 6.0000 | Clc1nccnc1Cl +number of ionic bonds | 0.0000 | Clc1nccnc1Cl +hydrogen bonds count | 0.0000 | Clc1nccnc1Cl +total number of three-center bonds | 0.0000 | Clc1nccnc1Cl +total number of dative one-electron bonds | 0.0000 | Clc1nccnc1Cl +total number of dative two-electron bonds | 0.0000 | Clc1nccnc1Cl +number of zero-order bonds | 0.0000 | Clc1nccnc1Cl +total number of bonds | 10.0000 | Clc1nccnc1Cl +total number of rotable bonds | 0.0000 | Clc1nccnc1Cl +valence electrons count | 42.0000 | Clc1nccnc1Cl +mass of a molecule | 0.0413 | Clc1nccnc1Cl +percent of carbon atoms | 0.4000 | Clc1nccnc1Cl +percent of hydrogen atoms | 0.2000 | Clc1nccnc1Cl +percent of nitrogen atoms | 0.2000 | Clc1nccnc1Cl +percent of oxygen atoms | 0.0000 | Clc1nccnc1Cl +total number of carbon atoms | 4.0000 | Clc1nccnc1Cl +total number of hydrogen atoms | 2.0000 | Clc1nccnc1Cl +number of nitrogen atoms | 2.0000 | Clc1nccnc1Cl +total number of oxygen atoms | 0.0000 | Clc1nccnc1Cl +atoms count | 10.0000 | Clc1nccnc1Cl +number of hydrogen bond acceptors | 2.0000 | Clc1nccnc1Cl +number of hydrogen bond donors | 0.0000 | Clc1nccnc1Cl +1st principal moments ratio | 0.0015 | Clc1nccnc1Cl +second PMI | 0.0004 | Clc1nccnc1Cl +2nd principal moments ratio (PMI) | 0.0007 | Clc1nccnc1Cl +the deviation of a surface or object from a perfect sphere | 0.2550 | Clc1nccnc1Cl +eccentricity | 0.8883 | Clc1nccnc1Cl +1st normalized principal moments ratio | 0.4593 | Clc1nccnc1Cl +2nd normalized principal moments ratio | 0.5407 | Clc1nccnc1Cl +radius of gyration of a molecule | 2.0139 | Clc1nccnc1Cl +closeness to a perfect sphere | 0.0000 | Clc1nccnc1Cl +number of unique environments for carbon | 2.0000 | Clc1nccnc1Cl +unique canonical hydrogen rankings | 1.0000 | Clc1nccnc1Cl +unique canonical nitrogen rankings | 1.0000 | Clc1nccnc1Cl +unique canonical oxygen rankings | 0.0000 | Clc1nccnc1Cl +unique canonical phosphorus rankings | 0.0000 | Clc1nccnc1Cl +unique canonical sulfur rankings | 0.0000 | Clc1nccnc1Cl +number of unique environments for fluorine | 0.0000 | Clc1nccnc1Cl +number of unique environments for chlorine | 1.0000 | Clc1nccnc1Cl +number of unique environments for bromine | 0.0000 | Clc1nccnc1Cl +unique canonical iodine rankings | 0.0000 | Clc1nccnc1Cl +number of CHO2 groups | 0.0000 | Clc1nccnc1Cl +number of carbonyl groups | 0.0000 | Clc1nccnc1Cl +ether group count | 0.0000 | Clc1nccnc1Cl +alkanol group count | 0.0000 | Clc1nccnc1Cl +number of thiol groups | 0.0000 | Clc1nccnc1Cl +halogen group count | 2.0000 | Clc1nccnc1Cl +number of amine groups | 0.0000 | Clc1nccnc1Cl +amide group count | 0.0000 | Clc1nccnc1Cl +ketone group count | 0.0000 | Clc1nccnc1Cl +is carboxyl group present | 0.0000 | Clc1nccnc1Cl +is carbonyl group present | 0.0000 | Clc1nccnc1Cl +does the molecule contain ether group | 0.0000 | Clc1nccnc1Cl +does the molecule contain alkanol group | 0.0000 | Clc1nccnc1Cl +does the molecule contain thiol group | 0.0000 | Clc1nccnc1Cl +does the molecule contain halogen group | 1.0000 | Clc1nccnc1Cl +does the molecule contain amine group | 0.0000 | Clc1nccnc1Cl +does the molecule contain amide group | 0.0000 | Clc1nccnc1Cl +does the molecule contain ketone group | 0.0000 | Clc1nccnc1Cl +number of cyclopropane rings | 0.0000 | Clc1nccnc1Cl +number of spiropentane rings | 0.0000 | Clc1nccnc1Cl +number of cyclobutane rings | 0.0000 | Clc1nccnc1Cl +cyclopentane rings count | 0.0000 | Clc1nccnc1Cl +furan rings count | 0.0000 | Clc1nccnc1Cl +thiophene rings count | 0.0000 | Clc1nccnc1Cl +number of pyrrole rings | 0.0000 | Clc1nccnc1Cl +2h-pyrrole rings count | 0.0000 | Clc1nccnc1Cl +3h-pyrrole rings count | 0.0000 | Clc1nccnc1Cl +pyrazole rings count | 0.0000 | Clc1nccnc1Cl +number of 2h-imidazole rings | 0.0000 | Clc1nccnc1Cl +1,2,3-triazole rings count | 0.0000 | Clc1nccnc1Cl +1,2,4-triazole rings count | 0.0000 | Clc1nccnc1Cl +number of 1,2-dithiole rings | 0.0000 | Clc1nccnc1Cl +1,3-dithiole rings count | 0.0000 | Clc1nccnc1Cl +number of 3h-1,2-oxathiole rings | 0.0000 | Clc1nccnc1Cl +number of isoxazole rings | 0.0000 | Clc1nccnc1Cl +oxazole rings count | 0.0000 | Clc1nccnc1Cl +number of thiazole rings | 0.0000 | Clc1nccnc1Cl +isothiazole rings count | 0.0000 | Clc1nccnc1Cl +number of 1,2,3-oxadiazole rings | 0.0000 | Clc1nccnc1Cl +number of 1,2,4-oxadiazole rings | 0.0000 | Clc1nccnc1Cl +1,2,5-oxadiazole rings count | 0.0000 | Clc1nccnc1Cl +number of 1,3,4-oxadiazole rings | 0.0000 | Clc1nccnc1Cl +number of 1,2,3,4-oxatriazole rings | 0.0000 | Clc1nccnc1Cl +number of 1,2,3,5-oxatriazole rings | 0.0000 | Clc1nccnc1Cl +3h-1,2,3-dioxazole rings count | 0.0000 | Clc1nccnc1Cl +1,2,4-dioxazole rings count | 0.0000 | Clc1nccnc1Cl +1,3,2-dioxazole rings count | 0.0000 | Clc1nccnc1Cl +1,3,4-dioxazole rings count | 0.0000 | Clc1nccnc1Cl +5h-1,2,5-oxathiazole rings count | 0.0000 | Clc1nccnc1Cl +number of 1,3-oxathiole rings | 0.0000 | Clc1nccnc1Cl +benzene rings count | 0.0000 | Clc1nccnc1Cl +cyclohexane rings count | 0.0000 | Clc1nccnc1Cl +2h-pyran rings count | 0.0000 | Clc1nccnc1Cl +4h-pyran rings count | 0.0000 | Clc1nccnc1Cl +number of 2h-pyran-2-one rings | 0.0000 | Clc1nccnc1Cl +4h-pyran-4-one rings count | 0.0000 | Clc1nccnc1Cl +1,2-dioxin rings count | 0.0000 | Clc1nccnc1Cl +number of 1,3-dioxin rings | 0.0000 | Clc1nccnc1Cl +pyridine rings count | 0.0000 | Clc1nccnc1Cl +number of pyridazine rings | 0.0000 | Clc1nccnc1Cl +pyrimidine rings count | 0.0000 | Clc1nccnc1Cl +pyrazine rings count | 1.0000 | Clc1nccnc1Cl +piperazine rings count | 0.0000 | Clc1nccnc1Cl +number of 1,3,5-triazine rings | 0.0000 | Clc1nccnc1Cl +number of 1,2,4-triazine rings | 0.0000 | Clc1nccnc1Cl +number of 1,2,3-triazine rings | 0.0000 | Clc1nccnc1Cl +number of 4h-1,2-oxazine rings | 0.0000 | Clc1nccnc1Cl +2h-1,3-oxazine rings count | 0.0000 | Clc1nccnc1Cl +6h-1,3-oxazine rings count | 0.0000 | Clc1nccnc1Cl +number of 6h-1,2-oxazine rings | 0.0000 | Clc1nccnc1Cl +number of 1,4-oxazine rings | 0.0000 | Clc1nccnc1Cl +number of 2h-1,2-oxazine rings | 0.0000 | Clc1nccnc1Cl +4h-1,4-oxazine rings count | 0.0000 | Clc1nccnc1Cl +1,2,5-oxathiazine rings count | 0.0000 | Clc1nccnc1Cl +number of 1,2,6-oxathiazine rings | 0.0000 | Clc1nccnc1Cl +1,2,4-oxadiazine rings count | 0.0000 | Clc1nccnc1Cl +1,3,5-oxadiazine rings count | 0.0000 | Clc1nccnc1Cl +morpholine rings count | 0.0000 | Clc1nccnc1Cl +azepine rings count | 0.0000 | Clc1nccnc1Cl +number of oxepin rings | 0.0000 | Clc1nccnc1Cl +thiepin rings count | 0.0000 | Clc1nccnc1Cl +4h-1,2-diazepine rings count | 0.0000 | Clc1nccnc1Cl +indene rings count | 0.0000 | Clc1nccnc1Cl +number of 2h-indene rings | 0.0000 | Clc1nccnc1Cl +number of benzofuran rings | 0.0000 | Clc1nccnc1Cl +number of isobenzofuran rings | 0.0000 | Clc1nccnc1Cl +number of benzo-b-thiophene rings | 0.0000 | Clc1nccnc1Cl +number of benzo-c-thiophene rings | 0.0000 | Clc1nccnc1Cl +indole rings count | 0.0000 | Clc1nccnc1Cl +number of 3h-indole rings | 0.0000 | Clc1nccnc1Cl +number of 1h-indole rings | 0.0000 | Clc1nccnc1Cl +cyclopenta-b-pyridine rings count | 0.0000 | Clc1nccnc1Cl +pyrano-3,4-b--pyrrole rings count | 0.0000 | Clc1nccnc1Cl +number of indazole rings | 0.0000 | Clc1nccnc1Cl +benzisoxazole rings count | 0.0000 | Clc1nccnc1Cl +number of benzoxazole rings | 0.0000 | Clc1nccnc1Cl +2,1-benzisoxazole rings count | 0.0000 | Clc1nccnc1Cl +naphthalene rings count | 0.0000 | Clc1nccnc1Cl +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Clc1nccnc1Cl +number of octahydronaphthalene rings | 0.0000 | Clc1nccnc1Cl +number of 2h-1-benzopyran rings | 0.0000 | Clc1nccnc1Cl +number of 2h-1-benzopyran-2-one rings | 0.0000 | Clc1nccnc1Cl +number of 4h-1-benzopyran-4-one rings | 0.0000 | Clc1nccnc1Cl +1h-2-benzopyran-1-one rings count | 0.0000 | Clc1nccnc1Cl +number of 3h-2-benzopyran-1-one rings | 0.0000 | Clc1nccnc1Cl +quinoline rings count | 0.0000 | Clc1nccnc1Cl +isoquinoline rings count | 0.0000 | Clc1nccnc1Cl +cinnoline rings count | 0.0000 | Clc1nccnc1Cl +quinazoline rings count | 0.0000 | Clc1nccnc1Cl +number of 1,8-napthyhridine rings | 0.0000 | Clc1nccnc1Cl +number of 1,7-napththyridine rings | 0.0000 | Clc1nccnc1Cl +1,5-napththridine rings count | 0.0000 | Clc1nccnc1Cl +1,6-napthyridine rings count | 0.0000 | Clc1nccnc1Cl +2h-1,3-benzoxazine rings count | 0.0000 | Clc1nccnc1Cl +2h-1,4-benzoxazine rings count | 0.0000 | Clc1nccnc1Cl +1h-2,3-benzoxazine rings count | 0.0000 | Clc1nccnc1Cl +number of 4h-3,1-benzoxazine rings | 0.0000 | Clc1nccnc1Cl +2h-1,2-benzoxazine rings count | 0.0000 | Clc1nccnc1Cl +4h-1,3-benzoxazine rings count | 0.0000 | Clc1nccnc1Cl +anthracene rings count | 0.0000 | Clc1nccnc1Cl +phenanthrene rings count | 0.0000 | Clc1nccnc1Cl +number of phenalene rings | 0.0000 | Clc1nccnc1Cl +number of fluorene rings | 0.0000 | Clc1nccnc1Cl +carbazole rings count | 0.0000 | Clc1nccnc1Cl +number of xanthene rings | 0.0000 | Clc1nccnc1Cl +acridine rings count | 0.0000 | Clc1nccnc1Cl +norpinane rings count | 0.0000 | Clc1nccnc1Cl +7h-purine rings count | 0.0000 | Clc1nccnc1Cl +number of steroid-ring-system rings | 0.0000 | Clc1nccnc1Cl +is cyclopropane ring present | 0.0000 | Clc1nccnc1Cl +is spiropentane ring present | 0.0000 | Clc1nccnc1Cl +is cyclobutane ring present | 0.0000 | Clc1nccnc1Cl +is cyclopentane ring present | 0.0000 | Clc1nccnc1Cl +is furan ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain thiophene rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain pyrrole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 2h-pyrrole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 3h-pyrrole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain pyrazole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 2h-imidazole rin | 0.0000 | Clc1nccnc1Cl +is 1,2,3-triazole ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,2,4-triazole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,2-dithiole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,3-dithiole rin | 0.0000 | Clc1nccnc1Cl +is 3h-1,2-oxathiole ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain isoxazole rin | 0.0000 | Clc1nccnc1Cl +is oxazole ring present | 0.0000 | Clc1nccnc1Cl +is thiazole ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain isothiazole rin | 0.0000 | Clc1nccnc1Cl +is 1,2,3-oxadiazole ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Clc1nccnc1Cl +is 1,2,5-oxadiazole ring present | 0.0000 | Clc1nccnc1Cl +is 1,3,4-oxadiazole ring present | 0.0000 | Clc1nccnc1Cl +is 1,2,3,4-oxatriazole ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Clc1nccnc1Cl +is 1,3-oxathiole ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain benzene rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain cyclohexane rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 2h-pyran rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 4h-pyran rin | 0.0000 | Clc1nccnc1Cl +is 2h-pyran-2-one ring present | 0.0000 | Clc1nccnc1Cl +is 4h-pyran-4-one ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,2-dioxin rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,3-dioxin rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain pyridine rin | 0.0000 | Clc1nccnc1Cl +is pyridazine ring present | 0.0000 | Clc1nccnc1Cl +is pyrimidine ring present | 0.0000 | Clc1nccnc1Cl +is pyrazine ring present | 1.0000 | Clc1nccnc1Cl +is piperazine ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,3,5-triazine rin | 0.0000 | Clc1nccnc1Cl +is 1,2,4-triazine ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,2,3-triazine rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Clc1nccnc1Cl +is 1,4-oxazine ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Clc1nccnc1Cl +is 4h-1,4-oxazine ring present | 0.0000 | Clc1nccnc1Cl +is 1,2,5-oxathiazine ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Clc1nccnc1Cl +is 1,3,5-oxadiazine ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain morpholine rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain azepine rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain oxepin rin | 0.0000 | Clc1nccnc1Cl +is thiepin ring present | 0.0000 | Clc1nccnc1Cl +is 4h-1,2-diazepine ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain indene rin | 0.0000 | Clc1nccnc1Cl +is 2h-indene ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain benzofuran rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain isobenzofuran rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain benzo-b-thiophene rin | 0.0000 | Clc1nccnc1Cl +is benzo-c-thiophene ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain indole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 3h-indole rin | 0.0000 | Clc1nccnc1Cl +is 1h-indole ring present | 0.0000 | Clc1nccnc1Cl +is cyclopenta-b-pyridine ring present | 0.0000 | Clc1nccnc1Cl +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Clc1nccnc1Cl +is indazole ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain benzisoxazole rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain benzoxazole rin | 0.0000 | Clc1nccnc1Cl +is 2,1-benzisoxazole ring present | 0.0000 | Clc1nccnc1Cl +is naphthalene ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain octahydronaphthalene rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Clc1nccnc1Cl +is 4h-1-benzopyran-4-one ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain quinoline rin | 0.0000 | Clc1nccnc1Cl +is isoquinoline ring present | 0.0000 | Clc1nccnc1Cl +is cinnoline ring present | 0.0000 | Clc1nccnc1Cl +is quinazoline ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Clc1nccnc1Cl +is 1,7-napththyridine ring present | 0.0000 | Clc1nccnc1Cl +is 1,5-napththridine ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 1,6-napthyridine rin | 0.0000 | Clc1nccnc1Cl +is 2h-1,3-benzoxazine ring present | 0.0000 | Clc1nccnc1Cl +is 2h-1,4-benzoxazine ring present | 0.0000 | Clc1nccnc1Cl +is 1h-2,3-benzoxazine ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Clc1nccnc1Cl +is 2h-1,2-benzoxazine ring present | 0.0000 | Clc1nccnc1Cl +is 4h-1,3-benzoxazine ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain anthracene rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain phenanthrene rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain phenalene rin | 0.0000 | Clc1nccnc1Cl +does the molecule contain fluorene rin | 0.0000 | Clc1nccnc1Cl +is carbazole ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain xanthene rin | 0.0000 | Clc1nccnc1Cl +is acridine ring present | 0.0000 | Clc1nccnc1Cl +is norpinane ring present | 0.0000 | Clc1nccnc1Cl +is 7h-purine ring present | 0.0000 | Clc1nccnc1Cl +does the molecule contain steroid-ring-system rin | 0.0000 | Clc1nccnc1Cl +single bonds count | 11.0000 | C#CCn1cccc1N +double bonds count | 0.0000 | C#CCn1cccc1N +total number of triple bonds | 1.0000 | C#CCn1cccc1N +quadruple bonds count | 0.0000 | C#CCn1cccc1N +number of quintuple bonds | 0.0000 | C#CCn1cccc1N +total number of hextuple bonds | 0.0000 | C#CCn1cccc1N +total number of one and a half bonds | 0.0000 | C#CCn1cccc1N +two and a half bonds count | 0.0000 | C#CCn1cccc1N +total number of three and a half bonds | 0.0000 | C#CCn1cccc1N +number of four and a half bonds | 0.0000 | C#CCn1cccc1N +total number of five and a half bonds | 0.0000 | C#CCn1cccc1N +total number of aromatic bonds | 5.0000 | C#CCn1cccc1N +total number of ionic bonds | 0.0000 | C#CCn1cccc1N +total number of hydrogen bonds | 0.0000 | C#CCn1cccc1N +number of three-center bonds | 0.0000 | C#CCn1cccc1N +dative one-electron bonds count | 0.0000 | C#CCn1cccc1N +total number of dative two-electron bonds | 0.0000 | C#CCn1cccc1N +total number of zero-order bonds | 0.0000 | C#CCn1cccc1N +total number of bonds | 17.0000 | C#CCn1cccc1N +number of rotable bonds | 2.0000 | C#CCn1cccc1N +valence electrons count | 46.0000 | C#CCn1cccc1N +mass of a molecule | 0.0330 | C#CCn1cccc1N +percent of carbon atoms | 0.4118 | C#CCn1cccc1N +percent of hydrogen atoms | 0.4706 | C#CCn1cccc1N +percent of nitrogen atoms | 0.1176 | C#CCn1cccc1N +ratio of oxygen atoms | 0.0000 | C#CCn1cccc1N +carbon atoms count | 7.0000 | C#CCn1cccc1N +total number of hydrogen atoms | 8.0000 | C#CCn1cccc1N +total number of nitrogen atoms | 2.0000 | C#CCn1cccc1N +oxygen atoms count | 0.0000 | C#CCn1cccc1N +total number of atoms | 17.0000 | C#CCn1cccc1N +number of hydrogen bond acceptors | 2.0000 | C#CCn1cccc1N +number of hydrogen bond donors | 1.0000 | C#CCn1cccc1N +first PMI | 0.0009 | C#CCn1cccc1N +2nd principal moments ratio | 0.0005 | C#CCn1cccc1N +third PMI | 0.0006 | C#CCn1cccc1N +the deviation of a surface or object from a perfect sphere | 0.2998 | C#CCn1cccc1N +eccentricity | 0.9403 | C#CCn1cccc1N +first normalized principal moments ratio | 0.3403 | C#CCn1cccc1N +2nd normalized principal moments ratio | 0.7987 | C#CCn1cccc1N +root-mean-square distance of the atoms from its center of mass | 2.1035 | C#CCn1cccc1N +closeness to a perfect sphere | 0.2962 | C#CCn1cccc1N +number of unique environments for carbon | 7.0000 | C#CCn1cccc1N +unique canonical hydrogen rankings | 6.0000 | C#CCn1cccc1N +unique canonical nitrogen rankings | 2.0000 | C#CCn1cccc1N +unique canonical oxygen rankings | 0.0000 | C#CCn1cccc1N +number of unique environments for phosphorus | 0.0000 | C#CCn1cccc1N +number of unique environments for sulfur | 0.0000 | C#CCn1cccc1N +unique canonical fluorine rankings | 0.0000 | C#CCn1cccc1N +unique canonical chlorine rankings | 0.0000 | C#CCn1cccc1N +number of unique environments for bromine | 0.0000 | C#CCn1cccc1N +number of unique environments for iodine | 0.0000 | C#CCn1cccc1N +carboxyl group count | 0.0000 | C#CCn1cccc1N +carbonyl group count | 0.0000 | C#CCn1cccc1N +number of C4H10O groups | 0.0000 | C#CCn1cccc1N +number of alkanol groups | 0.0000 | C#CCn1cccc1N +number of HSR groups | 0.0000 | C#CCn1cccc1N +number of halogen groups | 0.0000 | C#CCn1cccc1N +number of amine groups | 1.0000 | C#CCn1cccc1N +amide group count | 1.0000 | C#CCn1cccc1N +ketone group count | 0.0000 | C#CCn1cccc1N +does the molecule contain carboxyl group | 0.0000 | C#CCn1cccc1N +is carbonyl group present | 0.0000 | C#CCn1cccc1N +is ether group present | 0.0000 | C#CCn1cccc1N +is alkanol group present | 0.0000 | C#CCn1cccc1N +does the molecule contain thiol group | 0.0000 | C#CCn1cccc1N +is halogen group present | 0.0000 | C#CCn1cccc1N +is amine group present | 1.0000 | C#CCn1cccc1N +does the molecule contain amide group | 1.0000 | C#CCn1cccc1N +does the molecule contain ketone group | 0.0000 | C#CCn1cccc1N +cyclopropane rings count | 0.0000 | C#CCn1cccc1N +spiropentane rings count | 0.0000 | C#CCn1cccc1N +number of cyclobutane rings | 0.0000 | C#CCn1cccc1N +cyclopentane rings count | 0.0000 | C#CCn1cccc1N +furan rings count | 0.0000 | C#CCn1cccc1N +thiophene rings count | 0.0000 | C#CCn1cccc1N +pyrrole rings count | 0.0000 | C#CCn1cccc1N +number of 2h-pyrrole rings | 0.0000 | C#CCn1cccc1N +number of 3h-pyrrole rings | 0.0000 | C#CCn1cccc1N +number of pyrazole rings | 0.0000 | C#CCn1cccc1N +number of 2h-imidazole rings | 0.0000 | C#CCn1cccc1N +1,2,3-triazole rings count | 0.0000 | C#CCn1cccc1N +number of 1,2,4-triazole rings | 0.0000 | C#CCn1cccc1N +1,2-dithiole rings count | 0.0000 | C#CCn1cccc1N +1,3-dithiole rings count | 0.0000 | C#CCn1cccc1N +number of 3h-1,2-oxathiole rings | 0.0000 | C#CCn1cccc1N +isoxazole rings count | 0.0000 | C#CCn1cccc1N +oxazole rings count | 0.0000 | C#CCn1cccc1N +number of thiazole rings | 0.0000 | C#CCn1cccc1N +isothiazole rings count | 0.0000 | C#CCn1cccc1N +1,2,3-oxadiazole rings count | 0.0000 | C#CCn1cccc1N +1,2,4-oxadiazole rings count | 0.0000 | C#CCn1cccc1N +number of 1,2,5-oxadiazole rings | 0.0000 | C#CCn1cccc1N +1,3,4-oxadiazole rings count | 0.0000 | C#CCn1cccc1N +1,2,3,4-oxatriazole rings count | 0.0000 | C#CCn1cccc1N +1,2,3,5-oxatriazole rings count | 0.0000 | C#CCn1cccc1N +3h-1,2,3-dioxazole rings count | 0.0000 | C#CCn1cccc1N +1,2,4-dioxazole rings count | 0.0000 | C#CCn1cccc1N +number of 1,3,2-dioxazole rings | 0.0000 | C#CCn1cccc1N +1,3,4-dioxazole rings count | 0.0000 | C#CCn1cccc1N +number of 5h-1,2,5-oxathiazole rings | 0.0000 | C#CCn1cccc1N +1,3-oxathiole rings count | 0.0000 | C#CCn1cccc1N +number of benzene rings | 0.0000 | C#CCn1cccc1N +number of cyclohexane rings | 0.0000 | C#CCn1cccc1N +2h-pyran rings count | 0.0000 | C#CCn1cccc1N +number of 4h-pyran rings | 0.0000 | C#CCn1cccc1N +2h-pyran-2-one rings count | 0.0000 | C#CCn1cccc1N +number of 4h-pyran-4-one rings | 0.0000 | C#CCn1cccc1N +1,2-dioxin rings count | 0.0000 | C#CCn1cccc1N +number of 1,3-dioxin rings | 0.0000 | C#CCn1cccc1N +pyridine rings count | 0.0000 | C#CCn1cccc1N +number of pyridazine rings | 0.0000 | C#CCn1cccc1N +pyrimidine rings count | 0.0000 | C#CCn1cccc1N +pyrazine rings count | 0.0000 | C#CCn1cccc1N +number of piperazine rings | 0.0000 | C#CCn1cccc1N +1,3,5-triazine rings count | 0.0000 | C#CCn1cccc1N +1,2,4-triazine rings count | 0.0000 | C#CCn1cccc1N +number of 1,2,3-triazine rings | 0.0000 | C#CCn1cccc1N +number of 4h-1,2-oxazine rings | 0.0000 | C#CCn1cccc1N +number of 2h-1,3-oxazine rings | 0.0000 | C#CCn1cccc1N +number of 6h-1,3-oxazine rings | 0.0000 | C#CCn1cccc1N +number of 6h-1,2-oxazine rings | 0.0000 | C#CCn1cccc1N +1,4-oxazine rings count | 0.0000 | C#CCn1cccc1N +2h-1,2-oxazine rings count | 0.0000 | C#CCn1cccc1N +4h-1,4-oxazine rings count | 0.0000 | C#CCn1cccc1N +number of 1,2,5-oxathiazine rings | 0.0000 | C#CCn1cccc1N +1,2,6-oxathiazine rings count | 0.0000 | C#CCn1cccc1N +number of 1,2,4-oxadiazine rings | 0.0000 | C#CCn1cccc1N +number of 1,3,5-oxadiazine rings | 0.0000 | C#CCn1cccc1N +morpholine rings count | 0.0000 | C#CCn1cccc1N +number of azepine rings | 0.0000 | C#CCn1cccc1N +number of oxepin rings | 0.0000 | C#CCn1cccc1N +number of thiepin rings | 0.0000 | C#CCn1cccc1N +4h-1,2-diazepine rings count | 0.0000 | C#CCn1cccc1N +indene rings count | 0.0000 | C#CCn1cccc1N +2h-indene rings count | 0.0000 | C#CCn1cccc1N +number of benzofuran rings | 0.0000 | C#CCn1cccc1N +number of isobenzofuran rings | 0.0000 | C#CCn1cccc1N +number of benzo-b-thiophene rings | 0.0000 | C#CCn1cccc1N +number of benzo-c-thiophene rings | 0.0000 | C#CCn1cccc1N +number of indole rings | 0.0000 | C#CCn1cccc1N +3h-indole rings count | 0.0000 | C#CCn1cccc1N +number of 1h-indole rings | 0.0000 | C#CCn1cccc1N +number of cyclopenta-b-pyridine rings | 0.0000 | C#CCn1cccc1N +pyrano-3,4-b--pyrrole rings count | 0.0000 | C#CCn1cccc1N +indazole rings count | 0.0000 | C#CCn1cccc1N +number of benzisoxazole rings | 0.0000 | C#CCn1cccc1N +number of benzoxazole rings | 0.0000 | C#CCn1cccc1N +number of 2,1-benzisoxazole rings | 0.0000 | C#CCn1cccc1N +number of naphthalene rings | 0.0000 | C#CCn1cccc1N +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | C#CCn1cccc1N +octahydronaphthalene rings count | 0.0000 | C#CCn1cccc1N +2h-1-benzopyran rings count | 0.0000 | C#CCn1cccc1N +number of 2h-1-benzopyran-2-one rings | 0.0000 | C#CCn1cccc1N +number of 4h-1-benzopyran-4-one rings | 0.0000 | C#CCn1cccc1N +1h-2-benzopyran-1-one rings count | 0.0000 | C#CCn1cccc1N +number of 3h-2-benzopyran-1-one rings | 0.0000 | C#CCn1cccc1N +quinoline rings count | 0.0000 | C#CCn1cccc1N +isoquinoline rings count | 0.0000 | C#CCn1cccc1N +number of cinnoline rings | 0.0000 | C#CCn1cccc1N +number of quinazoline rings | 0.0000 | C#CCn1cccc1N +1,8-napthyhridine rings count | 0.0000 | C#CCn1cccc1N +number of 1,7-napththyridine rings | 0.0000 | C#CCn1cccc1N +1,5-napththridine rings count | 0.0000 | C#CCn1cccc1N +number of 1,6-napthyridine rings | 0.0000 | C#CCn1cccc1N +2h-1,3-benzoxazine rings count | 0.0000 | C#CCn1cccc1N +2h-1,4-benzoxazine rings count | 0.0000 | C#CCn1cccc1N +1h-2,3-benzoxazine rings count | 0.0000 | C#CCn1cccc1N +number of 4h-3,1-benzoxazine rings | 0.0000 | C#CCn1cccc1N +2h-1,2-benzoxazine rings count | 0.0000 | C#CCn1cccc1N +number of 4h-1,3-benzoxazine rings | 0.0000 | C#CCn1cccc1N +anthracene rings count | 0.0000 | C#CCn1cccc1N +phenanthrene rings count | 0.0000 | C#CCn1cccc1N +phenalene rings count | 0.0000 | C#CCn1cccc1N +number of fluorene rings | 0.0000 | C#CCn1cccc1N +number of carbazole rings | 0.0000 | C#CCn1cccc1N +xanthene rings count | 0.0000 | C#CCn1cccc1N +acridine rings count | 0.0000 | C#CCn1cccc1N +norpinane rings count | 0.0000 | C#CCn1cccc1N +7h-purine rings count | 0.0000 | C#CCn1cccc1N +number of steroid-ring-system rings | 0.0000 | C#CCn1cccc1N +is cyclopropane ring present | 0.0000 | C#CCn1cccc1N +is spiropentane ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain cyclobutane rin | 0.0000 | C#CCn1cccc1N +is cyclopentane ring present | 0.0000 | C#CCn1cccc1N +is furan ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain thiophene rin | 0.0000 | C#CCn1cccc1N +does the molecule contain pyrrole rin | 0.0000 | C#CCn1cccc1N +is 2h-pyrrole ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 3h-pyrrole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain pyrazole rin | 0.0000 | C#CCn1cccc1N +is 2h-imidazole ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,2,3-triazole rin | 0.0000 | C#CCn1cccc1N +is 1,2,4-triazole ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,2-dithiole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,3-dithiole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain isoxazole rin | 0.0000 | C#CCn1cccc1N +is oxazole ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain thiazole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain isothiazole rin | 0.0000 | C#CCn1cccc1N +is 1,2,3-oxadiazole ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | C#CCn1cccc1N +is 1,2,3,4-oxatriazole ring present | 0.0000 | C#CCn1cccc1N +is 1,2,3,5-oxatriazole ring present | 0.0000 | C#CCn1cccc1N +is 3h-1,2,3-dioxazole ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | C#CCn1cccc1N +is 5h-1,2,5-oxathiazole ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,3-oxathiole rin | 0.0000 | C#CCn1cccc1N +is benzene ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain cyclohexane rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 2h-pyran rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 4h-pyran rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 2h-pyran-2-one rin | 0.0000 | C#CCn1cccc1N +is 4h-pyran-4-one ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,2-dioxin rin | 0.0000 | C#CCn1cccc1N +is 1,3-dioxin ring present | 0.0000 | C#CCn1cccc1N +is pyridine ring present | 0.0000 | C#CCn1cccc1N +is pyridazine ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain pyrimidine rin | 0.0000 | C#CCn1cccc1N +is pyrazine ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain piperazine rin | 0.0000 | C#CCn1cccc1N +is 1,3,5-triazine ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,2,4-triazine rin | 0.0000 | C#CCn1cccc1N +is 1,2,3-triazine ring present | 0.0000 | C#CCn1cccc1N +is 4h-1,2-oxazine ring present | 0.0000 | C#CCn1cccc1N +is 2h-1,3-oxazine ring present | 0.0000 | C#CCn1cccc1N +is 6h-1,3-oxazine ring present | 0.0000 | C#CCn1cccc1N +is 6h-1,2-oxazine ring present | 0.0000 | C#CCn1cccc1N +is 1,4-oxazine ring present | 0.0000 | C#CCn1cccc1N +is 2h-1,2-oxazine ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C#CCn1cccc1N +is 1,2,5-oxathiazine ring present | 0.0000 | C#CCn1cccc1N +is 1,2,6-oxathiazine ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C#CCn1cccc1N +is morpholine ring present | 0.0000 | C#CCn1cccc1N +is azepine ring present | 0.0000 | C#CCn1cccc1N +is oxepin ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain thiepin rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | C#CCn1cccc1N +does the molecule contain indene rin | 0.0000 | C#CCn1cccc1N +is 2h-indene ring present | 0.0000 | C#CCn1cccc1N +is benzofuran ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain isobenzofuran rin | 0.0000 | C#CCn1cccc1N +is benzo-b-thiophene ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain benzo-c-thiophene rin | 0.0000 | C#CCn1cccc1N +does the molecule contain indole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 3h-indole rin | 0.0000 | C#CCn1cccc1N +is 1h-indole ring present | 0.0000 | C#CCn1cccc1N +is cyclopenta-b-pyridine ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain indazole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain benzisoxazole rin | 0.0000 | C#CCn1cccc1N +is benzoxazole ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | C#CCn1cccc1N +does the molecule contain naphthalene rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | C#CCn1cccc1N +is octahydronaphthalene ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 2h-1-benzopyran rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | C#CCn1cccc1N +is 1h-2-benzopyran-1-one ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | C#CCn1cccc1N +does the molecule contain quinoline rin | 0.0000 | C#CCn1cccc1N +is isoquinoline ring present | 0.0000 | C#CCn1cccc1N +is cinnoline ring present | 0.0000 | C#CCn1cccc1N +is quinazoline ring present | 0.0000 | C#CCn1cccc1N +is 1,8-napthyhridine ring present | 0.0000 | C#CCn1cccc1N +is 1,7-napththyridine ring present | 0.0000 | C#CCn1cccc1N +is 1,5-napththridine ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 1,6-napthyridine rin | 0.0000 | C#CCn1cccc1N +is 2h-1,3-benzoxazine ring present | 0.0000 | C#CCn1cccc1N +is 2h-1,4-benzoxazine ring present | 0.0000 | C#CCn1cccc1N +is 1h-2,3-benzoxazine ring present | 0.0000 | C#CCn1cccc1N +is 4h-3,1-benzoxazine ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | C#CCn1cccc1N +does the molecule contain anthracene rin | 0.0000 | C#CCn1cccc1N +does the molecule contain phenanthrene rin | 0.0000 | C#CCn1cccc1N +does the molecule contain phenalene rin | 0.0000 | C#CCn1cccc1N +does the molecule contain fluorene rin | 0.0000 | C#CCn1cccc1N +is carbazole ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain xanthene rin | 0.0000 | C#CCn1cccc1N +is acridine ring present | 0.0000 | C#CCn1cccc1N +does the molecule contain norpinane rin | 0.0000 | C#CCn1cccc1N +does the molecule contain 7h-purine rin | 0.0000 | C#CCn1cccc1N +does the molecule contain steroid-ring-system rin | 0.0000 | C#CCn1cccc1N +single bonds count | 22.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of double bonds | 7.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +total number of triple bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of quadruple bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +total number of quintuple bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of hextuple bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +total number of one and a half bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +total number of two and a half bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +total number of three and a half bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +total number of four and a half bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +five and a half bonds count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +aromatic bonds count | 21.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of ionic bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +total number of hydrogen bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +three-center bonds count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of dative one-electron bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of dative two-electron bonds | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +zero-order bonds count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +bonds count | 50.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of rotable bonds | 6.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of valence electrons | 186.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +molecular mass | 0.1579 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +percent of carbon atoms | 0.4200 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +percent of hydrogen atoms | 0.2200 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +ratio of nitrogen atoms | 0.0400 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +ratio of oxygen atoms | 0.2200 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +total number of carbon atoms | 21.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +total number of hydrogen atoms | 11.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +total number of nitrogen atoms | 2.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +oxygen atoms count | 11.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +total number of atoms | 50.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of hydrogen bond acceptors | 13.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of hydrogen bond donors | 3.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1st principal moments ratio | 0.0214 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +2nd principal moments ratio | 0.0071 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +third PMI | 0.0103 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +the geometric deviation of a TRISO particle from a perfect sphere | 0.1773 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +eccentricity | 0.8774 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +first normalized principal moments ratio | 0.4798 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +second NPR | 0.6794 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +radius of gyration of a molecule | 4.0508 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +closeness to a perfect sphere | 0.2774 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +unique canonical carbon rankings | 21.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of unique environments for hydrogen | 10.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of unique environments for nitrogen | 2.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of unique environments for oxygen | 9.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of unique environments for phosphorus | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of unique environments for sulfur | 2.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +unique canonical fluorine rankings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +unique canonical chlorine rankings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of unique environments for bromine | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +unique canonical iodine rankings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +carboxyl group count | 1.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +carbonyl group count | 2.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of ether groups | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +alkanol group count | 1.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of thiol groups | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of halogen groups | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +amine group count | 1.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +amide group count | 1.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +ketone group count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is carboxyl group present | 1.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is carbonyl group present | 1.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain ether group | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is alkanol group present | 1.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain thiol group | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain halogen group | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain amine group | 1.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is amide group present | 1.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is ketone group present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of cyclopropane rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of spiropentane rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +cyclobutane rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of cyclopentane rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of furan rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +thiophene rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of pyrrole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +2h-pyrrole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 3h-pyrrole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of pyrazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 2h-imidazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,2,3-triazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,2,4-triazole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,2-dithiole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,3-dithiole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 3h-1,2-oxathiole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of isoxazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +oxazole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of thiazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +isothiazole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,2,3-oxadiazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,2,4-oxadiazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,2,5-oxadiazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,3,4-oxadiazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,2,3,4-oxatriazole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,2,3,5-oxatriazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 3h-1,2,3-dioxazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,2,4-dioxazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,3,2-dioxazole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,3,4-dioxazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +5h-1,2,5-oxathiazole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,3-oxathiole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +benzene rings count | 2.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +cyclohexane rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 2h-pyran rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +4h-pyran rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +2h-pyran-2-one rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +4h-pyran-4-one rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,2-dioxin rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,3-dioxin rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +pyridine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of pyridazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +pyrimidine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of pyrazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +piperazine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,3,5-triazine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,2,4-triazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,2,3-triazine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 4h-1,2-oxazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +2h-1,3-oxazine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 6h-1,3-oxazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 6h-1,2-oxazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,4-oxazine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 2h-1,2-oxazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 4h-1,4-oxazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,2,5-oxathiazine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,2,6-oxathiazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,2,4-oxadiazine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,3,5-oxadiazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of morpholine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +azepine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of oxepin rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +thiepin rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 4h-1,2-diazepine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +indene rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 2h-indene rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +benzofuran rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +isobenzofuran rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of benzo-b-thiophene rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of benzo-c-thiophene rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +indole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 3h-indole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1h-indole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of cyclopenta-b-pyridine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of pyrano-3,4-b--pyrrole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of indazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of benzisoxazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +benzoxazole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +2,1-benzisoxazole rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of naphthalene rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of octahydronaphthalene rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 2h-1-benzopyran rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +2h-1-benzopyran-2-one rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 4h-1-benzopyran-4-one rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1h-2-benzopyran-1-one rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +3h-2-benzopyran-1-one rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +quinoline rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of isoquinoline rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of cinnoline rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of quinazoline rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1,8-napthyhridine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,7-napththyridine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,5-napththridine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +1,6-napthyridine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +2h-1,3-benzoxazine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 2h-1,4-benzoxazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 1h-2,3-benzoxazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +4h-3,1-benzoxazine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +2h-1,2-benzoxazine rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 4h-1,3-benzoxazine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +anthracene rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of phenanthrene rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +phenalene rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +fluorene rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of carbazole rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +xanthene rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of acridine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of norpinane rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +number of 7h-purine rings | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +steroid-ring-system rings count | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is cyclopropane ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain spiropentane rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain cyclobutane rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain cyclopentane rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain furan rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain thiophene rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain pyrrole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 2h-pyrrole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 3h-pyrrole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is pyrazole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 2h-imidazole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,2,3-triazole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,2,4-triazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,2-dithiole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,3-dithiole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain isoxazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is oxazole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain thiazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is isothiazole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,2,4-oxadiazole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,2,4-dioxazole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,3,2-dioxazole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,3,4-dioxazole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,3-oxathiole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is benzene ring present | 1.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is cyclohexane ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 2h-pyran rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 4h-pyran ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 2h-pyran-2-one ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 4h-pyran-4-one rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,2-dioxin rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,3-dioxin rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is pyridine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain pyridazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is pyrimidine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is pyrazine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain piperazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,3,5-triazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,2,4-triazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,2,3-triazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 6h-1,3-oxazine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 6h-1,2-oxazine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,4-oxazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 2h-1,2-oxazine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 4h-1,4-oxazine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,2,6-oxathiazine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,2,4-oxadiazine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,3,5-oxadiazine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain morpholine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain azepine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is oxepin ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is thiepin ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is indene ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 2h-indene rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain benzofuran rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain isobenzofuran rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain benzo-b-thiophene rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain benzo-c-thiophene rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain indole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 3h-indole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1h-indole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is pyrano-3,4-b--pyrrole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain indazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain benzisoxazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is benzoxazole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 2,1-benzisoxazole ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is naphthalene ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is octahydronaphthalene ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 2h-1-benzopyran rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 2h-1-benzopyran-2-one ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 4h-1-benzopyran-4-one ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 3h-2-benzopyran-1-one ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is quinoline ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is isoquinoline ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is cinnoline ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain quinazoline rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,8-napthyhridine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,7-napththyridine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,5-napththridine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 1,6-napthyridine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 4h-3,1-benzoxazine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is anthracene ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain phenanthrene rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is phenalene ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is fluorene ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain carbazole rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is xanthene ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is acridine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain norpinane rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +is 7h-purine ring present | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +does the molecule contain steroid-ring-system rin | 0.0000 | N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+] +single bonds count | 31.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +total number of double bonds | 3.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +total number of triple bonds | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of quadruple bonds | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +total number of quintuple bonds | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +hextuple bonds count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of one and a half bonds | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +total number of two and a half bonds | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of three and a half bonds | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of four and a half bonds | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +five and a half bonds count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +total number of aromatic bonds | 18.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +total number of ionic bonds | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +hydrogen bonds count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +total number of three-center bonds | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +dative one-electron bonds count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +total number of dative two-electron bonds | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of zero-order bonds | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of bonds | 52.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of rotable bonds | 5.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +valence electrons count | 154.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +molecular weight | 0.1392 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +carbon atoms ratio | 0.4286 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +hydrogen atoms ratio | 0.3878 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +percent of nitrogen atoms | 0.0816 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +oxygen atoms ratio | 0.0612 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +carbon atoms count | 21.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of hydrogen atoms | 19.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +nitrogen atoms count | 4.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +oxygen atoms count | 3.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of atoms | 49.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of hydrogen bond acceptors | 7.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +total number of hydrogen bond donors | 2.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +first PMI | 0.0127 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +second PMI | 0.0186 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +2nd principal moments ratio (PMI) | 0.0209 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.1676 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +eccentricity of a molecule | 0.9901 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +first normalized principal moments ratio | 0.1400 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +second normalized principal moments ratio | 0.8830 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +root-mean-square distance of the atoms from its center of mass | 5.9376 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +spherocity index of a molecule | 0.1051 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +unique canonical carbon rankings | 15.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of unique environments for hydrogen | 9.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +unique canonical nitrogen rankings | 4.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of unique environments for oxygen | 3.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of unique environments for phosphorus | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +unique canonical sulfur rankings | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +unique canonical fluorine rankings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of unique environments for chlorine | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +unique canonical bromine rankings | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +unique canonical iodine rankings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of carboxyl groups | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +carbonyl group count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +ether group count | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +alkanol group count | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of HSR groups | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of halogen groups | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +amine group count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +amide group count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +ketone group count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is carboxyl group present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is carbonyl group present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is ether group present | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is alkanol group present | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is thiol group present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain halogen group | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain amine group | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain amide group | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain ketone group | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of cyclopropane rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +spiropentane rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +cyclobutane rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +cyclopentane rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +furan rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of thiophene rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of pyrrole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 2h-pyrrole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 3h-pyrrole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +pyrazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +2h-imidazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,2,3-triazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,2,4-triazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,2-dithiole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,3-dithiole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of isoxazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +oxazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of thiazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +isothiazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,3,2-dioxazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,3,4-dioxazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,3-oxathiole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of benzene rings | 2.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of cyclohexane rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 2h-pyran rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 4h-pyran rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +2h-pyran-2-one rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 4h-pyran-4-one rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,2-dioxin rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,3-dioxin rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of pyridine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of pyridazine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +pyrimidine rings count | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +pyrazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of piperazine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,3,5-triazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,2,4-triazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,2,3-triazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +4h-1,2-oxazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +2h-1,3-oxazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,4-oxazine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,2,5-oxathiazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,3,5-oxadiazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of morpholine rings | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of azepine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of oxepin rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of thiepin rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +indene rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 2h-indene rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of benzofuran rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +isobenzofuran rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of benzo-b-thiophene rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of benzo-c-thiophene rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +indole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 3h-indole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1h-indole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +indazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of benzisoxazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of benzoxazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +2,1-benzisoxazole rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of naphthalene rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of octahydronaphthalene rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 2h-1-benzopyran rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +quinoline rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of isoquinoline rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +cinnoline rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of quinazoline rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,8-napthyhridine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,7-napththyridine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1,5-napththridine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 1,6-napthyridine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +2h-1,4-benzoxazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +anthracene rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +phenanthrene rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of phenalene rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +fluorene rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of carbazole rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of xanthene rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +acridine rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +norpinane rings count | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of 7h-purine rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +number of steroid-ring-system rings | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is cyclopropane ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain spiropentane rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is cyclobutane ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain cyclopentane rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is furan ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is thiophene ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain pyrrole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is pyrazole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,2-dithiole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain isoxazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is oxazole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain thiazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain isothiazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain benzene rin | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is cyclohexane ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 2h-pyran-2-one ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,3-dioxin ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain pyridine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is pyridazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is pyrimidine ring present | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain pyrazine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is piperazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,2,4-triazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,2,3-triazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is morpholine ring present | 1.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain azepine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is oxepin ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain thiepin rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is indene ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-indene rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is benzofuran ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is isobenzofuran ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is benzo-b-thiophene ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is benzo-c-thiophene ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is indole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 3h-indole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1h-indole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain indazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is benzisoxazole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain benzoxazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain naphthalene rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is octahydronaphthalene ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain quinoline rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is isoquinoline ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain cinnoline rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is quinazoline ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,7-napththyridine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1,5-napththridine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain anthracene rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain phenanthrene rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain phenalene rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is fluorene ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +is carbazole ring present | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain xanthene rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain acridine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain norpinane rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 7h-purine rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1 +total number of single bonds | 49.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of double bonds | 1.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of triple bonds | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +total number of quadruple bonds | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of quintuple bonds | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +total number of hextuple bonds | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of one and a half bonds | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +total number of two and a half bonds | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +three and a half bonds count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +four and a half bonds count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +five and a half bonds count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +total number of aromatic bonds | 12.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +total number of ionic bonds | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of hydrogen bonds | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +three-center bonds count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of dative one-electron bonds | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of dative two-electron bonds | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +total number of zero-order bonds | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +bonds count | 62.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of rotable bonds | 9.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +total number of valence electrons | 154.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +molecular weight | 0.1123 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +ratio of carbon atoms | 0.4068 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +hydrogen atoms ratio | 0.5085 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +nitrogen atoms ratio | 0.0339 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +oxygen atoms ratio | 0.0508 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +carbon atoms count | 24.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of hydrogen atoms | 30.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of nitrogen atoms | 2.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +oxygen atoms count | 3.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of atoms | 59.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of hydrogen bond acceptors | 5.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of hydrogen bond donors | 1.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +first principal moments ratio | 0.0085 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +second PMI | 0.0097 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +third principal moments ratio | 0.0108 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +asphericity of a molecule | 0.4945 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +eccentricity | 0.9834 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +first NPR | 0.1815 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +second normalized principal moments ratio | 0.8935 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +RMS distance of the molecule's atoms from its center of mass | 4.8010 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +spherocity index of a molecule | 0.1678 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of unique environments for carbon | 22.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of unique environments for hydrogen | 18.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +unique canonical nitrogen rankings | 2.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +unique canonical oxygen rankings | 3.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of unique environments for phosphorus | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +unique canonical sulfur rankings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +unique canonical fluorine rankings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +unique canonical chlorine rankings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +unique canonical bromine rankings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of unique environments for iodine | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of CHO2 groups | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +carbonyl group count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +ether group count | 2.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +alkanol group count | 1.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +thiol group count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +halogen group count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +amine group count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of amide groups | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +ketone group count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain carboxyl group | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain carbonyl group | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain ether group | 1.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain alkanol group | 1.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is thiol group present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain halogen group | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain amine group | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is amide group present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is ketone group present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of cyclopropane rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +spiropentane rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +cyclobutane rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +cyclopentane rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of furan rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +thiophene rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of pyrrole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +2h-pyrrole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +3h-pyrrole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of pyrazole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +2h-imidazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,2,3-triazole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,2,4-triazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,2-dithiole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,3-dithiole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +3h-1,2-oxathiole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +isoxazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of oxazole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of thiazole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +isothiazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,2,3-oxadiazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,2,4-oxadiazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,2,5-oxadiazole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,3,4-oxadiazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,2,3,4-oxatriazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,2,4-dioxazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,3,2-dioxazole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,3,4-dioxazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,3-oxathiole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of benzene rings | 2.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of cyclohexane rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +2h-pyran rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +4h-pyran rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 2h-pyran-2-one rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +4h-pyran-4-one rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,2-dioxin rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,3-dioxin rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of pyridine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +pyridazine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of pyrimidine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of pyrazine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +piperazine rings count | 1.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,3,5-triazine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,2,4-triazine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,2,3-triazine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 4h-1,2-oxazine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 2h-1,3-oxazine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +6h-1,3-oxazine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +6h-1,2-oxazine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,4-oxazine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 2h-1,2-oxazine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +4h-1,4-oxazine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,2,5-oxathiazine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,2,6-oxathiazine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,2,4-oxadiazine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,3,5-oxadiazine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of morpholine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of azepine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +oxepin rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +thiepin rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +4h-1,2-diazepine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +indene rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +2h-indene rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of benzofuran rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of isobenzofuran rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +benzo-b-thiophene rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +benzo-c-thiophene rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of indole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +3h-indole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1h-indole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +cyclopenta-b-pyridine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of indazole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +benzisoxazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of benzoxazole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 2,1-benzisoxazole rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +naphthalene rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of octahydronaphthalene rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 2h-1-benzopyran rings | 1.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 2h-1-benzopyran-2-one rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 4h-1-benzopyran-4-one rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1h-2-benzopyran-1-one rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +3h-2-benzopyran-1-one rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +quinoline rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +isoquinoline rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of cinnoline rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of quinazoline rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,8-napthyhridine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,7-napththyridine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +1,5-napththridine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1,6-napthyridine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +2h-1,4-benzoxazine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 1h-2,3-benzoxazine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +2h-1,2-benzoxazine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +4h-1,3-benzoxazine rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +anthracene rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of phenanthrene rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +phenalene rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +fluorene rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +carbazole rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of xanthene rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of acridine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +norpinane rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +number of 7h-purine rings | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +steroid-ring-system rings count | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is cyclopropane ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain spiropentane rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain cyclobutane rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is cyclopentane ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is furan ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is thiophene ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain pyrrole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 2h-pyrrole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 3h-pyrrole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is pyrazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 2h-imidazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,2,3-triazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is isoxazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain oxazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain thiazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain isothiazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,2,3-oxadiazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,2,5-oxadiazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,2,4-dioxazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,3,2-dioxazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,3-oxathiole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is benzene ring present | 1.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain cyclohexane rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 2h-pyran ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 4h-pyran ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 2h-pyran-2-one ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,2-dioxin ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,3-dioxin ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain pyridine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain pyridazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain pyrimidine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain pyrazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain piperazine rin | 1.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,3,5-triazine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,2,4-triazine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,2,3-triazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 4h-1,2-oxazine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,4-oxazine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 2h-1,2-oxazine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 4h-1,4-oxazine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,2,4-oxadiazine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is morpholine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain azepine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is oxepin ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is thiepin ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 4h-1,2-diazepine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is indene ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 2h-indene rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is benzofuran ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain isobenzofuran rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain benzo-b-thiophene rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain benzo-c-thiophene rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is indole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 3h-indole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1h-indole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is cyclopenta-b-pyridine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain indazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is benzisoxazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain benzoxazole rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 2,1-benzisoxazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain naphthalene rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain octahydronaphthalene rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 2h-1-benzopyran rin | 1.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain quinoline rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain isoquinoline rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is cinnoline ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is quinazoline ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,7-napththyridine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 1,5-napththridine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1,6-napthyridine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is anthracene ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is phenanthrene ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain phenalene rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is fluorene ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is carbazole ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is xanthene ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +does the molecule contain acridine rin | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is norpinane ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is 7h-purine ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +is steroid-ring-system ring present | 0.0000 | COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2 +single bonds count | 45.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +total number of double bonds | 4.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +total number of triple bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +total number of quadruple bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +total number of quintuple bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of hextuple bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +total number of one and a half bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +two and a half bonds count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +three and a half bonds count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of four and a half bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of five and a half bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +aromatic bonds count | 11.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +total number of ionic bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of hydrogen bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +three-center bonds count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of dative one-electron bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of dative two-electron bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +total number of zero-order bonds | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +total number of bonds | 60.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of rotable bonds | 5.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +valence electrons count | 162.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +molecular weight | 0.1236 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +carbon atoms ratio | 0.3684 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +ratio of hydrogen atoms | 0.4737 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +ratio of nitrogen atoms | 0.0526 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +ratio of oxygen atoms | 0.0877 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +total number of carbon atoms | 21.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +hydrogen atoms count | 27.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of nitrogen atoms | 3.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +total number of oxygen atoms | 5.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of atoms | 57.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of hydrogen bond acceptors | 6.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of hydrogen bond donors | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1st principal moments ratio | 0.0119 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +2nd principal moments ratio | 0.0102 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +third principal moments ratio | 0.0118 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +the geometric deviation of a TRISO particle from a perfect sphere | 0.4376 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +eccentricity of a molecule | 0.9723 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1st normalized principal moments ratio | 0.2337 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +second NPR | 0.8625 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +RMS distance of the molecule's atoms from its center of mass | 4.8107 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +closeness to a perfect sphere | 0.1433 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +unique canonical carbon rankings | 17.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +unique canonical hydrogen rankings | 12.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of unique environments for nitrogen | 3.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +unique canonical oxygen rankings | 4.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of unique environments for phosphorus | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of unique environments for sulfur | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +unique canonical fluorine rankings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +unique canonical chlorine rankings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +unique canonical bromine rankings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of unique environments for iodine | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of carboxyl groups | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of carbonyl groups | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of ether groups | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +alkanol group count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of HSR groups | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of halogen groups | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of amine groups | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +amide group count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of ketone groups | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain carboxyl group | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain carbonyl group | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain ether group | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain alkanol group | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain thiol group | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is halogen group present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is amine group present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain amide group | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is ketone group present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of cyclopropane rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +spiropentane rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of cyclobutane rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +cyclopentane rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +furan rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of thiophene rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of pyrrole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 2h-pyrrole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 3h-pyrrole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of pyrazole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 2h-imidazole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,2,3-triazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,2,4-triazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,2-dithiole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,3-dithiole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +3h-1,2-oxathiole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of isoxazole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of oxazole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +thiazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +isothiazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,2,3-oxadiazole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,2,4-oxadiazole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,2,5-oxadiazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,3,4-oxadiazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,2,3,4-oxatriazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,2,3,5-oxatriazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +3h-1,2,3-dioxazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,2,4-dioxazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,3,2-dioxazole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,3,4-dioxazole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,3-oxathiole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of benzene rings | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of cyclohexane rings | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 2h-pyran rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 4h-pyran rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 2h-pyran-2-one rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +4h-pyran-4-one rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,2-dioxin rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,3-dioxin rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of pyridine rings | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +pyridazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +pyrimidine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +pyrazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +piperazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,3,5-triazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,2,4-triazine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,2,3-triazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +4h-1,2-oxazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +2h-1,3-oxazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 6h-1,3-oxazine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 6h-1,2-oxazine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,4-oxazine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 2h-1,2-oxazine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +4h-1,4-oxazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,2,5-oxathiazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,2,6-oxathiazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,2,4-oxadiazine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,3,5-oxadiazine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of morpholine rings | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +azepine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of oxepin rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +thiepin rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 4h-1,2-diazepine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of indene rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 2h-indene rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of benzofuran rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +isobenzofuran rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +benzo-b-thiophene rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of benzo-c-thiophene rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of indole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 3h-indole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1h-indole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +cyclopenta-b-pyridine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of indazole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of benzisoxazole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +benzoxazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +2,1-benzisoxazole rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of naphthalene rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of octahydronaphthalene rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +2h-1-benzopyran rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +2h-1-benzopyran-2-one rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +4h-1-benzopyran-4-one rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +3h-2-benzopyran-1-one rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of quinoline rings | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of isoquinoline rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of cinnoline rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +quinazoline rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,8-napthyhridine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,7-napththyridine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1,5-napththridine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +1,6-napthyridine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +2h-1,4-benzoxazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +4h-3,1-benzoxazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +2h-1,2-benzoxazine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +anthracene rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +phenanthrene rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of phenalene rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +fluorene rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of carbazole rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of xanthene rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +acridine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +number of norpinane rings | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +7h-purine rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +steroid-ring-system rings count | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is cyclopropane ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is spiropentane ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is cyclobutane ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is cyclopentane ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain furan rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is thiophene ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain pyrrole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 2h-pyrrole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is pyrazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 2h-imidazole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,2,3-triazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,2,4-triazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is isoxazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain oxazole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is thiazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is isothiazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,3,4-oxadiazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,3,2-dioxazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,3-oxathiole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain benzene rin | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is cyclohexane ring present | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 2h-pyran rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 4h-pyran rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,3-dioxin ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain pyridine rin | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is pyridazine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is pyrimidine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain pyrazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is piperazine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,3,5-triazine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 4h-1,2-oxazine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 6h-1,2-oxazine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,4-oxazine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,2,5-oxathiazine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,3,5-oxadiazine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain morpholine rin | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is azepine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain oxepin rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain thiepin rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain indene rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 2h-indene ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain benzofuran rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain isobenzofuran rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is benzo-b-thiophene ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain indole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 3h-indole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1h-indole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is indazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain benzisoxazole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is benzoxazole ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is naphthalene ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain quinoline rin | 1.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain isoquinoline rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is cinnoline ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain quinazoline rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 1,5-napththridine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain anthracene rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is phenanthrene ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain phenalene rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain fluorene rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain carbazole rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain xanthene rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain acridine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is norpinane ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +does the molecule contain 7h-purine rin | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +is steroid-ring-system ring present | 0.0000 | Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 +single bonds count | 19.0000 | OC1CN2CCCN=C12 +number of double bonds | 1.0000 | OC1CN2CCCN=C12 +triple bonds count | 0.0000 | OC1CN2CCCN=C12 +number of quadruple bonds | 0.0000 | OC1CN2CCCN=C12 +quintuple bonds count | 0.0000 | OC1CN2CCCN=C12 +total number of hextuple bonds | 0.0000 | OC1CN2CCCN=C12 +total number of one and a half bonds | 0.0000 | OC1CN2CCCN=C12 +total number of two and a half bonds | 0.0000 | OC1CN2CCCN=C12 +three and a half bonds count | 0.0000 | OC1CN2CCCN=C12 +number of four and a half bonds | 0.0000 | OC1CN2CCCN=C12 +number of five and a half bonds | 0.0000 | OC1CN2CCCN=C12 +number of aromatic bonds | 0.0000 | OC1CN2CCCN=C12 +ionic bonds count | 0.0000 | OC1CN2CCCN=C12 +hydrogen bonds count | 0.0000 | OC1CN2CCCN=C12 +number of three-center bonds | 0.0000 | OC1CN2CCCN=C12 +total number of dative one-electron bonds | 0.0000 | OC1CN2CCCN=C12 +total number of dative two-electron bonds | 0.0000 | OC1CN2CCCN=C12 +number of zero-order bonds | 0.0000 | OC1CN2CCCN=C12 +total number of bonds | 20.0000 | OC1CN2CCCN=C12 +number of rotable bonds | 1.0000 | OC1CN2CCCN=C12 +number of valence electrons | 50.0000 | OC1CN2CCCN=C12 +mass of a molecule | 0.0347 | OC1CN2CCCN=C12 +percent of carbon atoms | 0.3158 | OC1CN2CCCN=C12 +hydrogen atoms ratio | 0.5263 | OC1CN2CCCN=C12 +percent of nitrogen atoms | 0.1053 | OC1CN2CCCN=C12 +percent of oxygen atoms | 0.0526 | OC1CN2CCCN=C12 +carbon atoms count | 6.0000 | OC1CN2CCCN=C12 +total number of hydrogen atoms | 10.0000 | OC1CN2CCCN=C12 +total number of nitrogen atoms | 2.0000 | OC1CN2CCCN=C12 +number of oxygen atoms | 1.0000 | OC1CN2CCCN=C12 +atoms count | 19.0000 | OC1CN2CCCN=C12 +hydrogen bond acceptors count | 3.0000 | OC1CN2CCCN=C12 +total number of hydrogen bond donors | 1.0000 | OC1CN2CCCN=C12 +first principal moments ratio | 0.0008 | OC1CN2CCCN=C12 +2nd principal moments ratio | 0.0005 | OC1CN2CCCN=C12 +third principal moments ratio | 0.0006 | OC1CN2CCCN=C12 +asphericity of a molecule | 0.3169 | OC1CN2CCCN=C12 +eccentricity of a molecule | 0.9446 | OC1CN2CCCN=C12 +1st normalized principal moments ratio | 0.3284 | OC1CN2CCCN=C12 +second normalized principal moments ratio | 0.7869 | OC1CN2CCCN=C12 +root-mean-square distance of the atoms from its center of mass | 1.9811 | OC1CN2CCCN=C12 +closeness to a perfect sphere | 0.3052 | OC1CN2CCCN=C12 +unique canonical carbon rankings | 6.0000 | OC1CN2CCCN=C12 +unique canonical hydrogen rankings | 6.0000 | OC1CN2CCCN=C12 +unique canonical nitrogen rankings | 2.0000 | OC1CN2CCCN=C12 +unique canonical oxygen rankings | 1.0000 | OC1CN2CCCN=C12 +unique canonical phosphorus rankings | 0.0000 | OC1CN2CCCN=C12 +number of unique environments for sulfur | 0.0000 | OC1CN2CCCN=C12 +number of unique environments for fluorine | 0.0000 | OC1CN2CCCN=C12 +number of unique environments for chlorine | 0.0000 | OC1CN2CCCN=C12 +unique canonical bromine rankings | 0.0000 | OC1CN2CCCN=C12 +number of unique environments for iodine | 0.0000 | OC1CN2CCCN=C12 +number of CHO2 groups | 0.0000 | OC1CN2CCCN=C12 +number of carbonyl groups | 0.0000 | OC1CN2CCCN=C12 +number of C4H10O groups | 0.0000 | OC1CN2CCCN=C12 +number of alkanol groups | 1.0000 | OC1CN2CCCN=C12 +number of HSR groups | 0.0000 | OC1CN2CCCN=C12 +halogen group count | 0.0000 | OC1CN2CCCN=C12 +amine group count | 0.0000 | OC1CN2CCCN=C12 +number of amide groups | 0.0000 | OC1CN2CCCN=C12 +ketone group count | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain carboxyl group | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain carbonyl group | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain ether group | 0.0000 | OC1CN2CCCN=C12 +is alkanol group present | 1.0000 | OC1CN2CCCN=C12 +does the molecule contain thiol group | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain halogen group | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain amine group | 0.0000 | OC1CN2CCCN=C12 +is amide group present | 0.0000 | OC1CN2CCCN=C12 +is ketone group present | 0.0000 | OC1CN2CCCN=C12 +cyclopropane rings count | 0.0000 | OC1CN2CCCN=C12 +number of spiropentane rings | 0.0000 | OC1CN2CCCN=C12 +cyclobutane rings count | 0.0000 | OC1CN2CCCN=C12 +number of cyclopentane rings | 0.0000 | OC1CN2CCCN=C12 +number of furan rings | 0.0000 | OC1CN2CCCN=C12 +thiophene rings count | 0.0000 | OC1CN2CCCN=C12 +number of pyrrole rings | 0.0000 | OC1CN2CCCN=C12 +number of 2h-pyrrole rings | 0.0000 | OC1CN2CCCN=C12 +number of 3h-pyrrole rings | 0.0000 | OC1CN2CCCN=C12 +pyrazole rings count | 0.0000 | OC1CN2CCCN=C12 +2h-imidazole rings count | 0.0000 | OC1CN2CCCN=C12 +number of 1,2,3-triazole rings | 0.0000 | OC1CN2CCCN=C12 +1,2,4-triazole rings count | 0.0000 | OC1CN2CCCN=C12 +number of 1,2-dithiole rings | 0.0000 | OC1CN2CCCN=C12 +1,3-dithiole rings count | 0.0000 | OC1CN2CCCN=C12 +3h-1,2-oxathiole rings count | 0.0000 | OC1CN2CCCN=C12 +isoxazole rings count | 0.0000 | OC1CN2CCCN=C12 +number of oxazole rings | 0.0000 | OC1CN2CCCN=C12 +number of thiazole rings | 0.0000 | OC1CN2CCCN=C12 +isothiazole rings count | 0.0000 | OC1CN2CCCN=C12 +1,2,3-oxadiazole rings count | 0.0000 | OC1CN2CCCN=C12 +number of 1,2,4-oxadiazole rings | 0.0000 | OC1CN2CCCN=C12 +number of 1,2,5-oxadiazole rings | 0.0000 | OC1CN2CCCN=C12 +1,3,4-oxadiazole rings count | 0.0000 | OC1CN2CCCN=C12 +1,2,3,4-oxatriazole rings count | 0.0000 | OC1CN2CCCN=C12 +1,2,3,5-oxatriazole rings count | 0.0000 | OC1CN2CCCN=C12 +3h-1,2,3-dioxazole rings count | 0.0000 | OC1CN2CCCN=C12 +number of 1,2,4-dioxazole rings | 0.0000 | OC1CN2CCCN=C12 +1,3,2-dioxazole rings count | 0.0000 | OC1CN2CCCN=C12 +number of 1,3,4-dioxazole rings | 0.0000 | OC1CN2CCCN=C12 +5h-1,2,5-oxathiazole rings count | 0.0000 | OC1CN2CCCN=C12 +1,3-oxathiole rings count | 0.0000 | OC1CN2CCCN=C12 +number of benzene rings | 0.0000 | OC1CN2CCCN=C12 +cyclohexane rings count | 0.0000 | OC1CN2CCCN=C12 +2h-pyran rings count | 0.0000 | OC1CN2CCCN=C12 +4h-pyran rings count | 0.0000 | OC1CN2CCCN=C12 +number of 2h-pyran-2-one rings | 0.0000 | OC1CN2CCCN=C12 +number of 4h-pyran-4-one rings | 0.0000 | OC1CN2CCCN=C12 +number of 1,2-dioxin rings | 0.0000 | OC1CN2CCCN=C12 +1,3-dioxin rings count | 0.0000 | OC1CN2CCCN=C12 +pyridine rings count | 0.0000 | OC1CN2CCCN=C12 +pyridazine rings count | 0.0000 | OC1CN2CCCN=C12 +number of pyrimidine rings | 0.0000 | OC1CN2CCCN=C12 +number of pyrazine rings | 0.0000 | OC1CN2CCCN=C12 +number of piperazine rings | 0.0000 | OC1CN2CCCN=C12 +number of 1,3,5-triazine rings | 0.0000 | OC1CN2CCCN=C12 +number of 1,2,4-triazine rings | 0.0000 | OC1CN2CCCN=C12 +number of 1,2,3-triazine rings | 0.0000 | OC1CN2CCCN=C12 +4h-1,2-oxazine rings count | 0.0000 | OC1CN2CCCN=C12 +number of 2h-1,3-oxazine rings | 0.0000 | OC1CN2CCCN=C12 +6h-1,3-oxazine rings count | 0.0000 | OC1CN2CCCN=C12 +number of 6h-1,2-oxazine rings | 0.0000 | OC1CN2CCCN=C12 +number of 1,4-oxazine rings | 0.0000 | OC1CN2CCCN=C12 +2h-1,2-oxazine rings count | 0.0000 | OC1CN2CCCN=C12 +number of 4h-1,4-oxazine rings | 0.0000 | OC1CN2CCCN=C12 +1,2,5-oxathiazine rings count | 0.0000 | OC1CN2CCCN=C12 +1,2,6-oxathiazine rings count | 0.0000 | OC1CN2CCCN=C12 +number of 1,2,4-oxadiazine rings | 0.0000 | OC1CN2CCCN=C12 +1,3,5-oxadiazine rings count | 0.0000 | OC1CN2CCCN=C12 +number of morpholine rings | 0.0000 | OC1CN2CCCN=C12 +azepine rings count | 0.0000 | OC1CN2CCCN=C12 +oxepin rings count | 0.0000 | OC1CN2CCCN=C12 +thiepin rings count | 0.0000 | OC1CN2CCCN=C12 +4h-1,2-diazepine rings count | 0.0000 | OC1CN2CCCN=C12 +indene rings count | 0.0000 | OC1CN2CCCN=C12 +2h-indene rings count | 0.0000 | OC1CN2CCCN=C12 +benzofuran rings count | 0.0000 | OC1CN2CCCN=C12 +number of isobenzofuran rings | 0.0000 | OC1CN2CCCN=C12 +benzo-b-thiophene rings count | 0.0000 | OC1CN2CCCN=C12 +benzo-c-thiophene rings count | 0.0000 | OC1CN2CCCN=C12 +number of indole rings | 0.0000 | OC1CN2CCCN=C12 +number of 3h-indole rings | 0.0000 | OC1CN2CCCN=C12 +number of 1h-indole rings | 0.0000 | OC1CN2CCCN=C12 +cyclopenta-b-pyridine rings count | 0.0000 | OC1CN2CCCN=C12 +pyrano-3,4-b--pyrrole rings count | 0.0000 | OC1CN2CCCN=C12 +number of indazole rings | 0.0000 | OC1CN2CCCN=C12 +number of benzisoxazole rings | 0.0000 | OC1CN2CCCN=C12 +benzoxazole rings count | 0.0000 | OC1CN2CCCN=C12 +2,1-benzisoxazole rings count | 0.0000 | OC1CN2CCCN=C12 +naphthalene rings count | 0.0000 | OC1CN2CCCN=C12 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | OC1CN2CCCN=C12 +octahydronaphthalene rings count | 0.0000 | OC1CN2CCCN=C12 +2h-1-benzopyran rings count | 0.0000 | OC1CN2CCCN=C12 +2h-1-benzopyran-2-one rings count | 0.0000 | OC1CN2CCCN=C12 +4h-1-benzopyran-4-one rings count | 0.0000 | OC1CN2CCCN=C12 +1h-2-benzopyran-1-one rings count | 0.0000 | OC1CN2CCCN=C12 +3h-2-benzopyran-1-one rings count | 0.0000 | OC1CN2CCCN=C12 +quinoline rings count | 0.0000 | OC1CN2CCCN=C12 +isoquinoline rings count | 0.0000 | OC1CN2CCCN=C12 +cinnoline rings count | 0.0000 | OC1CN2CCCN=C12 +quinazoline rings count | 0.0000 | OC1CN2CCCN=C12 +number of 1,8-napthyhridine rings | 0.0000 | OC1CN2CCCN=C12 +number of 1,7-napththyridine rings | 0.0000 | OC1CN2CCCN=C12 +number of 1,5-napththridine rings | 0.0000 | OC1CN2CCCN=C12 +1,6-napthyridine rings count | 0.0000 | OC1CN2CCCN=C12 +2h-1,3-benzoxazine rings count | 0.0000 | OC1CN2CCCN=C12 +number of 2h-1,4-benzoxazine rings | 0.0000 | OC1CN2CCCN=C12 +1h-2,3-benzoxazine rings count | 0.0000 | OC1CN2CCCN=C12 +number of 4h-3,1-benzoxazine rings | 0.0000 | OC1CN2CCCN=C12 +2h-1,2-benzoxazine rings count | 0.0000 | OC1CN2CCCN=C12 +number of 4h-1,3-benzoxazine rings | 0.0000 | OC1CN2CCCN=C12 +anthracene rings count | 0.0000 | OC1CN2CCCN=C12 +number of phenanthrene rings | 0.0000 | OC1CN2CCCN=C12 +number of phenalene rings | 0.0000 | OC1CN2CCCN=C12 +fluorene rings count | 0.0000 | OC1CN2CCCN=C12 +number of carbazole rings | 0.0000 | OC1CN2CCCN=C12 +xanthene rings count | 0.0000 | OC1CN2CCCN=C12 +acridine rings count | 0.0000 | OC1CN2CCCN=C12 +number of norpinane rings | 0.0000 | OC1CN2CCCN=C12 +number of 7h-purine rings | 0.0000 | OC1CN2CCCN=C12 +steroid-ring-system rings count | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain cyclopropane rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain spiropentane rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain cyclobutane rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain cyclopentane rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain furan rin | 0.0000 | OC1CN2CCCN=C12 +is thiophene ring present | 0.0000 | OC1CN2CCCN=C12 +is pyrrole ring present | 0.0000 | OC1CN2CCCN=C12 +is 2h-pyrrole ring present | 0.0000 | OC1CN2CCCN=C12 +is 3h-pyrrole ring present | 0.0000 | OC1CN2CCCN=C12 +is pyrazole ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 2h-imidazole rin | 0.0000 | OC1CN2CCCN=C12 +is 1,2,3-triazole ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,2,4-triazole rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,2-dithiole rin | 0.0000 | OC1CN2CCCN=C12 +is 1,3-dithiole ring present | 0.0000 | OC1CN2CCCN=C12 +is 3h-1,2-oxathiole ring present | 0.0000 | OC1CN2CCCN=C12 +is isoxazole ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain oxazole rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain thiazole rin | 0.0000 | OC1CN2CCCN=C12 +is isothiazole ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | OC1CN2CCCN=C12 +is 1,2,4-oxadiazole ring present | 0.0000 | OC1CN2CCCN=C12 +is 1,2,5-oxadiazole ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | OC1CN2CCCN=C12 +is 1,2,3,5-oxatriazole ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | OC1CN2CCCN=C12 +is 1,3,4-dioxazole ring present | 0.0000 | OC1CN2CCCN=C12 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,3-oxathiole rin | 0.0000 | OC1CN2CCCN=C12 +is benzene ring present | 0.0000 | OC1CN2CCCN=C12 +is cyclohexane ring present | 0.0000 | OC1CN2CCCN=C12 +is 2h-pyran ring present | 0.0000 | OC1CN2CCCN=C12 +is 4h-pyran ring present | 0.0000 | OC1CN2CCCN=C12 +is 2h-pyran-2-one ring present | 0.0000 | OC1CN2CCCN=C12 +is 4h-pyran-4-one ring present | 0.0000 | OC1CN2CCCN=C12 +is 1,2-dioxin ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,3-dioxin rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain pyridine rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain pyridazine rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain pyrimidine rin | 0.0000 | OC1CN2CCCN=C12 +is pyrazine ring present | 0.0000 | OC1CN2CCCN=C12 +is piperazine ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,3,5-triazine rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,2,4-triazine rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,2,3-triazine rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,4-oxazine rin | 0.0000 | OC1CN2CCCN=C12 +is 2h-1,2-oxazine ring present | 0.0000 | OC1CN2CCCN=C12 +is 4h-1,4-oxazine ring present | 0.0000 | OC1CN2CCCN=C12 +is 1,2,5-oxathiazine ring present | 0.0000 | OC1CN2CCCN=C12 +is 1,2,6-oxathiazine ring present | 0.0000 | OC1CN2CCCN=C12 +is 1,2,4-oxadiazine ring present | 0.0000 | OC1CN2CCCN=C12 +is 1,3,5-oxadiazine ring present | 0.0000 | OC1CN2CCCN=C12 +is morpholine ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain azepine rin | 0.0000 | OC1CN2CCCN=C12 +is oxepin ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain thiepin rin | 0.0000 | OC1CN2CCCN=C12 +is 4h-1,2-diazepine ring present | 0.0000 | OC1CN2CCCN=C12 +is indene ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 2h-indene rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain benzofuran rin | 0.0000 | OC1CN2CCCN=C12 +is isobenzofuran ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain benzo-b-thiophene rin | 0.0000 | OC1CN2CCCN=C12 +is benzo-c-thiophene ring present | 0.0000 | OC1CN2CCCN=C12 +is indole ring present | 0.0000 | OC1CN2CCCN=C12 +is 3h-indole ring present | 0.0000 | OC1CN2CCCN=C12 +is 1h-indole ring present | 0.0000 | OC1CN2CCCN=C12 +is cyclopenta-b-pyridine ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain indazole rin | 0.0000 | OC1CN2CCCN=C12 +is benzisoxazole ring present | 0.0000 | OC1CN2CCCN=C12 +is benzoxazole ring present | 0.0000 | OC1CN2CCCN=C12 +is 2,1-benzisoxazole ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain naphthalene rin | 0.0000 | OC1CN2CCCN=C12 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain octahydronaphthalene rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | OC1CN2CCCN=C12 +is 2h-1-benzopyran-2-one ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | OC1CN2CCCN=C12 +is 3h-2-benzopyran-1-one ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain quinoline rin | 0.0000 | OC1CN2CCCN=C12 +is isoquinoline ring present | 0.0000 | OC1CN2CCCN=C12 +is cinnoline ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain quinazoline rin | 0.0000 | OC1CN2CCCN=C12 +is 1,8-napthyhridine ring present | 0.0000 | OC1CN2CCCN=C12 +is 1,7-napththyridine ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 1,5-napththridine rin | 0.0000 | OC1CN2CCCN=C12 +is 1,6-napthyridine ring present | 0.0000 | OC1CN2CCCN=C12 +is 2h-1,3-benzoxazine ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | OC1CN2CCCN=C12 +is 1h-2,3-benzoxazine ring present | 0.0000 | OC1CN2CCCN=C12 +is 4h-3,1-benzoxazine ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | OC1CN2CCCN=C12 +is 4h-1,3-benzoxazine ring present | 0.0000 | OC1CN2CCCN=C12 +is anthracene ring present | 0.0000 | OC1CN2CCCN=C12 +is phenanthrene ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain phenalene rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain fluorene rin | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain carbazole rin | 0.0000 | OC1CN2CCCN=C12 +is xanthene ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain acridine rin | 0.0000 | OC1CN2CCCN=C12 +is norpinane ring present | 0.0000 | OC1CN2CCCN=C12 +is 7h-purine ring present | 0.0000 | OC1CN2CCCN=C12 +does the molecule contain steroid-ring-system rin | 0.0000 | OC1CN2CCCN=C12 +total number of single bonds | 16.0000 | O=CC1=CCCC2OC12 +total number of double bonds | 2.0000 | O=CC1=CCCC2OC12 +total number of triple bonds | 0.0000 | O=CC1=CCCC2OC12 +number of quadruple bonds | 0.0000 | O=CC1=CCCC2OC12 +number of quintuple bonds | 0.0000 | O=CC1=CCCC2OC12 +total number of hextuple bonds | 0.0000 | O=CC1=CCCC2OC12 +number of one and a half bonds | 0.0000 | O=CC1=CCCC2OC12 +two and a half bonds count | 0.0000 | O=CC1=CCCC2OC12 +number of three and a half bonds | 0.0000 | O=CC1=CCCC2OC12 +total number of four and a half bonds | 0.0000 | O=CC1=CCCC2OC12 +total number of five and a half bonds | 0.0000 | O=CC1=CCCC2OC12 +number of aromatic bonds | 0.0000 | O=CC1=CCCC2OC12 +ionic bonds count | 0.0000 | O=CC1=CCCC2OC12 +total number of hydrogen bonds | 0.0000 | O=CC1=CCCC2OC12 +number of three-center bonds | 0.0000 | O=CC1=CCCC2OC12 +number of dative one-electron bonds | 0.0000 | O=CC1=CCCC2OC12 +number of dative two-electron bonds | 0.0000 | O=CC1=CCCC2OC12 +zero-order bonds count | 0.0000 | O=CC1=CCCC2OC12 +number of bonds | 18.0000 | O=CC1=CCCC2OC12 +total number of rotable bonds | 1.0000 | O=CC1=CCCC2OC12 +valence electrons count | 48.0000 | O=CC1=CCCC2OC12 +molecular mass | 0.0342 | O=CC1=CCCC2OC12 +ratio of carbon atoms | 0.4118 | O=CC1=CCCC2OC12 +ratio of hydrogen atoms | 0.4706 | O=CC1=CCCC2OC12 +percent of nitrogen atoms | 0.0000 | O=CC1=CCCC2OC12 +ratio of oxygen atoms | 0.1176 | O=CC1=CCCC2OC12 +number of carbon atoms | 7.0000 | O=CC1=CCCC2OC12 +hydrogen atoms count | 8.0000 | O=CC1=CCCC2OC12 +total number of nitrogen atoms | 0.0000 | O=CC1=CCCC2OC12 +total number of oxygen atoms | 2.0000 | O=CC1=CCCC2OC12 +atoms count | 17.0000 | O=CC1=CCCC2OC12 +hydrogen bond acceptors count | 2.0000 | O=CC1=CCCC2OC12 +total number of hydrogen bond donors | 0.0000 | O=CC1=CCCC2OC12 +first PMI | 0.0009 | O=CC1=CCCC2OC12 +second principal moments ratio (PMI) | 0.0005 | O=CC1=CCCC2OC12 +third principal moments ratio | 0.0006 | O=CC1=CCCC2OC12 +the deviation of a surface or object from a perfect sphere | 0.3190 | O=CC1=CCCC2OC12 +eccentricity | 0.9476 | O=CC1=CCCC2OC12 +1st normalized principal moments ratio | 0.3194 | O=CC1=CCCC2OC12 +second NPR | 0.7452 | O=CC1=CCCC2OC12 +root-mean-square distance of the atoms from its center of mass | 2.0719 | O=CC1=CCCC2OC12 +spherocity index of a molecule | 0.2115 | O=CC1=CCCC2OC12 +unique canonical carbon rankings | 7.0000 | O=CC1=CCCC2OC12 +unique canonical hydrogen rankings | 6.0000 | O=CC1=CCCC2OC12 +unique canonical nitrogen rankings | 0.0000 | O=CC1=CCCC2OC12 +unique canonical oxygen rankings | 2.0000 | O=CC1=CCCC2OC12 +unique canonical phosphorus rankings | 0.0000 | O=CC1=CCCC2OC12 +number of unique environments for sulfur | 0.0000 | O=CC1=CCCC2OC12 +number of unique environments for fluorine | 0.0000 | O=CC1=CCCC2OC12 +number of unique environments for chlorine | 0.0000 | O=CC1=CCCC2OC12 +number of unique environments for bromine | 0.0000 | O=CC1=CCCC2OC12 +number of unique environments for iodine | 0.0000 | O=CC1=CCCC2OC12 +number of carboxyl groups | 0.0000 | O=CC1=CCCC2OC12 +number of carbonyl groups | 1.0000 | O=CC1=CCCC2OC12 +number of C4H10O groups | 1.0000 | O=CC1=CCCC2OC12 +alkanol group count | 0.0000 | O=CC1=CCCC2OC12 +thiol group count | 0.0000 | O=CC1=CCCC2OC12 +halogen group count | 0.0000 | O=CC1=CCCC2OC12 +amine group count | 0.0000 | O=CC1=CCCC2OC12 +number of amide groups | 0.0000 | O=CC1=CCCC2OC12 +number of ketone groups | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain carboxyl group | 0.0000 | O=CC1=CCCC2OC12 +is carbonyl group present | 1.0000 | O=CC1=CCCC2OC12 +is ether group present | 1.0000 | O=CC1=CCCC2OC12 +is alkanol group present | 0.0000 | O=CC1=CCCC2OC12 +is thiol group present | 0.0000 | O=CC1=CCCC2OC12 +is halogen group present | 0.0000 | O=CC1=CCCC2OC12 +is amine group present | 0.0000 | O=CC1=CCCC2OC12 +is amide group present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain ketone group | 0.0000 | O=CC1=CCCC2OC12 +cyclopropane rings count | 0.0000 | O=CC1=CCCC2OC12 +spiropentane rings count | 0.0000 | O=CC1=CCCC2OC12 +number of cyclobutane rings | 0.0000 | O=CC1=CCCC2OC12 +cyclopentane rings count | 0.0000 | O=CC1=CCCC2OC12 +furan rings count | 0.0000 | O=CC1=CCCC2OC12 +thiophene rings count | 0.0000 | O=CC1=CCCC2OC12 +pyrrole rings count | 0.0000 | O=CC1=CCCC2OC12 +2h-pyrrole rings count | 0.0000 | O=CC1=CCCC2OC12 +3h-pyrrole rings count | 0.0000 | O=CC1=CCCC2OC12 +pyrazole rings count | 0.0000 | O=CC1=CCCC2OC12 +2h-imidazole rings count | 0.0000 | O=CC1=CCCC2OC12 +1,2,3-triazole rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 1,2,4-triazole rings | 0.0000 | O=CC1=CCCC2OC12 +1,2-dithiole rings count | 0.0000 | O=CC1=CCCC2OC12 +1,3-dithiole rings count | 0.0000 | O=CC1=CCCC2OC12 +3h-1,2-oxathiole rings count | 0.0000 | O=CC1=CCCC2OC12 +isoxazole rings count | 0.0000 | O=CC1=CCCC2OC12 +oxazole rings count | 0.0000 | O=CC1=CCCC2OC12 +thiazole rings count | 0.0000 | O=CC1=CCCC2OC12 +isothiazole rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 1,2,3-oxadiazole rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,2,4-oxadiazole rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,2,5-oxadiazole rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,3,4-oxadiazole rings | 0.0000 | O=CC1=CCCC2OC12 +1,2,3,4-oxatriazole rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=CC1=CCCC2OC12 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,2,4-dioxazole rings | 0.0000 | O=CC1=CCCC2OC12 +1,3,2-dioxazole rings count | 0.0000 | O=CC1=CCCC2OC12 +1,3,4-dioxazole rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,3-oxathiole rings | 0.0000 | O=CC1=CCCC2OC12 +number of benzene rings | 0.0000 | O=CC1=CCCC2OC12 +number of cyclohexane rings | 0.0000 | O=CC1=CCCC2OC12 +number of 2h-pyran rings | 0.0000 | O=CC1=CCCC2OC12 +number of 4h-pyran rings | 0.0000 | O=CC1=CCCC2OC12 +number of 2h-pyran-2-one rings | 0.0000 | O=CC1=CCCC2OC12 +number of 4h-pyran-4-one rings | 0.0000 | O=CC1=CCCC2OC12 +1,2-dioxin rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 1,3-dioxin rings | 0.0000 | O=CC1=CCCC2OC12 +number of pyridine rings | 0.0000 | O=CC1=CCCC2OC12 +pyridazine rings count | 0.0000 | O=CC1=CCCC2OC12 +pyrimidine rings count | 0.0000 | O=CC1=CCCC2OC12 +number of pyrazine rings | 0.0000 | O=CC1=CCCC2OC12 +piperazine rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 1,3,5-triazine rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,2,4-triazine rings | 0.0000 | O=CC1=CCCC2OC12 +1,2,3-triazine rings count | 0.0000 | O=CC1=CCCC2OC12 +4h-1,2-oxazine rings count | 0.0000 | O=CC1=CCCC2OC12 +2h-1,3-oxazine rings count | 0.0000 | O=CC1=CCCC2OC12 +6h-1,3-oxazine rings count | 0.0000 | O=CC1=CCCC2OC12 +6h-1,2-oxazine rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 1,4-oxazine rings | 0.0000 | O=CC1=CCCC2OC12 +2h-1,2-oxazine rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 4h-1,4-oxazine rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,2,5-oxathiazine rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,2,6-oxathiazine rings | 0.0000 | O=CC1=CCCC2OC12 +1,2,4-oxadiazine rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 1,3,5-oxadiazine rings | 0.0000 | O=CC1=CCCC2OC12 +number of morpholine rings | 0.0000 | O=CC1=CCCC2OC12 +number of azepine rings | 0.0000 | O=CC1=CCCC2OC12 +number of oxepin rings | 0.0000 | O=CC1=CCCC2OC12 +number of thiepin rings | 0.0000 | O=CC1=CCCC2OC12 +number of 4h-1,2-diazepine rings | 0.0000 | O=CC1=CCCC2OC12 +indene rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 2h-indene rings | 0.0000 | O=CC1=CCCC2OC12 +benzofuran rings count | 0.0000 | O=CC1=CCCC2OC12 +isobenzofuran rings count | 0.0000 | O=CC1=CCCC2OC12 +benzo-b-thiophene rings count | 0.0000 | O=CC1=CCCC2OC12 +number of benzo-c-thiophene rings | 0.0000 | O=CC1=CCCC2OC12 +number of indole rings | 0.0000 | O=CC1=CCCC2OC12 +number of 3h-indole rings | 0.0000 | O=CC1=CCCC2OC12 +1h-indole rings count | 0.0000 | O=CC1=CCCC2OC12 +cyclopenta-b-pyridine rings count | 0.0000 | O=CC1=CCCC2OC12 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=CC1=CCCC2OC12 +number of indazole rings | 0.0000 | O=CC1=CCCC2OC12 +benzisoxazole rings count | 0.0000 | O=CC1=CCCC2OC12 +benzoxazole rings count | 0.0000 | O=CC1=CCCC2OC12 +2,1-benzisoxazole rings count | 0.0000 | O=CC1=CCCC2OC12 +number of naphthalene rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=CC1=CCCC2OC12 +number of octahydronaphthalene rings | 0.0000 | O=CC1=CCCC2OC12 +2h-1-benzopyran rings count | 0.0000 | O=CC1=CCCC2OC12 +2h-1-benzopyran-2-one rings count | 0.0000 | O=CC1=CCCC2OC12 +4h-1-benzopyran-4-one rings count | 0.0000 | O=CC1=CCCC2OC12 +1h-2-benzopyran-1-one rings count | 0.0000 | O=CC1=CCCC2OC12 +3h-2-benzopyran-1-one rings count | 0.0000 | O=CC1=CCCC2OC12 +quinoline rings count | 0.0000 | O=CC1=CCCC2OC12 +number of isoquinoline rings | 0.0000 | O=CC1=CCCC2OC12 +cinnoline rings count | 0.0000 | O=CC1=CCCC2OC12 +number of quinazoline rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,8-napthyhridine rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,7-napththyridine rings | 0.0000 | O=CC1=CCCC2OC12 +number of 1,5-napththridine rings | 0.0000 | O=CC1=CCCC2OC12 +1,6-napthyridine rings count | 0.0000 | O=CC1=CCCC2OC12 +2h-1,3-benzoxazine rings count | 0.0000 | O=CC1=CCCC2OC12 +2h-1,4-benzoxazine rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=CC1=CCCC2OC12 +4h-3,1-benzoxazine rings count | 0.0000 | O=CC1=CCCC2OC12 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=CC1=CCCC2OC12 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=CC1=CCCC2OC12 +number of anthracene rings | 0.0000 | O=CC1=CCCC2OC12 +phenanthrene rings count | 0.0000 | O=CC1=CCCC2OC12 +number of phenalene rings | 0.0000 | O=CC1=CCCC2OC12 +fluorene rings count | 0.0000 | O=CC1=CCCC2OC12 +number of carbazole rings | 0.0000 | O=CC1=CCCC2OC12 +number of xanthene rings | 0.0000 | O=CC1=CCCC2OC12 +number of acridine rings | 0.0000 | O=CC1=CCCC2OC12 +number of norpinane rings | 0.0000 | O=CC1=CCCC2OC12 +7h-purine rings count | 0.0000 | O=CC1=CCCC2OC12 +steroid-ring-system rings count | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain cyclopropane rin | 0.0000 | O=CC1=CCCC2OC12 +is spiropentane ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain cyclobutane rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain cyclopentane rin | 0.0000 | O=CC1=CCCC2OC12 +is furan ring present | 0.0000 | O=CC1=CCCC2OC12 +is thiophene ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain pyrrole rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain pyrazole rin | 0.0000 | O=CC1=CCCC2OC12 +is 2h-imidazole ring present | 0.0000 | O=CC1=CCCC2OC12 +is 1,2,3-triazole ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=CC1=CCCC2OC12 +is 1,2-dithiole ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=CC1=CCCC2OC12 +is 3h-1,2-oxathiole ring present | 0.0000 | O=CC1=CCCC2OC12 +is isoxazole ring present | 0.0000 | O=CC1=CCCC2OC12 +is oxazole ring present | 0.0000 | O=CC1=CCCC2OC12 +is thiazole ring present | 0.0000 | O=CC1=CCCC2OC12 +is isothiazole ring present | 0.0000 | O=CC1=CCCC2OC12 +is 1,2,3-oxadiazole ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=CC1=CCCC2OC12 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=CC1=CCCC2OC12 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=CC1=CCCC2OC12 +is 1,2,4-dioxazole ring present | 0.0000 | O=CC1=CCCC2OC12 +is 1,3,2-dioxazole ring present | 0.0000 | O=CC1=CCCC2OC12 +is 1,3,4-dioxazole ring present | 0.0000 | O=CC1=CCCC2OC12 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=CC1=CCCC2OC12 +is benzene ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain cyclohexane rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 2h-pyran rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 4h-pyran rin | 0.0000 | O=CC1=CCCC2OC12 +is 2h-pyran-2-one ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=CC1=CCCC2OC12 +is 1,3-dioxin ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain pyridine rin | 0.0000 | O=CC1=CCCC2OC12 +is pyridazine ring present | 0.0000 | O=CC1=CCCC2OC12 +is pyrimidine ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain pyrazine rin | 0.0000 | O=CC1=CCCC2OC12 +is piperazine ring present | 0.0000 | O=CC1=CCCC2OC12 +is 1,3,5-triazine ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=CC1=CCCC2OC12 +is 4h-1,2-oxazine ring present | 0.0000 | O=CC1=CCCC2OC12 +is 2h-1,3-oxazine ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=CC1=CCCC2OC12 +is 1,4-oxazine ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=CC1=CCCC2OC12 +is 1,2,6-oxathiazine ring present | 0.0000 | O=CC1=CCCC2OC12 +is 1,2,4-oxadiazine ring present | 0.0000 | O=CC1=CCCC2OC12 +is 1,3,5-oxadiazine ring present | 0.0000 | O=CC1=CCCC2OC12 +is morpholine ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain azepine rin | 0.0000 | O=CC1=CCCC2OC12 +is oxepin ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain thiepin rin | 0.0000 | O=CC1=CCCC2OC12 +is 4h-1,2-diazepine ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain indene rin | 0.0000 | O=CC1=CCCC2OC12 +is 2h-indene ring present | 0.0000 | O=CC1=CCCC2OC12 +is benzofuran ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain isobenzofuran rin | 0.0000 | O=CC1=CCCC2OC12 +is benzo-b-thiophene ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=CC1=CCCC2OC12 +is indole ring present | 0.0000 | O=CC1=CCCC2OC12 +is 3h-indole ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1h-indole rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=CC1=CCCC2OC12 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=CC1=CCCC2OC12 +is indazole ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain benzisoxazole rin | 0.0000 | O=CC1=CCCC2OC12 +is benzoxazole ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain naphthalene rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=CC1=CCCC2OC12 +is 2h-1-benzopyran ring present | 0.0000 | O=CC1=CCCC2OC12 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=CC1=CCCC2OC12 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=CC1=CCCC2OC12 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=CC1=CCCC2OC12 +is quinoline ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain isoquinoline rin | 0.0000 | O=CC1=CCCC2OC12 +is cinnoline ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain quinazoline rin | 0.0000 | O=CC1=CCCC2OC12 +is 1,8-napthyhridine ring present | 0.0000 | O=CC1=CCCC2OC12 +is 1,7-napththyridine ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=CC1=CCCC2OC12 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain anthracene rin | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain phenanthrene rin | 0.0000 | O=CC1=CCCC2OC12 +is phenalene ring present | 0.0000 | O=CC1=CCCC2OC12 +does the molecule contain fluorene rin | 0.0000 | O=CC1=CCCC2OC12 +is carbazole ring present | 0.0000 | O=CC1=CCCC2OC12 +is xanthene ring present | 0.0000 | O=CC1=CCCC2OC12 +is acridine ring present | 0.0000 | O=CC1=CCCC2OC12 +is norpinane ring present | 0.0000 | O=CC1=CCCC2OC12 +is 7h-purine ring present | 0.0000 | O=CC1=CCCC2OC12 +is steroid-ring-system ring present | 0.0000 | O=CC1=CCCC2OC12 +number of single bonds | 30.0000 | COc1ccccc1/C=C/CN1CCSCC1 +double bonds count | 1.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of triple bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +quadruple bonds count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of quintuple bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +hextuple bonds count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of one and a half bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of two and a half bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +three and a half bonds count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of four and a half bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of five and a half bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of aromatic bonds | 6.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of ionic bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of hydrogen bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of three-center bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of dative one-electron bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of dative two-electron bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of zero-order bonds | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of bonds | 37.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of rotable bonds | 5.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of valence electrons | 92.0000 | COc1ccccc1/C=C/CN1CCSCC1 +mass of a molecule | 0.0704 | COc1ccccc1/C=C/CN1CCSCC1 +carbon atoms ratio | 0.3889 | COc1ccccc1/C=C/CN1CCSCC1 +ratio of hydrogen atoms | 0.5278 | COc1ccccc1/C=C/CN1CCSCC1 +percent of nitrogen atoms | 0.0278 | COc1ccccc1/C=C/CN1CCSCC1 +oxygen atoms ratio | 0.0278 | COc1ccccc1/C=C/CN1CCSCC1 +total number of carbon atoms | 14.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of hydrogen atoms | 19.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of nitrogen atoms | 1.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of oxygen atoms | 1.0000 | COc1ccccc1/C=C/CN1CCSCC1 +atoms count | 36.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of hydrogen bond acceptors | 3.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of hydrogen bond donors | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +first PMI | 0.0025 | COc1ccccc1/C=C/CN1CCSCC1 +second principal moments ratio (PMI) | 0.0045 | COc1ccccc1/C=C/CN1CCSCC1 +2nd principal moments ratio (PMI) | 0.0049 | COc1ccccc1/C=C/CN1CCSCC1 +the deviation of a surface or object from a perfect sphere | 0.5359 | COc1ccccc1/C=C/CN1CCSCC1 +eccentricity of a molecule | 0.9930 | COc1ccccc1/C=C/CN1CCSCC1 +1st normalized principal moments ratio | 0.1178 | COc1ccccc1/C=C/CN1CCSCC1 +second NPR | 0.9016 | COc1ccccc1/C=C/CN1CCSCC1 +root-mean-square distance of the atoms from its center of mass | 4.0243 | COc1ccccc1/C=C/CN1CCSCC1 +closeness to a perfect sphere | 0.0775 | COc1ccccc1/C=C/CN1CCSCC1 +number of unique environments for carbon | 12.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of unique environments for hydrogen | 10.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of unique environments for nitrogen | 1.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of unique environments for oxygen | 1.0000 | COc1ccccc1/C=C/CN1CCSCC1 +unique canonical phosphorus rankings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of unique environments for sulfur | 1.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of unique environments for fluorine | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +unique canonical chlorine rankings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of unique environments for bromine | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of unique environments for iodine | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +carboxyl group count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of CO groups | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of C4H10O groups | 1.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of alkanol groups | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +thiol group count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +halogen group count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +amine group count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +amide group count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of ketone groups | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain carboxyl group | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain carbonyl group | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is ether group present | 1.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain alkanol group | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is thiol group present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain halogen group | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain amine group | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain amide group | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain ketone group | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of cyclopropane rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of spiropentane rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of cyclobutane rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of cyclopentane rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +furan rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of thiophene rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +pyrrole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 2h-pyrrole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +3h-pyrrole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of pyrazole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 2h-imidazole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,2,3-triazole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,2,4-triazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,2-dithiole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,3-dithiole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +3h-1,2-oxathiole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +isoxazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +oxazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +thiazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +isothiazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,2,3-oxadiazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,2,4-oxadiazole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,2,5-oxadiazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,3,4-oxadiazole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,2,3,4-oxatriazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,2,4-dioxazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,3,2-dioxazole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,3,4-dioxazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,3-oxathiole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of benzene rings | 1.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of cyclohexane rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 2h-pyran rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +4h-pyran rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +2h-pyran-2-one rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +4h-pyran-4-one rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,2-dioxin rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,3-dioxin rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of pyridine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +pyridazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +pyrimidine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +pyrazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of piperazine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,3,5-triazine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,2,4-triazine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,2,3-triazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 4h-1,2-oxazine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 2h-1,3-oxazine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +6h-1,3-oxazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 6h-1,2-oxazine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,4-oxazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +2h-1,2-oxazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 4h-1,4-oxazine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,2,5-oxathiazine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,2,6-oxathiazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,2,4-oxadiazine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,3,5-oxadiazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of morpholine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +azepine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +oxepin rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of thiepin rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +4h-1,2-diazepine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of indene rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +2h-indene rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +benzofuran rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of isobenzofuran rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of benzo-b-thiophene rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of benzo-c-thiophene rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of indole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 3h-indole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1h-indole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +cyclopenta-b-pyridine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of indazole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +benzisoxazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +benzoxazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +2,1-benzisoxazole rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +naphthalene rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of octahydronaphthalene rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 2h-1-benzopyran rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +2h-1-benzopyran-2-one rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +4h-1-benzopyran-4-one rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1h-2-benzopyran-1-one rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +3h-2-benzopyran-1-one rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +quinoline rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of isoquinoline rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +cinnoline rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of quinazoline rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,8-napthyhridine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,7-napththyridine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1,5-napththridine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +1,6-napthyridine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +2h-1,4-benzoxazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 1h-2,3-benzoxazine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +4h-3,1-benzoxazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +2h-1,2-benzoxazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +4h-1,3-benzoxazine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +anthracene rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +phenanthrene rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of phenalene rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +fluorene rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of carbazole rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +xanthene rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +acridine rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +norpinane rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +number of 7h-purine rings | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +steroid-ring-system rings count | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is cyclopropane ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is spiropentane ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain cyclobutane rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain cyclopentane rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is furan ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is thiophene ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is pyrrole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 2h-pyrrole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 3h-pyrrole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is pyrazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 2h-imidazole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,2,3-triazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,2,4-triazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is isoxazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain oxazole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain thiazole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is isothiazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,2,3-oxadiazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,3,2-dioxazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,3-oxathiole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain benzene rin | 1.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain cyclohexane rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 2h-pyran ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 4h-pyran rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 2h-pyran-2-one ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain pyridine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain pyridazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is pyrimidine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain pyrazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain piperazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 6h-1,2-oxazine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,4-oxazine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 2h-1,2-oxazine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 4h-1,4-oxazine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,2,6-oxathiazine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,3,5-oxadiazine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is morpholine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain azepine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain oxepin rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is thiepin ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 4h-1,2-diazepine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is indene ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 2h-indene rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is benzofuran ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain isobenzofuran rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is indole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 3h-indole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1h-indole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is cyclopenta-b-pyridine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain indazole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is benzisoxazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is benzoxazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is naphthalene ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is quinoline ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is isoquinoline ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is cinnoline ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is quinazoline ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,7-napththyridine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1,6-napthyridine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is anthracene ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain phenanthrene rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain phenalene rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is fluorene ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is carbazole ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is xanthene ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain acridine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is norpinane ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +does the molecule contain 7h-purine rin | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +is steroid-ring-system ring present | 0.0000 | COc1ccccc1/C=C/CN1CCSCC1 +total number of single bonds | 31.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of double bonds | 1.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +triple bonds count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +total number of quadruple bonds | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +total number of quintuple bonds | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +hextuple bonds count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +one and a half bonds count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +total number of two and a half bonds | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of three and a half bonds | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +total number of four and a half bonds | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +five and a half bonds count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of aromatic bonds | 5.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +total number of ionic bonds | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +hydrogen bonds count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +total number of three-center bonds | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +dative one-electron bonds count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +total number of dative two-electron bonds | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of zero-order bonds | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +bonds count | 37.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +rotable bonds count | 5.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +total number of valence electrons | 94.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +mass of a molecule | 0.0669 | CC(CN1CCCCC1)OC(=O)c1ccco1 +ratio of carbon atoms | 0.3611 | CC(CN1CCCCC1)OC(=O)c1ccco1 +hydrogen atoms ratio | 0.5278 | CC(CN1CCCCC1)OC(=O)c1ccco1 +percent of nitrogen atoms | 0.0278 | CC(CN1CCCCC1)OC(=O)c1ccco1 +ratio of oxygen atoms | 0.0833 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of carbon atoms | 13.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +total number of hydrogen atoms | 19.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +nitrogen atoms count | 1.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +total number of oxygen atoms | 3.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of atoms | 36.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of hydrogen bond acceptors | 4.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of hydrogen bond donors | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +first principal moments ratio | 0.0035 | CC(CN1CCCCC1)OC(=O)c1ccco1 +second principal moments ratio (PMI) | 0.0026 | CC(CN1CCCCC1)OC(=O)c1ccco1 +2nd principal moments ratio (PMI) | 0.0028 | CC(CN1CCCCC1)OC(=O)c1ccco1 +asphericity of a molecule | 0.6106 | CC(CN1CCCCC1)OC(=O)c1ccco1 +eccentricity | 0.9566 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1st normalized principal moments ratio | 0.2916 | CC(CN1CCCCC1)OC(=O)c1ccco1 +second normalized principal moments ratio | 0.9058 | CC(CN1CCCCC1)OC(=O)c1ccco1 +root-mean-square distance of the atoms from its center of mass | 3.2428 | CC(CN1CCCCC1)OC(=O)c1ccco1 +spherocity index of a molecule | 0.3216 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of unique environments for carbon | 11.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +unique canonical hydrogen rankings | 9.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of unique environments for nitrogen | 1.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of unique environments for oxygen | 3.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of unique environments for phosphorus | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of unique environments for sulfur | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of unique environments for fluorine | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of unique environments for chlorine | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +unique canonical bromine rankings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of unique environments for iodine | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of CHO2 groups | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +carbonyl group count | 1.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +ether group count | 1.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of alkanol groups | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +thiol group count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of halogen groups | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +amine group count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of amide groups | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of ketone groups | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is carboxyl group present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain carbonyl group | 1.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is ether group present | 1.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain alkanol group | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is thiol group present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain halogen group | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is amine group present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is amide group present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain ketone group | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of cyclopropane rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of spiropentane rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +cyclobutane rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of cyclopentane rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of furan rings | 1.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +thiophene rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of pyrrole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 2h-pyrrole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 3h-pyrrole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of pyrazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +2h-imidazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,2,3-triazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,2,4-triazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,2-dithiole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,3-dithiole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +3h-1,2-oxathiole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of isoxazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of oxazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +thiazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of isothiazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,2,3-oxadiazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,2,4-oxadiazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,2,5-oxadiazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,3,4-oxadiazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,2,4-dioxazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,3,2-dioxazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,3,4-dioxazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,3-oxathiole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of benzene rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of cyclohexane rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 2h-pyran rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +4h-pyran rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 2h-pyran-2-one rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +4h-pyran-4-one rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,2-dioxin rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,3-dioxin rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +pyridine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +pyridazine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of pyrimidine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +pyrazine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +piperazine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,3,5-triazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,2,4-triazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,2,3-triazine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 4h-1,2-oxazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 2h-1,3-oxazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 6h-1,3-oxazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +6h-1,2-oxazine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,4-oxazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 2h-1,2-oxazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 4h-1,4-oxazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,2,6-oxathiazine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,2,4-oxadiazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,3,5-oxadiazine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of morpholine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +azepine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of oxepin rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of thiepin rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +4h-1,2-diazepine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +indene rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +2h-indene rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of benzofuran rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +isobenzofuran rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +benzo-b-thiophene rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of benzo-c-thiophene rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +indole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +3h-indole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1h-indole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +indazole rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of benzisoxazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of benzoxazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 2,1-benzisoxazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +naphthalene rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of octahydronaphthalene rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +2h-1-benzopyran rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +4h-1-benzopyran-4-one rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1h-2-benzopyran-1-one rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +quinoline rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +isoquinoline rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of cinnoline rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +quinazoline rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,8-napthyhridine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1,7-napththyridine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,5-napththridine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 1,6-napthyridine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +2h-1,3-benzoxazine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +1h-2,3-benzoxazine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of anthracene rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of phenanthrene rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of phenalene rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of fluorene rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of carbazole rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of xanthene rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +acridine rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of norpinane rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of 7h-purine rings | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +steroid-ring-system rings count | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is cyclopropane ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is spiropentane ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain cyclobutane rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is cyclopentane ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain furan rin | 1.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain thiophene rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain pyrrole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 2h-pyrrole ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain pyrazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 2h-imidazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 1,3-dithiole ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain isoxazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain oxazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain thiazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is isothiazole ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 1,3,2-dioxazole ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain benzene rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain cyclohexane rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 2h-pyran ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 4h-pyran ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 4h-pyran-4-one ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 1,2-dioxin ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 1,3-dioxin ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is pyridine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain pyridazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain pyrimidine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is pyrazine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is piperazine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 1,3,5-triazine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 1,2,3-triazine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 2h-1,3-oxazine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 1,2,5-oxathiazine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is morpholine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is azepine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain oxepin rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is thiepin ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is indene ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 2h-indene ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain benzofuran rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is isobenzofuran ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain indole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 3h-indole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 1h-indole ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is indazole ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain benzisoxazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is benzoxazole ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain naphthalene rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is octahydronaphthalene ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 2h-1-benzopyran ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain quinoline rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain isoquinoline rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain cinnoline rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is quinazoline ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 1,5-napththridine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain anthracene rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain phenanthrene rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain phenalene rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is fluorene ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is carbazole ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain xanthene rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is acridine ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain norpinane rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +does the molecule contain 7h-purine rin | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +is steroid-ring-system ring present | 0.0000 | CC(CN1CCCCC1)OC(=O)c1ccco1 +number of single bonds | 7.0000 | Nc1nc(O)nn1C=O +total number of double bonds | 1.0000 | Nc1nc(O)nn1C=O +triple bonds count | 0.0000 | Nc1nc(O)nn1C=O +number of quadruple bonds | 0.0000 | Nc1nc(O)nn1C=O +number of quintuple bonds | 0.0000 | Nc1nc(O)nn1C=O +number of hextuple bonds | 0.0000 | Nc1nc(O)nn1C=O +one and a half bonds count | 0.0000 | Nc1nc(O)nn1C=O +two and a half bonds count | 0.0000 | Nc1nc(O)nn1C=O +three and a half bonds count | 0.0000 | Nc1nc(O)nn1C=O +total number of four and a half bonds | 0.0000 | Nc1nc(O)nn1C=O +number of five and a half bonds | 0.0000 | Nc1nc(O)nn1C=O +number of aromatic bonds | 5.0000 | Nc1nc(O)nn1C=O +ionic bonds count | 0.0000 | Nc1nc(O)nn1C=O +total number of hydrogen bonds | 0.0000 | Nc1nc(O)nn1C=O +number of three-center bonds | 0.0000 | Nc1nc(O)nn1C=O +number of dative one-electron bonds | 0.0000 | Nc1nc(O)nn1C=O +total number of dative two-electron bonds | 0.0000 | Nc1nc(O)nn1C=O +number of zero-order bonds | 0.0000 | Nc1nc(O)nn1C=O +number of bonds | 13.0000 | Nc1nc(O)nn1C=O +rotable bonds count | 2.0000 | Nc1nc(O)nn1C=O +total number of valence electrons | 48.0000 | Nc1nc(O)nn1C=O +mass of a molecule | 0.0353 | Nc1nc(O)nn1C=O +ratio of carbon atoms | 0.2308 | Nc1nc(O)nn1C=O +hydrogen atoms ratio | 0.3077 | Nc1nc(O)nn1C=O +percent of nitrogen atoms | 0.3077 | Nc1nc(O)nn1C=O +oxygen atoms ratio | 0.1538 | Nc1nc(O)nn1C=O +total number of carbon atoms | 3.0000 | Nc1nc(O)nn1C=O +hydrogen atoms count | 4.0000 | Nc1nc(O)nn1C=O +total number of nitrogen atoms | 4.0000 | Nc1nc(O)nn1C=O +oxygen atoms count | 2.0000 | Nc1nc(O)nn1C=O +atoms count | 13.0000 | Nc1nc(O)nn1C=O +number of hydrogen bond acceptors | 6.0000 | Nc1nc(O)nn1C=O +number of hydrogen bond donors | 2.0000 | Nc1nc(O)nn1C=O +1st principal moments ratio | 0.0007 | Nc1nc(O)nn1C=O +2nd principal moments ratio | 0.0005 | Nc1nc(O)nn1C=O +third principal moments ratio | 0.0006 | Nc1nc(O)nn1C=O +the geometric deviation of a TRISO particle from a perfect sphere | 0.4160 | Nc1nc(O)nn1C=O +eccentricity of a molecule | 0.9643 | Nc1nc(O)nn1C=O +first normalized principal moments ratio | 0.2647 | Nc1nc(O)nn1C=O +second normalized principal moments ratio | 0.7359 | Nc1nc(O)nn1C=O +RMS distance of the molecule's atoms from its center of mass | 2.0078 | Nc1nc(O)nn1C=O +spherocity index of a molecule | 0.0017 | Nc1nc(O)nn1C=O +unique canonical carbon rankings | 3.0000 | Nc1nc(O)nn1C=O +unique canonical hydrogen rankings | 3.0000 | Nc1nc(O)nn1C=O +unique canonical nitrogen rankings | 4.0000 | Nc1nc(O)nn1C=O +unique canonical oxygen rankings | 2.0000 | Nc1nc(O)nn1C=O +number of unique environments for phosphorus | 0.0000 | Nc1nc(O)nn1C=O +unique canonical sulfur rankings | 0.0000 | Nc1nc(O)nn1C=O +unique canonical fluorine rankings | 0.0000 | Nc1nc(O)nn1C=O +number of unique environments for chlorine | 0.0000 | Nc1nc(O)nn1C=O +unique canonical bromine rankings | 0.0000 | Nc1nc(O)nn1C=O +number of unique environments for iodine | 0.0000 | Nc1nc(O)nn1C=O +number of carboxyl groups | 0.0000 | Nc1nc(O)nn1C=O +number of CO groups | 1.0000 | Nc1nc(O)nn1C=O +ether group count | 0.0000 | Nc1nc(O)nn1C=O +number of alkanol groups | 1.0000 | Nc1nc(O)nn1C=O +thiol group count | 0.0000 | Nc1nc(O)nn1C=O +halogen group count | 0.0000 | Nc1nc(O)nn1C=O +amine group count | 1.0000 | Nc1nc(O)nn1C=O +number of amide groups | 1.0000 | Nc1nc(O)nn1C=O +number of ketone groups | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain carboxyl group | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain carbonyl group | 1.0000 | Nc1nc(O)nn1C=O +does the molecule contain ether group | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain alkanol group | 1.0000 | Nc1nc(O)nn1C=O +is thiol group present | 0.0000 | Nc1nc(O)nn1C=O +is halogen group present | 0.0000 | Nc1nc(O)nn1C=O +is amine group present | 1.0000 | Nc1nc(O)nn1C=O +does the molecule contain amide group | 1.0000 | Nc1nc(O)nn1C=O +does the molecule contain ketone group | 0.0000 | Nc1nc(O)nn1C=O +number of cyclopropane rings | 0.0000 | Nc1nc(O)nn1C=O +spiropentane rings count | 0.0000 | Nc1nc(O)nn1C=O +cyclobutane rings count | 0.0000 | Nc1nc(O)nn1C=O +cyclopentane rings count | 0.0000 | Nc1nc(O)nn1C=O +number of furan rings | 0.0000 | Nc1nc(O)nn1C=O +number of thiophene rings | 0.0000 | Nc1nc(O)nn1C=O +pyrrole rings count | 0.0000 | Nc1nc(O)nn1C=O +2h-pyrrole rings count | 0.0000 | Nc1nc(O)nn1C=O +3h-pyrrole rings count | 0.0000 | Nc1nc(O)nn1C=O +number of pyrazole rings | 0.0000 | Nc1nc(O)nn1C=O +number of 2h-imidazole rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1,2,3-triazole rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1,2,4-triazole rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1,2-dithiole rings | 0.0000 | Nc1nc(O)nn1C=O +1,3-dithiole rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 3h-1,2-oxathiole rings | 0.0000 | Nc1nc(O)nn1C=O +number of isoxazole rings | 0.0000 | Nc1nc(O)nn1C=O +oxazole rings count | 0.0000 | Nc1nc(O)nn1C=O +number of thiazole rings | 0.0000 | Nc1nc(O)nn1C=O +number of isothiazole rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1,2,3-oxadiazole rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1,2,4-oxadiazole rings | 0.0000 | Nc1nc(O)nn1C=O +1,2,5-oxadiazole rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 1,3,4-oxadiazole rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1,2,3,4-oxatriazole rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | Nc1nc(O)nn1C=O +3h-1,2,3-dioxazole rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 1,2,4-dioxazole rings | 0.0000 | Nc1nc(O)nn1C=O +1,3,2-dioxazole rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 1,3,4-dioxazole rings | 0.0000 | Nc1nc(O)nn1C=O +5h-1,2,5-oxathiazole rings count | 0.0000 | Nc1nc(O)nn1C=O +1,3-oxathiole rings count | 0.0000 | Nc1nc(O)nn1C=O +benzene rings count | 0.0000 | Nc1nc(O)nn1C=O +number of cyclohexane rings | 0.0000 | Nc1nc(O)nn1C=O +number of 2h-pyran rings | 0.0000 | Nc1nc(O)nn1C=O +4h-pyran rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 2h-pyran-2-one rings | 0.0000 | Nc1nc(O)nn1C=O +4h-pyran-4-one rings count | 0.0000 | Nc1nc(O)nn1C=O +1,2-dioxin rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 1,3-dioxin rings | 0.0000 | Nc1nc(O)nn1C=O +number of pyridine rings | 0.0000 | Nc1nc(O)nn1C=O +pyridazine rings count | 0.0000 | Nc1nc(O)nn1C=O +pyrimidine rings count | 0.0000 | Nc1nc(O)nn1C=O +number of pyrazine rings | 0.0000 | Nc1nc(O)nn1C=O +number of piperazine rings | 0.0000 | Nc1nc(O)nn1C=O +1,3,5-triazine rings count | 0.0000 | Nc1nc(O)nn1C=O +1,2,4-triazine rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 1,2,3-triazine rings | 0.0000 | Nc1nc(O)nn1C=O +number of 4h-1,2-oxazine rings | 0.0000 | Nc1nc(O)nn1C=O +number of 2h-1,3-oxazine rings | 0.0000 | Nc1nc(O)nn1C=O +number of 6h-1,3-oxazine rings | 0.0000 | Nc1nc(O)nn1C=O +number of 6h-1,2-oxazine rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1,4-oxazine rings | 0.0000 | Nc1nc(O)nn1C=O +2h-1,2-oxazine rings count | 0.0000 | Nc1nc(O)nn1C=O +4h-1,4-oxazine rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 1,2,5-oxathiazine rings | 0.0000 | Nc1nc(O)nn1C=O +1,2,6-oxathiazine rings count | 0.0000 | Nc1nc(O)nn1C=O +1,2,4-oxadiazine rings count | 0.0000 | Nc1nc(O)nn1C=O +1,3,5-oxadiazine rings count | 0.0000 | Nc1nc(O)nn1C=O +morpholine rings count | 0.0000 | Nc1nc(O)nn1C=O +number of azepine rings | 0.0000 | Nc1nc(O)nn1C=O +number of oxepin rings | 0.0000 | Nc1nc(O)nn1C=O +thiepin rings count | 0.0000 | Nc1nc(O)nn1C=O +4h-1,2-diazepine rings count | 0.0000 | Nc1nc(O)nn1C=O +indene rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 2h-indene rings | 0.0000 | Nc1nc(O)nn1C=O +benzofuran rings count | 0.0000 | Nc1nc(O)nn1C=O +number of isobenzofuran rings | 0.0000 | Nc1nc(O)nn1C=O +number of benzo-b-thiophene rings | 0.0000 | Nc1nc(O)nn1C=O +benzo-c-thiophene rings count | 0.0000 | Nc1nc(O)nn1C=O +indole rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 3h-indole rings | 0.0000 | Nc1nc(O)nn1C=O +1h-indole rings count | 0.0000 | Nc1nc(O)nn1C=O +number of cyclopenta-b-pyridine rings | 0.0000 | Nc1nc(O)nn1C=O +pyrano-3,4-b--pyrrole rings count | 0.0000 | Nc1nc(O)nn1C=O +number of indazole rings | 0.0000 | Nc1nc(O)nn1C=O +benzisoxazole rings count | 0.0000 | Nc1nc(O)nn1C=O +number of benzoxazole rings | 0.0000 | Nc1nc(O)nn1C=O +2,1-benzisoxazole rings count | 0.0000 | Nc1nc(O)nn1C=O +naphthalene rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Nc1nc(O)nn1C=O +octahydronaphthalene rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 2h-1-benzopyran rings | 0.0000 | Nc1nc(O)nn1C=O +2h-1-benzopyran-2-one rings count | 0.0000 | Nc1nc(O)nn1C=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1h-2-benzopyran-1-one rings | 0.0000 | Nc1nc(O)nn1C=O +3h-2-benzopyran-1-one rings count | 0.0000 | Nc1nc(O)nn1C=O +number of quinoline rings | 0.0000 | Nc1nc(O)nn1C=O +number of isoquinoline rings | 0.0000 | Nc1nc(O)nn1C=O +cinnoline rings count | 0.0000 | Nc1nc(O)nn1C=O +number of quinazoline rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1,8-napthyhridine rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1,7-napththyridine rings | 0.0000 | Nc1nc(O)nn1C=O +number of 1,5-napththridine rings | 0.0000 | Nc1nc(O)nn1C=O +1,6-napthyridine rings count | 0.0000 | Nc1nc(O)nn1C=O +2h-1,3-benzoxazine rings count | 0.0000 | Nc1nc(O)nn1C=O +2h-1,4-benzoxazine rings count | 0.0000 | Nc1nc(O)nn1C=O +1h-2,3-benzoxazine rings count | 0.0000 | Nc1nc(O)nn1C=O +4h-3,1-benzoxazine rings count | 0.0000 | Nc1nc(O)nn1C=O +2h-1,2-benzoxazine rings count | 0.0000 | Nc1nc(O)nn1C=O +4h-1,3-benzoxazine rings count | 0.0000 | Nc1nc(O)nn1C=O +number of anthracene rings | 0.0000 | Nc1nc(O)nn1C=O +number of phenanthrene rings | 0.0000 | Nc1nc(O)nn1C=O +phenalene rings count | 0.0000 | Nc1nc(O)nn1C=O +number of fluorene rings | 0.0000 | Nc1nc(O)nn1C=O +number of carbazole rings | 0.0000 | Nc1nc(O)nn1C=O +number of xanthene rings | 0.0000 | Nc1nc(O)nn1C=O +acridine rings count | 0.0000 | Nc1nc(O)nn1C=O +norpinane rings count | 0.0000 | Nc1nc(O)nn1C=O +7h-purine rings count | 0.0000 | Nc1nc(O)nn1C=O +number of steroid-ring-system rings | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain cyclopropane rin | 0.0000 | Nc1nc(O)nn1C=O +is spiropentane ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain cyclobutane rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain cyclopentane rin | 0.0000 | Nc1nc(O)nn1C=O +is furan ring present | 0.0000 | Nc1nc(O)nn1C=O +is thiophene ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain pyrrole rin | 0.0000 | Nc1nc(O)nn1C=O +is 2h-pyrrole ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 3h-pyrrole rin | 0.0000 | Nc1nc(O)nn1C=O +is pyrazole ring present | 0.0000 | Nc1nc(O)nn1C=O +is 2h-imidazole ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,2,3-triazole rin | 0.0000 | Nc1nc(O)nn1C=O +is 1,2,4-triazole ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,2-dithiole rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,3-dithiole rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Nc1nc(O)nn1C=O +is isoxazole ring present | 0.0000 | Nc1nc(O)nn1C=O +is oxazole ring present | 0.0000 | Nc1nc(O)nn1C=O +is thiazole ring present | 0.0000 | Nc1nc(O)nn1C=O +is isothiazole ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Nc1nc(O)nn1C=O +is 1,2,4-oxadiazole ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Nc1nc(O)nn1C=O +is 1,3,4-oxadiazole ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Nc1nc(O)nn1C=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Nc1nc(O)nn1C=O +is 1,3,4-dioxazole ring present | 0.0000 | Nc1nc(O)nn1C=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Nc1nc(O)nn1C=O +is 1,3-oxathiole ring present | 0.0000 | Nc1nc(O)nn1C=O +is benzene ring present | 0.0000 | Nc1nc(O)nn1C=O +is cyclohexane ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 2h-pyran rin | 0.0000 | Nc1nc(O)nn1C=O +is 4h-pyran ring present | 0.0000 | Nc1nc(O)nn1C=O +is 2h-pyran-2-one ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Nc1nc(O)nn1C=O +is 1,2-dioxin ring present | 0.0000 | Nc1nc(O)nn1C=O +is 1,3-dioxin ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain pyridine rin | 0.0000 | Nc1nc(O)nn1C=O +is pyridazine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain pyrimidine rin | 0.0000 | Nc1nc(O)nn1C=O +is pyrazine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain piperazine rin | 0.0000 | Nc1nc(O)nn1C=O +is 1,3,5-triazine ring present | 0.0000 | Nc1nc(O)nn1C=O +is 1,2,4-triazine ring present | 0.0000 | Nc1nc(O)nn1C=O +is 1,2,3-triazine ring present | 0.0000 | Nc1nc(O)nn1C=O +is 4h-1,2-oxazine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Nc1nc(O)nn1C=O +is 6h-1,2-oxazine ring present | 0.0000 | Nc1nc(O)nn1C=O +is 1,4-oxazine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Nc1nc(O)nn1C=O +is 4h-1,4-oxazine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Nc1nc(O)nn1C=O +is 1,2,6-oxathiazine ring present | 0.0000 | Nc1nc(O)nn1C=O +is 1,2,4-oxadiazine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain morpholine rin | 0.0000 | Nc1nc(O)nn1C=O +is azepine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain oxepin rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain thiepin rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain indene rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 2h-indene rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain benzofuran rin | 0.0000 | Nc1nc(O)nn1C=O +is isobenzofuran ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain benzo-c-thiophene rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain indole rin | 0.0000 | Nc1nc(O)nn1C=O +is 3h-indole ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1h-indole rin | 0.0000 | Nc1nc(O)nn1C=O +is cyclopenta-b-pyridine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain indazole rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain benzisoxazole rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain benzoxazole rin | 0.0000 | Nc1nc(O)nn1C=O +is 2,1-benzisoxazole ring present | 0.0000 | Nc1nc(O)nn1C=O +is naphthalene ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Nc1nc(O)nn1C=O +is octahydronaphthalene ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Nc1nc(O)nn1C=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | Nc1nc(O)nn1C=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Nc1nc(O)nn1C=O +is quinoline ring present | 0.0000 | Nc1nc(O)nn1C=O +is isoquinoline ring present | 0.0000 | Nc1nc(O)nn1C=O +is cinnoline ring present | 0.0000 | Nc1nc(O)nn1C=O +is quinazoline ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Nc1nc(O)nn1C=O +is 1,7-napththyridine ring present | 0.0000 | Nc1nc(O)nn1C=O +is 1,5-napththridine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Nc1nc(O)nn1C=O +is 1h-2,3-benzoxazine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Nc1nc(O)nn1C=O +is 4h-1,3-benzoxazine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain anthracene rin | 0.0000 | Nc1nc(O)nn1C=O +is phenanthrene ring present | 0.0000 | Nc1nc(O)nn1C=O +is phenalene ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain fluorene rin | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain carbazole rin | 0.0000 | Nc1nc(O)nn1C=O +is xanthene ring present | 0.0000 | Nc1nc(O)nn1C=O +is acridine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain norpinane rin | 0.0000 | Nc1nc(O)nn1C=O +is 7h-purine ring present | 0.0000 | Nc1nc(O)nn1C=O +does the molecule contain steroid-ring-system rin | 0.0000 | Nc1nc(O)nn1C=O +single bonds count | 45.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +double bonds count | 3.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +total number of triple bonds | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +quadruple bonds count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of quintuple bonds | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +total number of hextuple bonds | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +one and a half bonds count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +total number of two and a half bonds | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +total number of three and a half bonds | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +total number of four and a half bonds | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +total number of five and a half bonds | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of aromatic bonds | 16.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +ionic bonds count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +hydrogen bonds count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of three-center bonds | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +dative one-electron bonds count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +dative two-electron bonds count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +zero-order bonds count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of bonds | 64.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of rotable bonds | 10.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of valence electrons | 160.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +mass of a molecule | 0.1181 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +carbon atoms ratio | 0.4426 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +percent of hydrogen atoms | 0.4918 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +nitrogen atoms ratio | 0.0328 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +ratio of oxygen atoms | 0.0328 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +total number of carbon atoms | 27.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +total number of hydrogen atoms | 30.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +total number of nitrogen atoms | 2.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of oxygen atoms | 2.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +atoms count | 61.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of hydrogen bond acceptors | 3.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +hydrogen bond donors count | 2.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1st principal moments ratio | 0.0134 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +second principal moments ratio (PMI) | 0.0054 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +third PMI | 0.0063 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +the deviation of a surface or object from a perfect sphere | 0.6613 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +eccentricity | 0.8690 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +first NPR | 0.4949 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +second NPR | 0.8576 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +root-mean-square distance of the atoms from its center of mass | 3.8059 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +spherocity index | 0.5651 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +unique canonical carbon rankings | 25.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +unique canonical hydrogen rankings | 17.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +unique canonical nitrogen rankings | 2.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of unique environments for oxygen | 2.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of unique environments for phosphorus | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +unique canonical sulfur rankings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of unique environments for fluorine | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of unique environments for chlorine | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of unique environments for bromine | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of unique environments for iodine | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of CHO2 groups | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of carbonyl groups | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +ether group count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of alkanol groups | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +thiol group count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +halogen group count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +amine group count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +amide group count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +ketone group count | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is carboxyl group present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is carbonyl group present | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is ether group present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is alkanol group present | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is thiol group present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is halogen group present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain amine group | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain amide group | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain ketone group | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of cyclopropane rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +spiropentane rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of cyclobutane rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of cyclopentane rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of furan rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +thiophene rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +pyrrole rings count | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 2h-pyrrole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +3h-pyrrole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of pyrazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 2h-imidazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,2,3-triazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,2,4-triazole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,2-dithiole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,3-dithiole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 3h-1,2-oxathiole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +isoxazole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of oxazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of thiazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +isothiazole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,2,3-oxadiazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,2,4-oxadiazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,2,5-oxadiazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,3,4-oxadiazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,2,3,4-oxatriazole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,2,3,5-oxatriazole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,2,4-dioxazole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,3,2-dioxazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,3,4-dioxazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +5h-1,2,5-oxathiazole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,3-oxathiole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of benzene rings | 2.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +cyclohexane rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 2h-pyran rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +4h-pyran rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +2h-pyran-2-one rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +4h-pyran-4-one rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,2-dioxin rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,3-dioxin rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +pyridine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +pyridazine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +pyrimidine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of pyrazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +piperazine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,3,5-triazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,2,4-triazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,2,3-triazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +4h-1,2-oxazine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 2h-1,3-oxazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 6h-1,3-oxazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 6h-1,2-oxazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,4-oxazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 2h-1,2-oxazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 4h-1,4-oxazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,2,5-oxathiazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,2,6-oxathiazine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,2,4-oxadiazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,3,5-oxadiazine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of morpholine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +azepine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of oxepin rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of thiepin rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +4h-1,2-diazepine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of indene rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +2h-indene rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of benzofuran rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of isobenzofuran rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of benzo-b-thiophene rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +benzo-c-thiophene rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of indole rings | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +3h-indole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1h-indole rings | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of cyclopenta-b-pyridine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +indazole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +benzisoxazole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +benzoxazole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 2,1-benzisoxazole rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +naphthalene rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of octahydronaphthalene rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +2h-1-benzopyran rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +2h-1-benzopyran-2-one rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +3h-2-benzopyran-1-one rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +quinoline rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of isoquinoline rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of cinnoline rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +quinazoline rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,8-napthyhridine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1,7-napththyridine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,5-napththridine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +1,6-napthyridine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 2h-1,3-benzoxazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 2h-1,4-benzoxazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 1h-2,3-benzoxazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of 4h-3,1-benzoxazine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +2h-1,2-benzoxazine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +4h-1,3-benzoxazine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of anthracene rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of phenanthrene rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +phenalene rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +fluorene rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +carbazole rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of xanthene rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of acridine rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +norpinane rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +7h-purine rings count | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +number of steroid-ring-system rings | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is cyclopropane ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain spiropentane rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain cyclobutane rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is cyclopentane ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is furan ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain thiophene rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain pyrrole rin | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 2h-pyrrole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 3h-pyrrole rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain pyrazole rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 2h-imidazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,2,3-triazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,2-dithiole rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,3-dithiole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain isoxazole rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is oxazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is thiazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain isothiazole rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,2,3-oxadiazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,2,5-oxadiazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,3,4-oxadiazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,2,4-dioxazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,3,4-dioxazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,3-oxathiole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is benzene ring present | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain cyclohexane rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 2h-pyran rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 4h-pyran ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 2h-pyran-2-one ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 4h-pyran-4-one ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,2-dioxin ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,3-dioxin ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is pyridine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain pyridazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is pyrimidine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain pyrazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is piperazine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,4-oxazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 2h-1,2-oxazine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 4h-1,4-oxazine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,2,6-oxathiazine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,2,4-oxadiazine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain morpholine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain azepine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain oxepin rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain thiepin rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 4h-1,2-diazepine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is indene ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 2h-indene ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is benzofuran ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is isobenzofuran ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is indole ring present | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 3h-indole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1h-indole ring present | 1.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is cyclopenta-b-pyridine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain indazole rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is benzisoxazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain benzoxazole rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 2,1-benzisoxazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain naphthalene rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is octahydronaphthalene ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is quinoline ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain isoquinoline rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain cinnoline rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is quinazoline ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,7-napththyridine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 1,5-napththridine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1,6-napthyridine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 2h-1,4-benzoxazine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 1h-2,3-benzoxazine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is 4h-3,1-benzoxazine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is anthracene ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain phenanthrene rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain phenalene rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is fluorene ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is carbazole ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is xanthene ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is acridine ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is norpinane ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +does the molecule contain 7h-purine rin | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +is steroid-ring-system ring present | 0.0000 | CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O +total number of single bonds | 12.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of double bonds | 3.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +total number of triple bonds | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +total number of quadruple bonds | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of quintuple bonds | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of hextuple bonds | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +one and a half bonds count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of two and a half bonds | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +total number of three and a half bonds | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +four and a half bonds count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +five and a half bonds count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of aromatic bonds | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of ionic bonds | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +hydrogen bonds count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +three-center bonds count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +total number of dative one-electron bonds | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of dative two-electron bonds | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of zero-order bonds | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +bonds count | 15.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +rotable bonds count | 3.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +total number of valence electrons | 62.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +molecular mass | 0.0454 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +percent of carbon atoms | 0.1250 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +percent of hydrogen atoms | 0.3125 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +nitrogen atoms ratio | 0.3125 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +ratio of oxygen atoms | 0.2500 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +total number of carbon atoms | 2.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +total number of hydrogen atoms | 5.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +total number of nitrogen atoms | 5.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +total number of oxygen atoms | 4.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +total number of atoms | 16.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +total number of hydrogen bond acceptors | 4.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of hydrogen bond donors | 1.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1st principal moments ratio | 0.0011 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +2nd principal moments ratio | 0.0010 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +third principal moments ratio | 0.0010 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +the deviation of a surface or object from a perfect sphere | 0.5087 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +eccentricity of a molecule | 0.9635 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +first NPR | 0.2676 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +second normalized principal moments ratio | 0.9686 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +root-mean-square distance of the atoms from its center of mass | 2.3309 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +spherocity index | 0.4052 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +unique canonical carbon rankings | 2.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +unique canonical hydrogen rankings | 2.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +unique canonical nitrogen rankings | 5.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +unique canonical oxygen rankings | 4.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +unique canonical phosphorus rankings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of unique environments for sulfur | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +unique canonical fluorine rankings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +unique canonical chlorine rankings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of unique environments for bromine | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of unique environments for iodine | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of CHO2 groups | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of carbonyl groups | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of C4H10O groups | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +alkanol group count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of thiol groups | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of halogen groups | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +amine group count | 1.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of amide groups | 1.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +ketone group count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain carboxyl group | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain carbonyl group | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain ether group | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain alkanol group | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain thiol group | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain halogen group | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is amine group present | 1.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is amide group present | 1.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is ketone group present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of cyclopropane rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of spiropentane rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +cyclobutane rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +cyclopentane rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +furan rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of thiophene rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +pyrrole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +2h-pyrrole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 3h-pyrrole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of pyrazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +2h-imidazole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,2,3-triazole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1,2,4-triazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,2-dithiole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,3-dithiole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 3h-1,2-oxathiole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +isoxazole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of oxazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +thiazole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +isothiazole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1,2,3-oxadiazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,2,4-oxadiazole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1,2,5-oxadiazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,3,4-oxadiazole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1,2,3,4-oxatriazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,2,3,5-oxatriazole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +3h-1,2,3-dioxazole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1,2,4-dioxazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1,3,2-dioxazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1,3,4-dioxazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +5h-1,2,5-oxathiazole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,3-oxathiole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of benzene rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +cyclohexane rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +2h-pyran rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +4h-pyran rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 2h-pyran-2-one rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 4h-pyran-4-one rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1,2-dioxin rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,3-dioxin rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of pyridine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of pyridazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of pyrimidine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of pyrazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +piperazine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,3,5-triazine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,2,4-triazine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1,2,3-triazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 4h-1,2-oxazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 2h-1,3-oxazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 6h-1,3-oxazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 6h-1,2-oxazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1,4-oxazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +2h-1,2-oxazine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 4h-1,4-oxazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,2,5-oxathiazine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,2,6-oxathiazine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,2,4-oxadiazine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,3,5-oxadiazine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +morpholine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of azepine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +oxepin rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +thiepin rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 4h-1,2-diazepine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of indene rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 2h-indene rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of benzofuran rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of isobenzofuran rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of benzo-b-thiophene rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of benzo-c-thiophene rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of indole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 3h-indole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1h-indole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of cyclopenta-b-pyridine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +pyrano-3,4-b--pyrrole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of indazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of benzisoxazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of benzoxazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 2,1-benzisoxazole rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of naphthalene rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of octahydronaphthalene rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +2h-1-benzopyran rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 2h-1-benzopyran-2-one rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 4h-1-benzopyran-4-one rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1h-2-benzopyran-1-one rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 3h-2-benzopyran-1-one rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of quinoline rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of isoquinoline rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of cinnoline rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +quinazoline rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,8-napthyhridine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,7-napththyridine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1,5-napththridine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 1,6-napthyridine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 2h-1,3-benzoxazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +2h-1,4-benzoxazine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +1h-2,3-benzoxazine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +4h-3,1-benzoxazine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 2h-1,2-benzoxazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 4h-1,3-benzoxazine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +anthracene rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of phenanthrene rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of phenalene rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +fluorene rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +carbazole rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of xanthene rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +acridine rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of norpinane rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of 7h-purine rings | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +steroid-ring-system rings count | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is cyclopropane ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is spiropentane ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is cyclobutane ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is cyclopentane ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is furan ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is thiophene ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain pyrrole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 2h-pyrrole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 3h-pyrrole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is pyrazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 2h-imidazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,2,3-triazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,2,4-triazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,2-dithiole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,3-dithiole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 3h-1,2-oxathiole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain isoxazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is oxazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain thiazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain isothiazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,2,4-oxadiazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,2,5-oxadiazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,3,4-oxadiazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,2,3,4-oxatriazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,2,3,5-oxatriazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,2,4-dioxazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,3,2-dioxazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,3,4-dioxazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,3-oxathiole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is benzene ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is cyclohexane ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 2h-pyran ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 4h-pyran rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,2-dioxin ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,3-dioxin rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is pyridine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is pyridazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain pyrimidine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain pyrazine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is piperazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,3,5-triazine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,2,4-triazine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,2,3-triazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 4h-1,2-oxazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 2h-1,3-oxazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 6h-1,3-oxazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,4-oxazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 4h-1,4-oxazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,2,6-oxathiazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,3,5-oxadiazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain morpholine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is azepine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain oxepin rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain thiepin rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 4h-1,2-diazepine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain indene rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 2h-indene rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is benzofuran ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain isobenzofuran rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain benzo-b-thiophene rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is benzo-c-thiophene ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain indole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 3h-indole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1h-indole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain indazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is benzisoxazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain benzoxazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is naphthalene ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain octahydronaphthalene rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 2h-1-benzopyran ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1h-2-benzopyran-1-one ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain quinoline rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain isoquinoline rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain cinnoline rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is quinazoline ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,7-napththyridine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1,5-napththridine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 1,6-napthyridine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 2h-1,3-benzoxazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 1h-2,3-benzoxazine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is anthracene ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is phenanthrene ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain phenalene rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain fluorene rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is carbazole ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain xanthene rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain acridine rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is norpinane ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +is 7h-purine ring present | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +does the molecule contain steroid-ring-system rin | 0.0000 | CN(/C(N)=N/[N+](=O)[O-])[N+](=O)[O-] +number of single bonds | 20.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of double bonds | 2.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +total number of triple bonds | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +total number of quadruple bonds | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +quintuple bonds count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +hextuple bonds count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +total number of one and a half bonds | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +total number of two and a half bonds | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +three and a half bonds count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +total number of four and a half bonds | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of five and a half bonds | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +aromatic bonds count | 10.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +total number of ionic bonds | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of hydrogen bonds | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +three-center bonds count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +dative one-electron bonds count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +dative two-electron bonds count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +zero-order bonds count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of bonds | 32.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +rotable bonds count | 6.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +total number of valence electrons | 100.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +mass of a molecule | 0.0747 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +percent of carbon atoms | 0.3548 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +hydrogen atoms ratio | 0.3871 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +nitrogen atoms ratio | 0.1290 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +ratio of oxygen atoms | 0.1290 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +total number of carbon atoms | 11.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of hydrogen atoms | 12.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +total number of nitrogen atoms | 4.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of oxygen atoms | 4.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +total number of atoms | 31.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +hydrogen bond acceptors count | 6.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +total number of hydrogen bond donors | 1.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +first PMI | 0.0021 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +second principal moments ratio (PMI) | 0.0050 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +third principal moments ratio | 0.0051 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +the deviation of a surface or object from a perfect sphere | 0.4384 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +eccentricity of a molecule | 0.9954 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +1st normalized principal moments ratio | 0.0959 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +2nd normalized principal moments ratio | 0.9835 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +radius of gyration of a molecule | 4.0328 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +spherocity index of a molecule | 0.1839 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +unique canonical carbon rankings | 11.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of unique environments for hydrogen | 9.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of unique environments for nitrogen | 4.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +unique canonical oxygen rankings | 4.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of unique environments for phosphorus | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +unique canonical sulfur rankings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +unique canonical fluorine rankings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +unique canonical chlorine rankings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +unique canonical bromine rankings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of unique environments for iodine | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of carboxyl groups | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of CO groups | 1.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +ether group count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of alkanol groups | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of HSR groups | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +halogen group count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +amine group count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of amide groups | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of ketone groups | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is carboxyl group present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain carbonyl group | 1.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is ether group present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is alkanol group present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is thiol group present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain halogen group | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain amine group | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is amide group present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is ketone group present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +cyclopropane rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of spiropentane rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of cyclobutane rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +cyclopentane rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +furan rings count | 1.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of thiophene rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +pyrrole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +2h-pyrrole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 3h-pyrrole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of pyrazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 2h-imidazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2,3-triazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2,4-triazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2-dithiole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,3-dithiole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +3h-1,2-oxathiole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +isoxazole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +oxazole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +thiazole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +isothiazole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2,3-oxadiazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2,4-oxadiazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +1,2,5-oxadiazole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,3,4-oxadiazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2,4-dioxazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,3,2-dioxazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,3,4-dioxazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,3-oxathiole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of benzene rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +cyclohexane rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 2h-pyran rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +4h-pyran rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +2h-pyran-2-one rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +4h-pyran-4-one rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2-dioxin rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +1,3-dioxin rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +pyridine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +pyridazine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +pyrimidine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +pyrazine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of piperazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +1,3,5-triazine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +1,2,4-triazine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2,3-triazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +4h-1,2-oxazine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 2h-1,3-oxazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 6h-1,3-oxazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 6h-1,2-oxazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +1,4-oxazine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 2h-1,2-oxazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 4h-1,4-oxazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2,6-oxathiazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,2,4-oxadiazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +1,3,5-oxadiazine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of morpholine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of azepine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of oxepin rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of thiepin rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 4h-1,2-diazepine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of indene rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +2h-indene rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of benzofuran rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +isobenzofuran rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +benzo-b-thiophene rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of benzo-c-thiophene rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of indole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +3h-indole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +1h-indole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +cyclopenta-b-pyridine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +indazole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of benzisoxazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +benzoxazole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +2,1-benzisoxazole rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of naphthalene rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of octahydronaphthalene rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +2h-1-benzopyran rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +4h-1-benzopyran-4-one rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +3h-2-benzopyran-1-one rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +quinoline rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of isoquinoline rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +cinnoline rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of quinazoline rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,8-napthyhridine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,7-napththyridine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +1,5-napththridine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1,6-napthyridine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +2h-1,4-benzoxazine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +2h-1,2-benzoxazine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +anthracene rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of phenanthrene rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of phenalene rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +fluorene rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of carbazole rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +xanthene rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +acridine rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of norpinane rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +number of 7h-purine rings | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +steroid-ring-system rings count | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is cyclopropane ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is spiropentane ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain cyclobutane rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain cyclopentane rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is furan ring present | 1.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is thiophene ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain pyrrole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 2h-pyrrole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain pyrazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 2h-imidazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,2,4-triazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is isoxazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is oxazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is thiazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is isothiazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,2,4-oxadiazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,2,4-dioxazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is benzene ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain cyclohexane rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 2h-pyran ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 4h-pyran ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 2h-pyran-2-one ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,2-dioxin ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,3-dioxin ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is pyridine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is pyridazine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is pyrimidine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain pyrazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain piperazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,3,5-triazine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,2,3-triazine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 6h-1,3-oxazine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,4-oxazine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 2h-1,2-oxazine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 4h-1,4-oxazine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,2,5-oxathiazine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,3,5-oxadiazine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is morpholine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain azepine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is oxepin ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is thiepin ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 4h-1,2-diazepine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain indene rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 2h-indene rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is benzofuran ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is isobenzofuran ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is benzo-b-thiophene ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is benzo-c-thiophene ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is indole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 3h-indole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1h-indole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is cyclopenta-b-pyridine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is indazole ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain benzisoxazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain benzoxazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is naphthalene ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is octahydronaphthalene ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain quinoline rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is isoquinoline ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain cinnoline rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain quinazoline rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,8-napthyhridine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 1,6-napthyridine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is anthracene ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is phenanthrene ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain phenalene rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is fluorene ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain carbazole rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is xanthene ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain acridine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain norpinane rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +does the molecule contain 7h-purine rin | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +is steroid-ring-system ring present | 0.0000 | CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1 +single bonds count | 42.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +double bonds count | 4.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +total number of triple bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of quadruple bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +total number of quintuple bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of hextuple bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +total number of one and a half bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +total number of two and a half bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +total number of three and a half bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +total number of four and a half bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +total number of five and a half bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of aromatic bonds | 11.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of ionic bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +hydrogen bonds count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +three-center bonds count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +total number of dative one-electron bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of dative two-electron bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of zero-order bonds | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of bonds | 57.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +total number of rotable bonds | 9.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +valence electrons count | 164.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +molecular weight | 0.1268 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +ratio of carbon atoms | 0.3818 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +hydrogen atoms ratio | 0.4364 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +nitrogen atoms ratio | 0.0727 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +ratio of oxygen atoms | 0.0909 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of carbon atoms | 21.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +total number of hydrogen atoms | 24.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +nitrogen atoms count | 4.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +oxygen atoms count | 5.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +atoms count | 55.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of hydrogen bond acceptors | 7.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of hydrogen bond donors | 2.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1st principal moments ratio | 0.0176 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +2nd principal moments ratio | 0.0062 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +third principal moments ratio | 0.0090 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.6999 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +eccentricity | 0.8905 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +first normalized principal moments ratio | 0.4549 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +second NPR | 0.6836 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +RMS distance of the molecule's atoms from its center of mass | 4.1874 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +closeness to a perfect sphere | 0.2482 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of unique environments for carbon | 18.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of unique environments for hydrogen | 12.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +unique canonical nitrogen rankings | 4.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of unique environments for oxygen | 5.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of unique environments for phosphorus | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +unique canonical sulfur rankings | 1.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of unique environments for fluorine | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +unique canonical chlorine rankings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +unique canonical bromine rankings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of unique environments for iodine | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +carboxyl group count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of carbonyl groups | 4.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of C4H10O groups | 1.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +alkanol group count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of thiol groups | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of halogen groups | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +amine group count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +amide group count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of ketone groups | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain carboxyl group | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain carbonyl group | 1.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is ether group present | 1.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain alkanol group | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is thiol group present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain halogen group | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is amine group present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is amide group present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is ketone group present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of cyclopropane rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +spiropentane rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +cyclobutane rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +cyclopentane rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of furan rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of thiophene rings | 1.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +pyrrole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +2h-pyrrole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +3h-pyrrole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of pyrazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 2h-imidazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,2,3-triazole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,2,4-triazole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,2-dithiole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,3-dithiole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +3h-1,2-oxathiole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of isoxazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +oxazole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +thiazole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of isothiazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,2,4-oxadiazole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,2,5-oxadiazole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,3-oxathiole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +benzene rings count | 1.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of cyclohexane rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +2h-pyran rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +4h-pyran rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +2h-pyran-2-one rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +4h-pyran-4-one rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,2-dioxin rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,3-dioxin rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of pyridine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +pyridazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +pyrimidine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of pyrazine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +piperazine rings count | 1.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,3,5-triazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,2,4-triazine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,2,3-triazine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +4h-1,2-oxazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +2h-1,3-oxazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +6h-1,3-oxazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,4-oxazine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,2,5-oxathiazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,2,4-oxadiazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of morpholine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of azepine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of oxepin rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of thiepin rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +4h-1,2-diazepine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +indene rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +2h-indene rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of benzofuran rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of isobenzofuran rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +benzo-b-thiophene rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of benzo-c-thiophene rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +indole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 3h-indole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1h-indole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of indazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +benzisoxazole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of benzoxazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +naphthalene rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +octahydronaphthalene rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +2h-1-benzopyran rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of quinoline rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +isoquinoline rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of cinnoline rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +quinazoline rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,8-napthyhridine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 1,7-napththyridine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,5-napththridine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1,6-napthyridine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +2h-1,4-benzoxazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +anthracene rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +phenanthrene rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +phenalene rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +fluorene rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +carbazole rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of xanthene rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +acridine rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of norpinane rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +number of 7h-purine rings | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +steroid-ring-system rings count | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is cyclopropane ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain spiropentane rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is cyclobutane ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain cyclopentane rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain furan rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is thiophene ring present | 1.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is pyrrole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is pyrazole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,2,4-triazole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is isoxazole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain oxazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is thiazole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain isothiazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain benzene rin | 1.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is cyclohexane ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 2h-pyran ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 2h-pyran-2-one ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 4h-pyran-4-one ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,3-dioxin ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is pyridine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain pyridazine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is pyrimidine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain pyrazine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain piperazine rin | 1.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,3,5-triazine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,2,3-triazine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain morpholine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain azepine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is oxepin ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is thiepin ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is indene ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 2h-indene ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain benzofuran rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is indole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 3h-indole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1h-indole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain indazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is benzisoxazole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain benzoxazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is naphthalene ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain quinoline rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain isoquinoline rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is cinnoline ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain quinazoline rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,8-napthyhridine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,5-napththridine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1,6-napthyridine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is anthracene ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is phenanthrene ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is phenalene ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is fluorene ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is carbazole ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain xanthene rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +does the molecule contain acridine rin | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is norpinane ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is 7h-purine ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +is steroid-ring-system ring present | 0.0000 | COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 +total number of single bonds | 27.0000 | CC(C)C(C)C1(C)CC1 +double bonds count | 0.0000 | CC(C)C(C)C1(C)CC1 +triple bonds count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of quadruple bonds | 0.0000 | CC(C)C(C)C1(C)CC1 +number of quintuple bonds | 0.0000 | CC(C)C(C)C1(C)CC1 +hextuple bonds count | 0.0000 | CC(C)C(C)C1(C)CC1 +one and a half bonds count | 0.0000 | CC(C)C(C)C1(C)CC1 +two and a half bonds count | 0.0000 | CC(C)C(C)C1(C)CC1 +total number of three and a half bonds | 0.0000 | CC(C)C(C)C1(C)CC1 +number of four and a half bonds | 0.0000 | CC(C)C(C)C1(C)CC1 +number of five and a half bonds | 0.0000 | CC(C)C(C)C1(C)CC1 +total number of aromatic bonds | 0.0000 | CC(C)C(C)C1(C)CC1 +total number of ionic bonds | 0.0000 | CC(C)C(C)C1(C)CC1 +total number of hydrogen bonds | 0.0000 | CC(C)C(C)C1(C)CC1 +total number of three-center bonds | 0.0000 | CC(C)C(C)C1(C)CC1 +dative one-electron bonds count | 0.0000 | CC(C)C(C)C1(C)CC1 +total number of dative two-electron bonds | 0.0000 | CC(C)C(C)C1(C)CC1 +number of zero-order bonds | 0.0000 | CC(C)C(C)C1(C)CC1 +number of bonds | 27.0000 | CC(C)C(C)C1(C)CC1 +number of rotable bonds | 6.0000 | CC(C)C(C)C1(C)CC1 +number of valence electrons | 54.0000 | CC(C)C(C)C1(C)CC1 +molecular weight | 0.0348 | CC(C)C(C)C1(C)CC1 +carbon atoms ratio | 0.3333 | CC(C)C(C)C1(C)CC1 +percent of hydrogen atoms | 0.6667 | CC(C)C(C)C1(C)CC1 +nitrogen atoms ratio | 0.0000 | CC(C)C(C)C1(C)CC1 +oxygen atoms ratio | 0.0000 | CC(C)C(C)C1(C)CC1 +total number of carbon atoms | 9.0000 | CC(C)C(C)C1(C)CC1 +total number of hydrogen atoms | 18.0000 | CC(C)C(C)C1(C)CC1 +nitrogen atoms count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of oxygen atoms | 0.0000 | CC(C)C(C)C1(C)CC1 +total number of atoms | 27.0000 | CC(C)C(C)C1(C)CC1 +hydrogen bond acceptors count | 0.0000 | CC(C)C(C)C1(C)CC1 +hydrogen bond donors count | 0.0000 | CC(C)C(C)C1(C)CC1 +first principal moments ratio | 0.0011 | CC(C)C(C)C1(C)CC1 +second principal moments ratio (PMI) | 0.0006 | CC(C)C(C)C1(C)CC1 +third principal moments ratio | 0.0006 | CC(C)C(C)C1(C)CC1 +the deviation of a surface or object from a perfect sphere | 0.2026 | CC(C)C(C)C1(C)CC1 +eccentricity | 0.8999 | CC(C)C(C)C1(C)CC1 +1st normalized principal moments ratio | 0.4361 | CC(C)C(C)C1(C)CC1 +2nd normalized principal moments ratio | 0.9302 | CC(C)C(C)C1(C)CC1 +radius of gyration of a molecule | 2.1428 | CC(C)C(C)C1(C)CC1 +spherocity index of a molecule | 0.5768 | CC(C)C(C)C1(C)CC1 +unique canonical carbon rankings | 7.0000 | CC(C)C(C)C1(C)CC1 +unique canonical hydrogen rankings | 6.0000 | CC(C)C(C)C1(C)CC1 +number of unique environments for nitrogen | 0.0000 | CC(C)C(C)C1(C)CC1 +number of unique environments for oxygen | 0.0000 | CC(C)C(C)C1(C)CC1 +unique canonical phosphorus rankings | 0.0000 | CC(C)C(C)C1(C)CC1 +unique canonical sulfur rankings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of unique environments for fluorine | 0.0000 | CC(C)C(C)C1(C)CC1 +unique canonical chlorine rankings | 0.0000 | CC(C)C(C)C1(C)CC1 +unique canonical bromine rankings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of unique environments for iodine | 0.0000 | CC(C)C(C)C1(C)CC1 +carboxyl group count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of carbonyl groups | 0.0000 | CC(C)C(C)C1(C)CC1 +number of C4H10O groups | 0.0000 | CC(C)C(C)C1(C)CC1 +number of alkanol groups | 0.0000 | CC(C)C(C)C1(C)CC1 +number of HSR groups | 0.0000 | CC(C)C(C)C1(C)CC1 +number of halogen groups | 0.0000 | CC(C)C(C)C1(C)CC1 +number of amine groups | 0.0000 | CC(C)C(C)C1(C)CC1 +amide group count | 0.0000 | CC(C)C(C)C1(C)CC1 +ketone group count | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain carboxyl group | 0.0000 | CC(C)C(C)C1(C)CC1 +is carbonyl group present | 0.0000 | CC(C)C(C)C1(C)CC1 +is ether group present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain alkanol group | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain thiol group | 0.0000 | CC(C)C(C)C1(C)CC1 +is halogen group present | 0.0000 | CC(C)C(C)C1(C)CC1 +is amine group present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain amide group | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain ketone group | 0.0000 | CC(C)C(C)C1(C)CC1 +number of cyclopropane rings | 1.0000 | CC(C)C(C)C1(C)CC1 +number of spiropentane rings | 0.0000 | CC(C)C(C)C1(C)CC1 +cyclobutane rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +cyclopentane rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of furan rings | 0.0000 | CC(C)C(C)C1(C)CC1 +thiophene rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +pyrrole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 2h-pyrrole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +3h-pyrrole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +pyrazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +2h-imidazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,2,3-triazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +1,2,4-triazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,2-dithiole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,3-dithiole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 3h-1,2-oxathiole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of isoxazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of oxazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of thiazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of isothiazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +1,2,3-oxadiazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +1,2,4-oxadiazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +1,2,5-oxadiazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +1,3,4-oxadiazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +1,2,3,4-oxatriazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,2,4-dioxazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,3,2-dioxazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,3,4-dioxazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,3-oxathiole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +benzene rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +cyclohexane rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +2h-pyran rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +4h-pyran rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +2h-pyran-2-one rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +4h-pyran-4-one rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +1,2-dioxin rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +1,3-dioxin rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +pyridine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +pyridazine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of pyrimidine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +pyrazine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +piperazine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,3,5-triazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,2,4-triazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,2,3-triazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 4h-1,2-oxazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 2h-1,3-oxazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +6h-1,3-oxazine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 6h-1,2-oxazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,4-oxazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +2h-1,2-oxazine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 4h-1,4-oxazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +1,2,6-oxathiazine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,2,4-oxadiazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +morpholine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +azepine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of oxepin rings | 0.0000 | CC(C)C(C)C1(C)CC1 +thiepin rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 4h-1,2-diazepine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of indene rings | 0.0000 | CC(C)C(C)C1(C)CC1 +2h-indene rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +benzofuran rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of isobenzofuran rings | 0.0000 | CC(C)C(C)C1(C)CC1 +benzo-b-thiophene rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +benzo-c-thiophene rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +indole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 3h-indole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1h-indole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of indazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of benzisoxazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +benzoxazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +2,1-benzisoxazole rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of naphthalene rings | 0.0000 | CC(C)C(C)C1(C)CC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of octahydronaphthalene rings | 0.0000 | CC(C)C(C)C1(C)CC1 +2h-1-benzopyran rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC(C)C(C)C1(C)CC1 +3h-2-benzopyran-1-one rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +quinoline rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +isoquinoline rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of cinnoline rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of quinazoline rings | 0.0000 | CC(C)C(C)C1(C)CC1 +1,8-napthyhridine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +1,7-napththyridine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,5-napththridine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 1,6-napthyridine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +2h-1,4-benzoxazine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +1h-2,3-benzoxazine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +4h-3,1-benzoxazine rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of anthracene rings | 0.0000 | CC(C)C(C)C1(C)CC1 +phenanthrene rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +phenalene rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +fluorene rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of carbazole rings | 0.0000 | CC(C)C(C)C1(C)CC1 +xanthene rings count | 0.0000 | CC(C)C(C)C1(C)CC1 +number of acridine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of norpinane rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of 7h-purine rings | 0.0000 | CC(C)C(C)C1(C)CC1 +number of steroid-ring-system rings | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain cyclopropane rin | 1.0000 | CC(C)C(C)C1(C)CC1 +is spiropentane ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is cyclobutane ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain cyclopentane rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain furan rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain thiophene rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is pyrrole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 2h-pyrrole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 3h-pyrrole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain pyrazole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 2h-imidazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,2,4-triazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,2-dithiole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 3h-1,2-oxathiole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain isoxazole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain oxazole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is thiazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain isothiazole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,2,4-oxadiazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,3,2-dioxazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,3,4-dioxazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is benzene ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is cyclohexane ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 2h-pyran ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 4h-pyran rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 2h-pyran-2-one ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 4h-pyran-4-one ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is pyridine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain pyridazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is pyrimidine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain pyrazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain piperazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,2,3-triazine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 2h-1,3-oxazine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 6h-1,3-oxazine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,4-oxazine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 4h-1,4-oxazine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,3,5-oxadiazine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is morpholine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain azepine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is oxepin ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain thiepin rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is indene ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 2h-indene rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is benzofuran ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain isobenzofuran rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain indole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 3h-indole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1h-indole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain indazole rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is benzisoxazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is benzoxazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 2,1-benzisoxazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain naphthalene rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is octahydronaphthalene ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is quinoline ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is isoquinoline ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is cinnoline ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is quinazoline ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,5-napththridine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 1,6-napthyridine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain anthracene rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is phenanthrene ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is phenalene ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain fluorene rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is carbazole ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +is xanthene ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain acridine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +is norpinane ring present | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain 7h-purine rin | 0.0000 | CC(C)C(C)C1(C)CC1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC(C)C(C)C1(C)CC1 +number of single bonds | 36.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of double bonds | 3.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +total number of triple bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +total number of quadruple bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of quintuple bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +hextuple bonds count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +total number of one and a half bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of two and a half bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +three and a half bonds count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +four and a half bonds count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of five and a half bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of aromatic bonds | 17.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +total number of ionic bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of hydrogen bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +total number of three-center bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of dative one-electron bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of dative two-electron bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +total number of zero-order bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +total number of bonds | 56.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of rotable bonds | 9.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of valence electrons | 164.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +mass of a molecule | 0.1334 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +ratio of carbon atoms | 0.4151 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +percent of hydrogen atoms | 0.3962 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +percent of nitrogen atoms | 0.0943 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +oxygen atoms ratio | 0.0566 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +total number of carbon atoms | 22.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of hydrogen atoms | 21.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +total number of nitrogen atoms | 5.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of oxygen atoms | 3.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +atoms count | 53.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of hydrogen bond acceptors | 8.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +total number of hydrogen bond donors | 1.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +1st principal moments ratio | 0.0158 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +2nd principal moments ratio | 0.0107 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +2nd principal moments ratio (PMI) | 0.0120 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.2845 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +eccentricity of a molecule | 0.9529 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +first NPR | 0.3034 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +second normalized principal moments ratio | 0.8821 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +RMS distance of the molecule's atoms from its center of mass | 4.7768 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +spherocity index | 0.3109 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +unique canonical carbon rankings | 18.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +unique canonical hydrogen rankings | 11.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +unique canonical nitrogen rankings | 5.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of unique environments for oxygen | 3.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of unique environments for phosphorus | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of unique environments for sulfur | 2.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of unique environments for fluorine | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +unique canonical chlorine rankings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of unique environments for bromine | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +unique canonical iodine rankings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of CHO2 groups | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of carbonyl groups | 3.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of ether groups | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of alkanol groups | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +thiol group count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of halogen groups | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of amine groups | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +amide group count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of ketone groups | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain carboxyl group | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain carbonyl group | 1.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is ether group present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain alkanol group | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain thiol group | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain halogen group | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain amine group | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain amide group | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is ketone group present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of cyclopropane rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of spiropentane rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +cyclobutane rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of cyclopentane rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +furan rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +thiophene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of pyrrole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 2h-pyrrole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +3h-pyrrole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +pyrazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +2h-imidazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +1,2,3-triazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,4-triazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +1,2-dithiole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,3-dithiole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of isoxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of oxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of thiazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of isothiazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +1,3,4-dioxazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +1,3-oxathiole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of benzene rings | 2.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of cyclohexane rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +2h-pyran rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +4h-pyran rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +2h-pyran-2-one rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2-dioxin rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +1,3-dioxin rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of pyridine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of pyridazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +pyrimidine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +pyrazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of piperazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,3,5-triazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,4-triazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,3-triazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +6h-1,3-oxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,4-oxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +2h-1,2-oxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +4h-1,4-oxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of morpholine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +azepine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +oxepin rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +thiepin rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +4h-1,2-diazepine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +indene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 2h-indene rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +benzofuran rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +isobenzofuran rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of benzo-b-thiophene rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +benzo-c-thiophene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +indole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 3h-indole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +1h-indole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of indazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of benzisoxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +benzoxazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +naphthalene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +octahydronaphthalene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 2h-1-benzopyran rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of quinoline rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of isoquinoline rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +cinnoline rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of quinazoline rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +1,7-napththyridine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,5-napththridine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of anthracene rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +phenanthrene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +phenalene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of fluorene rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of carbazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of xanthene rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of acridine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of norpinane rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of 7h-purine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of steroid-ring-system rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is cyclopropane ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is spiropentane ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is cyclobutane ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain cyclopentane rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is furan ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is thiophene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is pyrrole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 2h-pyrrole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 3h-pyrrole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain pyrazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 2h-imidazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,2-dithiole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,3-dithiole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is isoxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain oxazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain thiazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is isothiazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is benzene ring present | 1.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 2h-pyran ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,2-dioxin ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,3-dioxin ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain pyridine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is pyridazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain pyrimidine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is piperazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,2,4-triazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,2,3-triazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,4-oxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is morpholine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is azepine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain oxepin rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is thiepin ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is indene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 2h-indene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is benzofuran ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is benzo-b-thiophene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is indole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1h-indole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is indazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is benzisoxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain benzoxazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain naphthalene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is octahydronaphthalene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is quinoline ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain isoquinoline rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is cinnoline ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is quinazoline ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,7-napththyridine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is 1,5-napththridine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain anthracene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is phenalene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain fluorene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain carbazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is xanthene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain acridine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is norpinane ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +is steroid-ring-system ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 +number of single bonds | 26.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of double bonds | 3.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +total number of triple bonds | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of quadruple bonds | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +quintuple bonds count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of hextuple bonds | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of one and a half bonds | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +two and a half bonds count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +total number of three and a half bonds | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +total number of four and a half bonds | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +five and a half bonds count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +aromatic bonds count | 12.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of ionic bonds | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +hydrogen bonds count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of three-center bonds | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +total number of dative one-electron bonds | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +total number of dative two-electron bonds | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of zero-order bonds | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +total number of bonds | 41.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of rotable bonds | 5.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +valence electrons count | 110.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +molecular weight | 0.0825 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +percent of carbon atoms | 0.4359 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +hydrogen atoms ratio | 0.4359 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +percent of nitrogen atoms | 0.1282 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +percent of oxygen atoms | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +total number of carbon atoms | 17.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +hydrogen atoms count | 17.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of nitrogen atoms | 5.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +total number of oxygen atoms | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +total number of atoms | 39.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of hydrogen bond acceptors | 5.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +total number of hydrogen bond donors | 2.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +first PMI | 0.0082 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +second principal moments ratio (PMI) | 0.0023 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +third PMI | 0.0034 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +asphericity of a molecule | 0.1297 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +eccentricity | 0.8351 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1st normalized principal moments ratio | 0.5501 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +second NPR | 0.6790 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +RMS distance of the molecule's atoms from its center of mass | 3.2647 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +spherocity index | 0.4228 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of unique environments for carbon | 15.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +unique canonical hydrogen rankings | 10.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of unique environments for nitrogen | 5.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of unique environments for oxygen | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of unique environments for phosphorus | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +unique canonical sulfur rankings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of unique environments for fluorine | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of unique environments for chlorine | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of unique environments for bromine | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +unique canonical iodine rankings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of CHO2 groups | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of carbonyl groups | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +ether group count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +alkanol group count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of thiol groups | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of halogen groups | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +amine group count | 2.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +amide group count | 1.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of ketone groups | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is carboxyl group present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is carbonyl group present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain ether group | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain alkanol group | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is thiol group present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is halogen group present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is amine group present | 1.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain amide group | 1.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is ketone group present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +cyclopropane rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of spiropentane rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +cyclobutane rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of cyclopentane rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of furan rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +thiophene rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of pyrrole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 2h-pyrrole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +3h-pyrrole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of pyrazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 2h-imidazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,2,3-triazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,2,4-triazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,2-dithiole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,3-dithiole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +isoxazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +oxazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +thiazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of isothiazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,2,4-oxadiazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,3,4-dioxazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,3-oxathiole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +benzene rings count | 2.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +cyclohexane rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 2h-pyran rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 4h-pyran rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +2h-pyran-2-one rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +4h-pyran-4-one rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,2-dioxin rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,3-dioxin rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +pyridine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +pyridazine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of pyrimidine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +pyrazine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +piperazine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,3,5-triazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,2,4-triazine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,2,3-triazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,4-oxazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +2h-1,2-oxazine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,2,6-oxathiazine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,2,4-oxadiazine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of morpholine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +azepine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of oxepin rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of thiepin rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +indene rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +2h-indene rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +benzofuran rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +isobenzofuran rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of benzo-b-thiophene rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of benzo-c-thiophene rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of indole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 3h-indole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1h-indole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of indazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +benzisoxazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of benzoxazole rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +2,1-benzisoxazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +naphthalene rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of octahydronaphthalene rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 2h-1-benzopyran rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of quinoline rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +isoquinoline rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +cinnoline rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +quinazoline rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1,8-napthyhridine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,7-napththyridine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,5-napththridine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of anthracene rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +phenanthrene rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of phenalene rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +fluorene rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +carbazole rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +xanthene rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +acridine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +number of norpinane rings | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +7h-purine rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +steroid-ring-system rings count | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is cyclopropane ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain spiropentane rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain cyclobutane rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is cyclopentane ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is furan ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is thiophene ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is pyrrole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain pyrazole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,2,3-triazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain isoxazole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is oxazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is thiazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is isothiazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,3-oxathiole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain benzene rin | 1.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 4h-pyran ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,2-dioxin ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is pyridine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain pyridazine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain pyrimidine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is piperazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,3,5-triazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,2,3-triazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is morpholine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is azepine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is oxepin ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain thiepin rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain indene rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 2h-indene ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is benzofuran ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is isobenzofuran ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain indole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain indazole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is benzisoxazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain benzoxazole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is naphthalene ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is octahydronaphthalene ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is quinoline ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is isoquinoline ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is cinnoline ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is quinazoline ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 1,6-napthyridine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain anthracene rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is phenalene ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain fluorene rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is carbazole ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain xanthene rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain acridine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is norpinane ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +is steroid-ring-system ring present | 0.0000 | Cc1ccc(C2=NN=C(N)/C2=N/Nc2ccccc2C)cc1 +total number of single bonds | 20.0000 | CC12CCCC(N1)C2=O +total number of double bonds | 1.0000 | CC12CCCC(N1)C2=O +total number of triple bonds | 0.0000 | CC12CCCC(N1)C2=O +quadruple bonds count | 0.0000 | CC12CCCC(N1)C2=O +number of quintuple bonds | 0.0000 | CC12CCCC(N1)C2=O +hextuple bonds count | 0.0000 | CC12CCCC(N1)C2=O +number of one and a half bonds | 0.0000 | CC12CCCC(N1)C2=O +number of two and a half bonds | 0.0000 | CC12CCCC(N1)C2=O +three and a half bonds count | 0.0000 | CC12CCCC(N1)C2=O +total number of four and a half bonds | 0.0000 | CC12CCCC(N1)C2=O +total number of five and a half bonds | 0.0000 | CC12CCCC(N1)C2=O +aromatic bonds count | 0.0000 | CC12CCCC(N1)C2=O +total number of ionic bonds | 0.0000 | CC12CCCC(N1)C2=O +number of hydrogen bonds | 0.0000 | CC12CCCC(N1)C2=O +three-center bonds count | 0.0000 | CC12CCCC(N1)C2=O +number of dative one-electron bonds | 0.0000 | CC12CCCC(N1)C2=O +total number of dative two-electron bonds | 0.0000 | CC12CCCC(N1)C2=O +total number of zero-order bonds | 0.0000 | CC12CCCC(N1)C2=O +total number of bonds | 21.0000 | CC12CCCC(N1)C2=O +number of rotable bonds | 1.0000 | CC12CCCC(N1)C2=O +number of valence electrons | 50.0000 | CC12CCCC(N1)C2=O +molecular weight | 0.0344 | CC12CCCC(N1)C2=O +ratio of carbon atoms | 0.3500 | CC12CCCC(N1)C2=O +ratio of hydrogen atoms | 0.5500 | CC12CCCC(N1)C2=O +nitrogen atoms ratio | 0.0500 | CC12CCCC(N1)C2=O +oxygen atoms ratio | 0.0500 | CC12CCCC(N1)C2=O +total number of carbon atoms | 7.0000 | CC12CCCC(N1)C2=O +total number of hydrogen atoms | 11.0000 | CC12CCCC(N1)C2=O +total number of nitrogen atoms | 1.0000 | CC12CCCC(N1)C2=O +oxygen atoms count | 1.0000 | CC12CCCC(N1)C2=O +atoms count | 20.0000 | CC12CCCC(N1)C2=O +hydrogen bond acceptors count | 2.0000 | CC12CCCC(N1)C2=O +number of hydrogen bond donors | 1.0000 | CC12CCCC(N1)C2=O +first PMI | 0.0012 | CC12CCCC(N1)C2=O +2nd principal moments ratio | 0.0004 | CC12CCCC(N1)C2=O +third principal moments ratio | 0.0004 | CC12CCCC(N1)C2=O +the geometric deviation of a TRISO particle from a perfect sphere | 0.0761 | CC12CCCC(N1)C2=O +eccentricity | 0.7562 | CC12CCCC(N1)C2=O +first normalized principal moments ratio | 0.6543 | CC12CCCC(N1)C2=O +second NPR | 0.8282 | CC12CCCC(N1)C2=O +RMS distance of the molecule's atoms from its center of mass | 1.8584 | CC12CCCC(N1)C2=O +closeness to a perfect sphere | 0.4389 | CC12CCCC(N1)C2=O +unique canonical carbon rankings | 7.0000 | CC12CCCC(N1)C2=O +number of unique environments for hydrogen | 6.0000 | CC12CCCC(N1)C2=O +number of unique environments for nitrogen | 1.0000 | CC12CCCC(N1)C2=O +unique canonical oxygen rankings | 1.0000 | CC12CCCC(N1)C2=O +unique canonical phosphorus rankings | 0.0000 | CC12CCCC(N1)C2=O +unique canonical sulfur rankings | 0.0000 | CC12CCCC(N1)C2=O +unique canonical fluorine rankings | 0.0000 | CC12CCCC(N1)C2=O +unique canonical chlorine rankings | 0.0000 | CC12CCCC(N1)C2=O +unique canonical bromine rankings | 0.0000 | CC12CCCC(N1)C2=O +unique canonical iodine rankings | 0.0000 | CC12CCCC(N1)C2=O +number of carboxyl groups | 0.0000 | CC12CCCC(N1)C2=O +number of carbonyl groups | 1.0000 | CC12CCCC(N1)C2=O +number of ether groups | 0.0000 | CC12CCCC(N1)C2=O +number of alkanol groups | 0.0000 | CC12CCCC(N1)C2=O +number of thiol groups | 0.0000 | CC12CCCC(N1)C2=O +halogen group count | 0.0000 | CC12CCCC(N1)C2=O +amine group count | 1.0000 | CC12CCCC(N1)C2=O +number of amide groups | 0.0000 | CC12CCCC(N1)C2=O +number of ketone groups | 1.0000 | CC12CCCC(N1)C2=O +is carboxyl group present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain carbonyl group | 1.0000 | CC12CCCC(N1)C2=O +is ether group present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain alkanol group | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain thiol group | 0.0000 | CC12CCCC(N1)C2=O +is halogen group present | 0.0000 | CC12CCCC(N1)C2=O +is amine group present | 1.0000 | CC12CCCC(N1)C2=O +is amide group present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain ketone group | 1.0000 | CC12CCCC(N1)C2=O +cyclopropane rings count | 0.0000 | CC12CCCC(N1)C2=O +number of spiropentane rings | 0.0000 | CC12CCCC(N1)C2=O +number of cyclobutane rings | 0.0000 | CC12CCCC(N1)C2=O +number of cyclopentane rings | 0.0000 | CC12CCCC(N1)C2=O +furan rings count | 0.0000 | CC12CCCC(N1)C2=O +number of thiophene rings | 0.0000 | CC12CCCC(N1)C2=O +pyrrole rings count | 0.0000 | CC12CCCC(N1)C2=O +2h-pyrrole rings count | 0.0000 | CC12CCCC(N1)C2=O +3h-pyrrole rings count | 0.0000 | CC12CCCC(N1)C2=O +number of pyrazole rings | 0.0000 | CC12CCCC(N1)C2=O +number of 2h-imidazole rings | 0.0000 | CC12CCCC(N1)C2=O +1,2,3-triazole rings count | 0.0000 | CC12CCCC(N1)C2=O +1,2,4-triazole rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 1,2-dithiole rings | 0.0000 | CC12CCCC(N1)C2=O +1,3-dithiole rings count | 0.0000 | CC12CCCC(N1)C2=O +3h-1,2-oxathiole rings count | 0.0000 | CC12CCCC(N1)C2=O +number of isoxazole rings | 0.0000 | CC12CCCC(N1)C2=O +oxazole rings count | 0.0000 | CC12CCCC(N1)C2=O +thiazole rings count | 0.0000 | CC12CCCC(N1)C2=O +number of isothiazole rings | 0.0000 | CC12CCCC(N1)C2=O +number of 1,2,3-oxadiazole rings | 0.0000 | CC12CCCC(N1)C2=O +number of 1,2,4-oxadiazole rings | 0.0000 | CC12CCCC(N1)C2=O +number of 1,2,5-oxadiazole rings | 0.0000 | CC12CCCC(N1)C2=O +1,3,4-oxadiazole rings count | 0.0000 | CC12CCCC(N1)C2=O +1,2,3,4-oxatriazole rings count | 0.0000 | CC12CCCC(N1)C2=O +1,2,3,5-oxatriazole rings count | 0.0000 | CC12CCCC(N1)C2=O +3h-1,2,3-dioxazole rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 1,2,4-dioxazole rings | 0.0000 | CC12CCCC(N1)C2=O +1,3,2-dioxazole rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 1,3,4-dioxazole rings | 0.0000 | CC12CCCC(N1)C2=O +5h-1,2,5-oxathiazole rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 1,3-oxathiole rings | 0.0000 | CC12CCCC(N1)C2=O +benzene rings count | 0.0000 | CC12CCCC(N1)C2=O +number of cyclohexane rings | 1.0000 | CC12CCCC(N1)C2=O +2h-pyran rings count | 0.0000 | CC12CCCC(N1)C2=O +4h-pyran rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 2h-pyran-2-one rings | 0.0000 | CC12CCCC(N1)C2=O +4h-pyran-4-one rings count | 0.0000 | CC12CCCC(N1)C2=O +1,2-dioxin rings count | 0.0000 | CC12CCCC(N1)C2=O +1,3-dioxin rings count | 0.0000 | CC12CCCC(N1)C2=O +pyridine rings count | 0.0000 | CC12CCCC(N1)C2=O +pyridazine rings count | 0.0000 | CC12CCCC(N1)C2=O +pyrimidine rings count | 0.0000 | CC12CCCC(N1)C2=O +number of pyrazine rings | 0.0000 | CC12CCCC(N1)C2=O +piperazine rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 1,3,5-triazine rings | 0.0000 | CC12CCCC(N1)C2=O +number of 1,2,4-triazine rings | 0.0000 | CC12CCCC(N1)C2=O +1,2,3-triazine rings count | 0.0000 | CC12CCCC(N1)C2=O +4h-1,2-oxazine rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 2h-1,3-oxazine rings | 0.0000 | CC12CCCC(N1)C2=O +number of 6h-1,3-oxazine rings | 0.0000 | CC12CCCC(N1)C2=O +number of 6h-1,2-oxazine rings | 0.0000 | CC12CCCC(N1)C2=O +1,4-oxazine rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 2h-1,2-oxazine rings | 0.0000 | CC12CCCC(N1)C2=O +number of 4h-1,4-oxazine rings | 0.0000 | CC12CCCC(N1)C2=O +1,2,5-oxathiazine rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 1,2,6-oxathiazine rings | 0.0000 | CC12CCCC(N1)C2=O +1,2,4-oxadiazine rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 1,3,5-oxadiazine rings | 0.0000 | CC12CCCC(N1)C2=O +number of morpholine rings | 0.0000 | CC12CCCC(N1)C2=O +azepine rings count | 0.0000 | CC12CCCC(N1)C2=O +oxepin rings count | 0.0000 | CC12CCCC(N1)C2=O +thiepin rings count | 0.0000 | CC12CCCC(N1)C2=O +4h-1,2-diazepine rings count | 0.0000 | CC12CCCC(N1)C2=O +number of indene rings | 0.0000 | CC12CCCC(N1)C2=O +2h-indene rings count | 0.0000 | CC12CCCC(N1)C2=O +number of benzofuran rings | 0.0000 | CC12CCCC(N1)C2=O +number of isobenzofuran rings | 0.0000 | CC12CCCC(N1)C2=O +number of benzo-b-thiophene rings | 0.0000 | CC12CCCC(N1)C2=O +number of benzo-c-thiophene rings | 0.0000 | CC12CCCC(N1)C2=O +indole rings count | 0.0000 | CC12CCCC(N1)C2=O +3h-indole rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 1h-indole rings | 0.0000 | CC12CCCC(N1)C2=O +number of cyclopenta-b-pyridine rings | 0.0000 | CC12CCCC(N1)C2=O +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC12CCCC(N1)C2=O +indazole rings count | 0.0000 | CC12CCCC(N1)C2=O +number of benzisoxazole rings | 0.0000 | CC12CCCC(N1)C2=O +number of benzoxazole rings | 0.0000 | CC12CCCC(N1)C2=O +2,1-benzisoxazole rings count | 0.0000 | CC12CCCC(N1)C2=O +number of naphthalene rings | 0.0000 | CC12CCCC(N1)C2=O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC12CCCC(N1)C2=O +number of octahydronaphthalene rings | 0.0000 | CC12CCCC(N1)C2=O +2h-1-benzopyran rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC12CCCC(N1)C2=O +4h-1-benzopyran-4-one rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC12CCCC(N1)C2=O +3h-2-benzopyran-1-one rings count | 0.0000 | CC12CCCC(N1)C2=O +quinoline rings count | 0.0000 | CC12CCCC(N1)C2=O +isoquinoline rings count | 0.0000 | CC12CCCC(N1)C2=O +cinnoline rings count | 0.0000 | CC12CCCC(N1)C2=O +number of quinazoline rings | 0.0000 | CC12CCCC(N1)C2=O +number of 1,8-napthyhridine rings | 0.0000 | CC12CCCC(N1)C2=O +1,7-napththyridine rings count | 0.0000 | CC12CCCC(N1)C2=O +1,5-napththridine rings count | 0.0000 | CC12CCCC(N1)C2=O +1,6-napthyridine rings count | 0.0000 | CC12CCCC(N1)C2=O +2h-1,3-benzoxazine rings count | 0.0000 | CC12CCCC(N1)C2=O +2h-1,4-benzoxazine rings count | 0.0000 | CC12CCCC(N1)C2=O +1h-2,3-benzoxazine rings count | 0.0000 | CC12CCCC(N1)C2=O +4h-3,1-benzoxazine rings count | 0.0000 | CC12CCCC(N1)C2=O +2h-1,2-benzoxazine rings count | 0.0000 | CC12CCCC(N1)C2=O +number of 4h-1,3-benzoxazine rings | 0.0000 | CC12CCCC(N1)C2=O +anthracene rings count | 0.0000 | CC12CCCC(N1)C2=O +number of phenanthrene rings | 0.0000 | CC12CCCC(N1)C2=O +phenalene rings count | 0.0000 | CC12CCCC(N1)C2=O +number of fluorene rings | 0.0000 | CC12CCCC(N1)C2=O +carbazole rings count | 0.0000 | CC12CCCC(N1)C2=O +number of xanthene rings | 0.0000 | CC12CCCC(N1)C2=O +acridine rings count | 0.0000 | CC12CCCC(N1)C2=O +number of norpinane rings | 0.0000 | CC12CCCC(N1)C2=O +7h-purine rings count | 0.0000 | CC12CCCC(N1)C2=O +steroid-ring-system rings count | 0.0000 | CC12CCCC(N1)C2=O +is cyclopropane ring present | 0.0000 | CC12CCCC(N1)C2=O +is spiropentane ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain cyclobutane rin | 0.0000 | CC12CCCC(N1)C2=O +is cyclopentane ring present | 0.0000 | CC12CCCC(N1)C2=O +is furan ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain thiophene rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain pyrrole rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 2h-pyrrole rin | 0.0000 | CC12CCCC(N1)C2=O +is 3h-pyrrole ring present | 0.0000 | CC12CCCC(N1)C2=O +is pyrazole ring present | 0.0000 | CC12CCCC(N1)C2=O +is 2h-imidazole ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC12CCCC(N1)C2=O +is 1,2-dithiole ring present | 0.0000 | CC12CCCC(N1)C2=O +is 1,3-dithiole ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC12CCCC(N1)C2=O +is isoxazole ring present | 0.0000 | CC12CCCC(N1)C2=O +is oxazole ring present | 0.0000 | CC12CCCC(N1)C2=O +is thiazole ring present | 0.0000 | CC12CCCC(N1)C2=O +is isothiazole ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC12CCCC(N1)C2=O +is 1,3,4-oxadiazole ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC12CCCC(N1)C2=O +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC12CCCC(N1)C2=O +is 1,2,4-dioxazole ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC12CCCC(N1)C2=O +is 1,3,4-dioxazole ring present | 0.0000 | CC12CCCC(N1)C2=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC12CCCC(N1)C2=O +is benzene ring present | 0.0000 | CC12CCCC(N1)C2=O +is cyclohexane ring present | 1.0000 | CC12CCCC(N1)C2=O +does the molecule contain 2h-pyran rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 4h-pyran rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC12CCCC(N1)C2=O +is 1,2-dioxin ring present | 0.0000 | CC12CCCC(N1)C2=O +is 1,3-dioxin ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain pyridine rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain pyridazine rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain pyrimidine rin | 0.0000 | CC12CCCC(N1)C2=O +is pyrazine ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain piperazine rin | 0.0000 | CC12CCCC(N1)C2=O +is 1,3,5-triazine ring present | 0.0000 | CC12CCCC(N1)C2=O +is 1,2,4-triazine ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC12CCCC(N1)C2=O +is 4h-1,2-oxazine ring present | 0.0000 | CC12CCCC(N1)C2=O +is 2h-1,3-oxazine ring present | 0.0000 | CC12CCCC(N1)C2=O +is 6h-1,3-oxazine ring present | 0.0000 | CC12CCCC(N1)C2=O +is 6h-1,2-oxazine ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,4-oxazine rin | 0.0000 | CC12CCCC(N1)C2=O +is 2h-1,2-oxazine ring present | 0.0000 | CC12CCCC(N1)C2=O +is 4h-1,4-oxazine ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC12CCCC(N1)C2=O +is 1,2,4-oxadiazine ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC12CCCC(N1)C2=O +is morpholine ring present | 0.0000 | CC12CCCC(N1)C2=O +is azepine ring present | 0.0000 | CC12CCCC(N1)C2=O +is oxepin ring present | 0.0000 | CC12CCCC(N1)C2=O +is thiepin ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC12CCCC(N1)C2=O +is indene ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 2h-indene rin | 0.0000 | CC12CCCC(N1)C2=O +is benzofuran ring present | 0.0000 | CC12CCCC(N1)C2=O +is isobenzofuran ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC12CCCC(N1)C2=O +is benzo-c-thiophene ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain indole rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 3h-indole rin | 0.0000 | CC12CCCC(N1)C2=O +is 1h-indole ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC12CCCC(N1)C2=O +is indazole ring present | 0.0000 | CC12CCCC(N1)C2=O +is benzisoxazole ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain benzoxazole rin | 0.0000 | CC12CCCC(N1)C2=O +is 2,1-benzisoxazole ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain naphthalene rin | 0.0000 | CC12CCCC(N1)C2=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain octahydronaphthalene rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC12CCCC(N1)C2=O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC12CCCC(N1)C2=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC12CCCC(N1)C2=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain quinoline rin | 0.0000 | CC12CCCC(N1)C2=O +is isoquinoline ring present | 0.0000 | CC12CCCC(N1)C2=O +is cinnoline ring present | 0.0000 | CC12CCCC(N1)C2=O +is quinazoline ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC12CCCC(N1)C2=O +is 1,7-napththyridine ring present | 0.0000 | CC12CCCC(N1)C2=O +is 1,5-napththridine ring present | 0.0000 | CC12CCCC(N1)C2=O +is 1,6-napthyridine ring present | 0.0000 | CC12CCCC(N1)C2=O +is 2h-1,3-benzoxazine ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC12CCCC(N1)C2=O +is 1h-2,3-benzoxazine ring present | 0.0000 | CC12CCCC(N1)C2=O +is 4h-3,1-benzoxazine ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain anthracene rin | 0.0000 | CC12CCCC(N1)C2=O +is phenanthrene ring present | 0.0000 | CC12CCCC(N1)C2=O +is phenalene ring present | 0.0000 | CC12CCCC(N1)C2=O +is fluorene ring present | 0.0000 | CC12CCCC(N1)C2=O +is carbazole ring present | 0.0000 | CC12CCCC(N1)C2=O +does the molecule contain xanthene rin | 0.0000 | CC12CCCC(N1)C2=O +is acridine ring present | 0.0000 | CC12CCCC(N1)C2=O +is norpinane ring present | 0.0000 | CC12CCCC(N1)C2=O +is 7h-purine ring present | 0.0000 | CC12CCCC(N1)C2=O +is steroid-ring-system ring present | 0.0000 | CC12CCCC(N1)C2=O +total number of single bonds | 19.0000 | CCCN1CCOC1=O +total number of double bonds | 1.0000 | CCCN1CCOC1=O +total number of triple bonds | 0.0000 | CCCN1CCOC1=O +number of quadruple bonds | 0.0000 | CCCN1CCOC1=O +quintuple bonds count | 0.0000 | CCCN1CCOC1=O +number of hextuple bonds | 0.0000 | CCCN1CCOC1=O +total number of one and a half bonds | 0.0000 | CCCN1CCOC1=O +total number of two and a half bonds | 0.0000 | CCCN1CCOC1=O +number of three and a half bonds | 0.0000 | CCCN1CCOC1=O +four and a half bonds count | 0.0000 | CCCN1CCOC1=O +total number of five and a half bonds | 0.0000 | CCCN1CCOC1=O +total number of aromatic bonds | 0.0000 | CCCN1CCOC1=O +ionic bonds count | 0.0000 | CCCN1CCOC1=O +number of hydrogen bonds | 0.0000 | CCCN1CCOC1=O +total number of three-center bonds | 0.0000 | CCCN1CCOC1=O +number of dative one-electron bonds | 0.0000 | CCCN1CCOC1=O +dative two-electron bonds count | 0.0000 | CCCN1CCOC1=O +zero-order bonds count | 0.0000 | CCCN1CCOC1=O +total number of bonds | 20.0000 | CCCN1CCOC1=O +rotable bonds count | 3.0000 | CCCN1CCOC1=O +total number of valence electrons | 52.0000 | CCCN1CCOC1=O +molecular weight | 0.0356 | CCCN1CCOC1=O +carbon atoms ratio | 0.3000 | CCCN1CCOC1=O +hydrogen atoms ratio | 0.5500 | CCCN1CCOC1=O +percent of nitrogen atoms | 0.0500 | CCCN1CCOC1=O +oxygen atoms ratio | 0.1000 | CCCN1CCOC1=O +number of carbon atoms | 6.0000 | CCCN1CCOC1=O +total number of hydrogen atoms | 11.0000 | CCCN1CCOC1=O +nitrogen atoms count | 1.0000 | CCCN1CCOC1=O +total number of oxygen atoms | 2.0000 | CCCN1CCOC1=O +number of atoms | 20.0000 | CCCN1CCOC1=O +number of hydrogen bond acceptors | 2.0000 | CCCN1CCOC1=O +hydrogen bond donors count | 0.0000 | CCCN1CCOC1=O +first PMI | 0.0008 | CCCN1CCOC1=O +second PMI | 0.0006 | CCCN1CCOC1=O +2nd principal moments ratio (PMI) | 0.0007 | CCCN1CCOC1=O +asphericity of a molecule | 0.4535 | CCCN1CCOC1=O +eccentricity of a molecule | 0.9637 | CCCN1CCOC1=O +first NPR | 0.2671 | CCCN1CCOC1=O +second normalized principal moments ratio | 0.8237 | CCCN1CCOC1=O +radius of gyration of a molecule | 2.1852 | CCCN1CCOC1=O +closeness to a perfect sphere | 0.2711 | CCCN1CCOC1=O +number of unique environments for carbon | 6.0000 | CCCN1CCOC1=O +number of unique environments for hydrogen | 5.0000 | CCCN1CCOC1=O +number of unique environments for nitrogen | 1.0000 | CCCN1CCOC1=O +number of unique environments for oxygen | 2.0000 | CCCN1CCOC1=O +unique canonical phosphorus rankings | 0.0000 | CCCN1CCOC1=O +unique canonical sulfur rankings | 0.0000 | CCCN1CCOC1=O +unique canonical fluorine rankings | 0.0000 | CCCN1CCOC1=O +unique canonical chlorine rankings | 0.0000 | CCCN1CCOC1=O +number of unique environments for bromine | 0.0000 | CCCN1CCOC1=O +number of unique environments for iodine | 0.0000 | CCCN1CCOC1=O +number of CHO2 groups | 0.0000 | CCCN1CCOC1=O +number of CO groups | 1.0000 | CCCN1CCOC1=O +number of ether groups | 1.0000 | CCCN1CCOC1=O +alkanol group count | 0.0000 | CCCN1CCOC1=O +number of thiol groups | 0.0000 | CCCN1CCOC1=O +halogen group count | 0.0000 | CCCN1CCOC1=O +amine group count | 0.0000 | CCCN1CCOC1=O +amide group count | 0.0000 | CCCN1CCOC1=O +ketone group count | 0.0000 | CCCN1CCOC1=O +is carboxyl group present | 0.0000 | CCCN1CCOC1=O +does the molecule contain carbonyl group | 1.0000 | CCCN1CCOC1=O +does the molecule contain ether group | 1.0000 | CCCN1CCOC1=O +is alkanol group present | 0.0000 | CCCN1CCOC1=O +is thiol group present | 0.0000 | CCCN1CCOC1=O +does the molecule contain halogen group | 0.0000 | CCCN1CCOC1=O +is amine group present | 0.0000 | CCCN1CCOC1=O +does the molecule contain amide group | 0.0000 | CCCN1CCOC1=O +does the molecule contain ketone group | 0.0000 | CCCN1CCOC1=O +number of cyclopropane rings | 0.0000 | CCCN1CCOC1=O +number of spiropentane rings | 0.0000 | CCCN1CCOC1=O +number of cyclobutane rings | 0.0000 | CCCN1CCOC1=O +cyclopentane rings count | 0.0000 | CCCN1CCOC1=O +furan rings count | 0.0000 | CCCN1CCOC1=O +thiophene rings count | 0.0000 | CCCN1CCOC1=O +number of pyrrole rings | 0.0000 | CCCN1CCOC1=O +number of 2h-pyrrole rings | 0.0000 | CCCN1CCOC1=O +number of 3h-pyrrole rings | 0.0000 | CCCN1CCOC1=O +pyrazole rings count | 0.0000 | CCCN1CCOC1=O +number of 2h-imidazole rings | 0.0000 | CCCN1CCOC1=O +number of 1,2,3-triazole rings | 0.0000 | CCCN1CCOC1=O +1,2,4-triazole rings count | 0.0000 | CCCN1CCOC1=O +number of 1,2-dithiole rings | 0.0000 | CCCN1CCOC1=O +1,3-dithiole rings count | 0.0000 | CCCN1CCOC1=O +number of 3h-1,2-oxathiole rings | 0.0000 | CCCN1CCOC1=O +isoxazole rings count | 0.0000 | CCCN1CCOC1=O +oxazole rings count | 0.0000 | CCCN1CCOC1=O +number of thiazole rings | 0.0000 | CCCN1CCOC1=O +isothiazole rings count | 0.0000 | CCCN1CCOC1=O +1,2,3-oxadiazole rings count | 0.0000 | CCCN1CCOC1=O +number of 1,2,4-oxadiazole rings | 0.0000 | CCCN1CCOC1=O +number of 1,2,5-oxadiazole rings | 0.0000 | CCCN1CCOC1=O +number of 1,3,4-oxadiazole rings | 0.0000 | CCCN1CCOC1=O +1,2,3,4-oxatriazole rings count | 0.0000 | CCCN1CCOC1=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCCN1CCOC1=O +3h-1,2,3-dioxazole rings count | 0.0000 | CCCN1CCOC1=O +1,2,4-dioxazole rings count | 0.0000 | CCCN1CCOC1=O +1,3,2-dioxazole rings count | 0.0000 | CCCN1CCOC1=O +number of 1,3,4-dioxazole rings | 0.0000 | CCCN1CCOC1=O +5h-1,2,5-oxathiazole rings count | 0.0000 | CCCN1CCOC1=O +1,3-oxathiole rings count | 0.0000 | CCCN1CCOC1=O +number of benzene rings | 0.0000 | CCCN1CCOC1=O +number of cyclohexane rings | 0.0000 | CCCN1CCOC1=O +number of 2h-pyran rings | 0.0000 | CCCN1CCOC1=O +number of 4h-pyran rings | 0.0000 | CCCN1CCOC1=O +2h-pyran-2-one rings count | 0.0000 | CCCN1CCOC1=O +number of 4h-pyran-4-one rings | 0.0000 | CCCN1CCOC1=O +1,2-dioxin rings count | 0.0000 | CCCN1CCOC1=O +1,3-dioxin rings count | 0.0000 | CCCN1CCOC1=O +number of pyridine rings | 0.0000 | CCCN1CCOC1=O +pyridazine rings count | 0.0000 | CCCN1CCOC1=O +number of pyrimidine rings | 0.0000 | CCCN1CCOC1=O +number of pyrazine rings | 0.0000 | CCCN1CCOC1=O +piperazine rings count | 0.0000 | CCCN1CCOC1=O +1,3,5-triazine rings count | 0.0000 | CCCN1CCOC1=O +number of 1,2,4-triazine rings | 0.0000 | CCCN1CCOC1=O +1,2,3-triazine rings count | 0.0000 | CCCN1CCOC1=O +4h-1,2-oxazine rings count | 0.0000 | CCCN1CCOC1=O +number of 2h-1,3-oxazine rings | 0.0000 | CCCN1CCOC1=O +6h-1,3-oxazine rings count | 0.0000 | CCCN1CCOC1=O +6h-1,2-oxazine rings count | 0.0000 | CCCN1CCOC1=O +number of 1,4-oxazine rings | 0.0000 | CCCN1CCOC1=O +number of 2h-1,2-oxazine rings | 0.0000 | CCCN1CCOC1=O +number of 4h-1,4-oxazine rings | 0.0000 | CCCN1CCOC1=O +1,2,5-oxathiazine rings count | 0.0000 | CCCN1CCOC1=O +1,2,6-oxathiazine rings count | 0.0000 | CCCN1CCOC1=O +1,2,4-oxadiazine rings count | 0.0000 | CCCN1CCOC1=O +1,3,5-oxadiazine rings count | 0.0000 | CCCN1CCOC1=O +morpholine rings count | 0.0000 | CCCN1CCOC1=O +azepine rings count | 0.0000 | CCCN1CCOC1=O +oxepin rings count | 0.0000 | CCCN1CCOC1=O +number of thiepin rings | 0.0000 | CCCN1CCOC1=O +number of 4h-1,2-diazepine rings | 0.0000 | CCCN1CCOC1=O +indene rings count | 0.0000 | CCCN1CCOC1=O +2h-indene rings count | 0.0000 | CCCN1CCOC1=O +number of benzofuran rings | 0.0000 | CCCN1CCOC1=O +number of isobenzofuran rings | 0.0000 | CCCN1CCOC1=O +benzo-b-thiophene rings count | 0.0000 | CCCN1CCOC1=O +benzo-c-thiophene rings count | 0.0000 | CCCN1CCOC1=O +number of indole rings | 0.0000 | CCCN1CCOC1=O +number of 3h-indole rings | 0.0000 | CCCN1CCOC1=O +1h-indole rings count | 0.0000 | CCCN1CCOC1=O +number of cyclopenta-b-pyridine rings | 0.0000 | CCCN1CCOC1=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCCN1CCOC1=O +indazole rings count | 0.0000 | CCCN1CCOC1=O +number of benzisoxazole rings | 0.0000 | CCCN1CCOC1=O +benzoxazole rings count | 0.0000 | CCCN1CCOC1=O +2,1-benzisoxazole rings count | 0.0000 | CCCN1CCOC1=O +number of naphthalene rings | 0.0000 | CCCN1CCOC1=O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCCN1CCOC1=O +number of octahydronaphthalene rings | 0.0000 | CCCN1CCOC1=O +2h-1-benzopyran rings count | 0.0000 | CCCN1CCOC1=O +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCCN1CCOC1=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCCN1CCOC1=O +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCCN1CCOC1=O +3h-2-benzopyran-1-one rings count | 0.0000 | CCCN1CCOC1=O +quinoline rings count | 0.0000 | CCCN1CCOC1=O +isoquinoline rings count | 0.0000 | CCCN1CCOC1=O +cinnoline rings count | 0.0000 | CCCN1CCOC1=O +number of quinazoline rings | 0.0000 | CCCN1CCOC1=O +number of 1,8-napthyhridine rings | 0.0000 | CCCN1CCOC1=O +number of 1,7-napththyridine rings | 0.0000 | CCCN1CCOC1=O +number of 1,5-napththridine rings | 0.0000 | CCCN1CCOC1=O +number of 1,6-napthyridine rings | 0.0000 | CCCN1CCOC1=O +number of 2h-1,3-benzoxazine rings | 0.0000 | CCCN1CCOC1=O +number of 2h-1,4-benzoxazine rings | 0.0000 | CCCN1CCOC1=O +number of 1h-2,3-benzoxazine rings | 0.0000 | CCCN1CCOC1=O +number of 4h-3,1-benzoxazine rings | 0.0000 | CCCN1CCOC1=O +2h-1,2-benzoxazine rings count | 0.0000 | CCCN1CCOC1=O +number of 4h-1,3-benzoxazine rings | 0.0000 | CCCN1CCOC1=O +number of anthracene rings | 0.0000 | CCCN1CCOC1=O +phenanthrene rings count | 0.0000 | CCCN1CCOC1=O +phenalene rings count | 0.0000 | CCCN1CCOC1=O +fluorene rings count | 0.0000 | CCCN1CCOC1=O +carbazole rings count | 0.0000 | CCCN1CCOC1=O +xanthene rings count | 0.0000 | CCCN1CCOC1=O +acridine rings count | 0.0000 | CCCN1CCOC1=O +norpinane rings count | 0.0000 | CCCN1CCOC1=O +number of 7h-purine rings | 0.0000 | CCCN1CCOC1=O +number of steroid-ring-system rings | 0.0000 | CCCN1CCOC1=O +does the molecule contain cyclopropane rin | 0.0000 | CCCN1CCOC1=O +is spiropentane ring present | 0.0000 | CCCN1CCOC1=O +is cyclobutane ring present | 0.0000 | CCCN1CCOC1=O +is cyclopentane ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain furan rin | 0.0000 | CCCN1CCOC1=O +is thiophene ring present | 0.0000 | CCCN1CCOC1=O +is pyrrole ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 2h-pyrrole rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 3h-pyrrole rin | 0.0000 | CCCN1CCOC1=O +is pyrazole ring present | 0.0000 | CCCN1CCOC1=O +is 2h-imidazole ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCCN1CCOC1=O +is 1,2,4-triazole ring present | 0.0000 | CCCN1CCOC1=O +is 1,2-dithiole ring present | 0.0000 | CCCN1CCOC1=O +is 1,3-dithiole ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain isoxazole rin | 0.0000 | CCCN1CCOC1=O +is oxazole ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain thiazole rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain isothiazole rin | 0.0000 | CCCN1CCOC1=O +is 1,2,3-oxadiazole ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCCN1CCOC1=O +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCCN1CCOC1=O +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCCN1CCOC1=O +is 1,3,2-dioxazole ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCCN1CCOC1=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCCN1CCOC1=O +is 1,3-oxathiole ring present | 0.0000 | CCCN1CCOC1=O +is benzene ring present | 0.0000 | CCCN1CCOC1=O +is cyclohexane ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 2h-pyran rin | 0.0000 | CCCN1CCOC1=O +is 4h-pyran ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,2-dioxin rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,3-dioxin rin | 0.0000 | CCCN1CCOC1=O +is pyridine ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain pyridazine rin | 0.0000 | CCCN1CCOC1=O +is pyrimidine ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain pyrazine rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain piperazine rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCCN1CCOC1=O +is 4h-1,2-oxazine ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCCN1CCOC1=O +is 1,4-oxazine ring present | 0.0000 | CCCN1CCOC1=O +is 2h-1,2-oxazine ring present | 0.0000 | CCCN1CCOC1=O +is 4h-1,4-oxazine ring present | 0.0000 | CCCN1CCOC1=O +is 1,2,5-oxathiazine ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCCN1CCOC1=O +is 1,2,4-oxadiazine ring present | 0.0000 | CCCN1CCOC1=O +is 1,3,5-oxadiazine ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain morpholine rin | 0.0000 | CCCN1CCOC1=O +is azepine ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain oxepin rin | 0.0000 | CCCN1CCOC1=O +is thiepin ring present | 0.0000 | CCCN1CCOC1=O +is 4h-1,2-diazepine ring present | 0.0000 | CCCN1CCOC1=O +is indene ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 2h-indene rin | 0.0000 | CCCN1CCOC1=O +is benzofuran ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain isobenzofuran rin | 0.0000 | CCCN1CCOC1=O +is benzo-b-thiophene ring present | 0.0000 | CCCN1CCOC1=O +is benzo-c-thiophene ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain indole rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 3h-indole rin | 0.0000 | CCCN1CCOC1=O +is 1h-indole ring present | 0.0000 | CCCN1CCOC1=O +is cyclopenta-b-pyridine ring present | 0.0000 | CCCN1CCOC1=O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCCN1CCOC1=O +is indazole ring present | 0.0000 | CCCN1CCOC1=O +is benzisoxazole ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain benzoxazole rin | 0.0000 | CCCN1CCOC1=O +is 2,1-benzisoxazole ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain naphthalene rin | 0.0000 | CCCN1CCOC1=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain octahydronaphthalene rin | 0.0000 | CCCN1CCOC1=O +is 2h-1-benzopyran ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCCN1CCOC1=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain quinoline rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain isoquinoline rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain cinnoline rin | 0.0000 | CCCN1CCOC1=O +is quinazoline ring present | 0.0000 | CCCN1CCOC1=O +is 1,8-napthyhridine ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 1,5-napththridine rin | 0.0000 | CCCN1CCOC1=O +is 1,6-napthyridine ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCCN1CCOC1=O +is 2h-1,4-benzoxazine ring present | 0.0000 | CCCN1CCOC1=O +is 1h-2,3-benzoxazine ring present | 0.0000 | CCCN1CCOC1=O +is 4h-3,1-benzoxazine ring present | 0.0000 | CCCN1CCOC1=O +is 2h-1,2-benzoxazine ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCCN1CCOC1=O +is anthracene ring present | 0.0000 | CCCN1CCOC1=O +is phenanthrene ring present | 0.0000 | CCCN1CCOC1=O +is phenalene ring present | 0.0000 | CCCN1CCOC1=O +is fluorene ring present | 0.0000 | CCCN1CCOC1=O +is carbazole ring present | 0.0000 | CCCN1CCOC1=O +is xanthene ring present | 0.0000 | CCCN1CCOC1=O +does the molecule contain acridine rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain norpinane rin | 0.0000 | CCCN1CCOC1=O +does the molecule contain 7h-purine rin | 0.0000 | CCCN1CCOC1=O +is steroid-ring-system ring present | 0.0000 | CCCN1CCOC1=O +single bonds count | 43.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of double bonds | 4.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of triple bonds | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +quadruple bonds count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +quintuple bonds count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of hextuple bonds | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of one and a half bonds | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +two and a half bonds count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of three and a half bonds | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +total number of four and a half bonds | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of five and a half bonds | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +total number of aromatic bonds | 21.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of ionic bonds | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +hydrogen bonds count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +three-center bonds count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +total number of dative one-electron bonds | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of dative two-electron bonds | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of zero-order bonds | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +bonds count | 68.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of rotable bonds | 12.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +valence electrons count | 188.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +molecular weight | 0.1450 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +carbon atoms ratio | 0.4154 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +hydrogen atoms ratio | 0.4462 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +nitrogen atoms ratio | 0.0462 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +ratio of oxygen atoms | 0.0769 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +carbon atoms count | 27.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +total number of hydrogen atoms | 29.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of nitrogen atoms | 3.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +oxygen atoms count | 5.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +total number of atoms | 65.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +total number of hydrogen bond acceptors | 6.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +hydrogen bond donors count | 1.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +first principal moments ratio | 0.0155 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +second PMI | 0.0170 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2nd principal moments ratio (PMI) | 0.0171 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +asphericity of a molecule | 0.4690 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +eccentricity of a molecule | 0.9776 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1st normalized principal moments ratio | 0.2106 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2nd normalized principal moments ratio | 0.9893 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +RMS distance of the molecule's atoms from its center of mass | 5.4823 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +spherocity index of a molecule | 0.3304 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +unique canonical carbon rankings | 25.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of unique environments for hydrogen | 17.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +unique canonical nitrogen rankings | 3.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +unique canonical oxygen rankings | 4.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +unique canonical phosphorus rankings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +unique canonical sulfur rankings | 1.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +unique canonical fluorine rankings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of unique environments for chlorine | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of unique environments for bromine | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +unique canonical iodine rankings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of carboxyl groups | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of CO groups | 2.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of C4H10O groups | 1.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of alkanol groups | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +thiol group count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of halogen groups | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of amine groups | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +amide group count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +ketone group count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain carboxyl group | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain carbonyl group | 1.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is ether group present | 1.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is alkanol group present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain thiol group | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain halogen group | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is amine group present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain amide group | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain ketone group | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of cyclopropane rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +spiropentane rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of cyclobutane rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +cyclopentane rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +furan rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of thiophene rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +pyrrole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2h-pyrrole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 3h-pyrrole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of pyrazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2h-imidazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,2,3-triazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,2,4-triazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,2-dithiole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,3-dithiole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +3h-1,2-oxathiole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of isoxazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +oxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +thiazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +isothiazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,2,5-oxadiazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,3,4-oxadiazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,2,3,4-oxatriazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,2,3,5-oxatriazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,2,4-dioxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,3,2-dioxazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,3,4-dioxazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,3-oxathiole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of benzene rings | 3.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of cyclohexane rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2h-pyran rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 4h-pyran rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 2h-pyran-2-one rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +4h-pyran-4-one rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,2-dioxin rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,3-dioxin rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +pyridine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of pyridazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +pyrimidine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +pyrazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +piperazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,3,5-triazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,2,4-triazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,2,3-triazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +4h-1,2-oxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2h-1,3-oxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 6h-1,3-oxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 6h-1,2-oxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,4-oxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2h-1,2-oxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +4h-1,4-oxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,2,5-oxathiazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,2,6-oxathiazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,3,5-oxadiazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +morpholine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +azepine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +oxepin rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of thiepin rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 4h-1,2-diazepine rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +indene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2h-indene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of benzofuran rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +isobenzofuran rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of benzo-b-thiophene rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of benzo-c-thiophene rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +indole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +3h-indole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1h-indole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of indazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +benzisoxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +benzoxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2,1-benzisoxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of naphthalene rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +octahydronaphthalene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 2h-1-benzopyran rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2h-1-benzopyran-2-one rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +quinoline rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of isoquinoline rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +cinnoline rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +quinazoline rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,8-napthyhridine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,7-napththyridine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 1,5-napththridine rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1,6-napthyridine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2h-1,3-benzoxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +2h-1,4-benzoxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +1h-2,3-benzoxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +4h-1,3-benzoxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of anthracene rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +phenanthrene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +phenalene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +fluorene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +carbazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +xanthene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +acridine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +norpinane rings count | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of 7h-purine rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of steroid-ring-system rings | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain cyclopropane rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is spiropentane ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is cyclobutane ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain cyclopentane rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain furan rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain thiophene rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain pyrrole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 3h-pyrrole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain pyrazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 2h-imidazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,2-dithiole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,3-dithiole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain isoxazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is oxazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is thiazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is isothiazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,2,3-oxadiazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,3,4-oxadiazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,2,4-dioxazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,3-oxathiole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain benzene rin | 1.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain cyclohexane rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 2h-pyran rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 4h-pyran ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 2h-pyran-2-one ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 4h-pyran-4-one ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,3-dioxin ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is pyridine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain pyridazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is pyrimidine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is pyrazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is piperazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,3,5-triazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,2,4-triazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 4h-1,2-oxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 6h-1,3-oxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 6h-1,2-oxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 2h-1,2-oxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,2,6-oxathiazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,2,4-oxadiazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain morpholine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is azepine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is oxepin ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain thiepin rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 4h-1,2-diazepine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is indene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 2h-indene rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain benzofuran rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is isobenzofuran ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is benzo-b-thiophene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is benzo-c-thiophene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is indole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 3h-indole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1h-indole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is indazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain benzisoxazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is benzoxazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain naphthalene rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is octahydronaphthalene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is quinoline ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain isoquinoline rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is cinnoline ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain quinazoline rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 1,6-napthyridine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain anthracene rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is phenanthrene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is phenalene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is fluorene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is carbazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain xanthene rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is acridine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain norpinane rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +does the molecule contain 7h-purine rin | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +is steroid-ring-system ring present | 0.0000 | CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1 +number of single bonds | 30.0000 | NC(CCCCNCCC(=O)O)C(=O)O +total number of double bonds | 2.0000 | NC(CCCCNCCC(=O)O)C(=O)O +triple bonds count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of quadruple bonds | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +total number of quintuple bonds | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +hextuple bonds count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +total number of one and a half bonds | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of two and a half bonds | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +three and a half bonds count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +four and a half bonds count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +total number of five and a half bonds | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +total number of aromatic bonds | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of ionic bonds | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +hydrogen bonds count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +total number of three-center bonds | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +total number of dative one-electron bonds | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of dative two-electron bonds | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of zero-order bonds | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of bonds | 32.0000 | NC(CCCCNCCC(=O)O)C(=O)O +total number of rotable bonds | 10.0000 | NC(CCCCNCCC(=O)O)C(=O)O +valence electrons count | 88.0000 | NC(CCCCNCCC(=O)O)C(=O)O +molecular weight | 0.0614 | NC(CCCCNCCC(=O)O)C(=O)O +percent of carbon atoms | 0.2727 | NC(CCCCNCCC(=O)O)C(=O)O +hydrogen atoms ratio | 0.5455 | NC(CCCCNCCC(=O)O)C(=O)O +ratio of nitrogen atoms | 0.0606 | NC(CCCCNCCC(=O)O)C(=O)O +percent of oxygen atoms | 0.1212 | NC(CCCCNCCC(=O)O)C(=O)O +carbon atoms count | 9.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of hydrogen atoms | 18.0000 | NC(CCCCNCCC(=O)O)C(=O)O +total number of nitrogen atoms | 2.0000 | NC(CCCCNCCC(=O)O)C(=O)O +total number of oxygen atoms | 4.0000 | NC(CCCCNCCC(=O)O)C(=O)O +atoms count | 33.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of hydrogen bond acceptors | 6.0000 | NC(CCCCNCCC(=O)O)C(=O)O +hydrogen bond donors count | 4.0000 | NC(CCCCNCCC(=O)O)C(=O)O +first PMI | 0.0017 | NC(CCCCNCCC(=O)O)C(=O)O +2nd principal moments ratio | 0.0045 | NC(CCCCNCCC(=O)O)C(=O)O +third principal moments ratio | 0.0046 | NC(CCCCNCCC(=O)O)C(=O)O +the geometric deviation of a TRISO particle from a perfect sphere | 0.5023 | NC(CCCCNCCC(=O)O)C(=O)O +eccentricity of a molecule | 0.9964 | NC(CCCCNCCC(=O)O)C(=O)O +first normalized principal moments ratio | 0.0844 | NC(CCCCNCCC(=O)O)C(=O)O +2nd normalized principal moments ratio | 0.9805 | NC(CCCCNCCC(=O)O)C(=O)O +RMS distance of the molecule's atoms from its center of mass | 4.2047 | NC(CCCCNCCC(=O)O)C(=O)O +spherocity index | 0.1693 | NC(CCCCNCCC(=O)O)C(=O)O +number of unique environments for carbon | 9.0000 | NC(CCCCNCCC(=O)O)C(=O)O +unique canonical hydrogen rankings | 11.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of unique environments for nitrogen | 2.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of unique environments for oxygen | 4.0000 | NC(CCCCNCCC(=O)O)C(=O)O +unique canonical phosphorus rankings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +unique canonical sulfur rankings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of unique environments for fluorine | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of unique environments for chlorine | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of unique environments for bromine | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of unique environments for iodine | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of carboxyl groups | 2.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of CO groups | 2.0000 | NC(CCCCNCCC(=O)O)C(=O)O +ether group count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of alkanol groups | 2.0000 | NC(CCCCNCCC(=O)O)C(=O)O +thiol group count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of halogen groups | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of amine groups | 2.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of amide groups | 1.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of ketone groups | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain carboxyl group | 1.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain carbonyl group | 1.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is ether group present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain alkanol group | 1.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is thiol group present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is halogen group present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is amine group present | 1.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is amide group present | 1.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is ketone group present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +cyclopropane rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +spiropentane rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of cyclobutane rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +cyclopentane rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of furan rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +thiophene rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +pyrrole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 2h-pyrrole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 3h-pyrrole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +pyrazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +2h-imidazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,2,3-triazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,2,4-triazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,2-dithiole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,3-dithiole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +3h-1,2-oxathiole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +isoxazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +oxazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of thiazole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of isothiazole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,2,3-oxadiazole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,2,4-oxadiazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,2,5-oxadiazole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,3,4-oxadiazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,2,3,4-oxatriazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,2,3,5-oxatriazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +3h-1,2,3-dioxazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,2,4-dioxazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,3,2-dioxazole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,3,4-dioxazole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,3-oxathiole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +benzene rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of cyclohexane rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 2h-pyran rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +4h-pyran rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +2h-pyran-2-one rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +4h-pyran-4-one rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,2-dioxin rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,3-dioxin rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +pyridine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of pyridazine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +pyrimidine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of pyrazine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of piperazine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,3,5-triazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,2,4-triazine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,2,3-triazine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 4h-1,2-oxazine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 2h-1,3-oxazine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +6h-1,3-oxazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +6h-1,2-oxazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,4-oxazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +2h-1,2-oxazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +4h-1,4-oxazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,2,5-oxathiazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,2,6-oxathiazine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,2,4-oxadiazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,3,5-oxadiazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of morpholine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +azepine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +oxepin rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +thiepin rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +4h-1,2-diazepine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +indene rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 2h-indene rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of benzofuran rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +isobenzofuran rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of benzo-b-thiophene rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of benzo-c-thiophene rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +indole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 3h-indole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1h-indole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +cyclopenta-b-pyridine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +pyrano-3,4-b--pyrrole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of indazole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +benzisoxazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of benzoxazole rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +2,1-benzisoxazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +naphthalene rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +octahydronaphthalene rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +2h-1-benzopyran rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 2h-1-benzopyran-2-one rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 4h-1-benzopyran-4-one rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1h-2-benzopyran-1-one rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 3h-2-benzopyran-1-one rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of quinoline rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of isoquinoline rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of cinnoline rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of quinazoline rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,8-napthyhridine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,7-napththyridine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 1,5-napththridine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1,6-napthyridine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +2h-1,3-benzoxazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +2h-1,4-benzoxazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +1h-2,3-benzoxazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +4h-3,1-benzoxazine rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 2h-1,2-benzoxazine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 4h-1,3-benzoxazine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +anthracene rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +phenanthrene rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of phenalene rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of fluorene rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +carbazole rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +xanthene rings count | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of acridine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of norpinane rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of 7h-purine rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +number of steroid-ring-system rings | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain cyclopropane rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain spiropentane rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain cyclobutane rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain cyclopentane rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain furan rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain thiophene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain pyrrole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 2h-pyrrole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 3h-pyrrole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is pyrazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 2h-imidazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,2,3-triazole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,2,4-triazole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,2-dithiole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,3-dithiole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is isoxazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is oxazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is thiazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain isothiazole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,2,4-oxadiazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,3,4-oxadiazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,2,3,4-oxatriazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,2,3,5-oxatriazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 3h-1,2,3-dioxazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,2,4-dioxazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,3,2-dioxazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,3,4-dioxazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,3-oxathiole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain benzene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is cyclohexane ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 2h-pyran ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 4h-pyran ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 2h-pyran-2-one ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 4h-pyran-4-one ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,2-dioxin rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,3-dioxin ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is pyridine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is pyridazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain pyrimidine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain pyrazine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is piperazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,3,5-triazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,2,4-triazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,2,3-triazine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 4h-1,2-oxazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 2h-1,3-oxazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 6h-1,3-oxazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 6h-1,2-oxazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,4-oxazine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 2h-1,2-oxazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 4h-1,4-oxazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,2,6-oxathiazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,2,4-oxadiazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain morpholine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is azepine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is oxepin ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is thiepin ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain indene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 2h-indene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is benzofuran ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain isobenzofuran rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain benzo-b-thiophene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain benzo-c-thiophene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is indole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 3h-indole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1h-indole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is cyclopenta-b-pyridine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is indazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain benzisoxazole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is benzoxazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain naphthalene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain octahydronaphthalene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 2h-1-benzopyran ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 2h-1-benzopyran-2-one ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 3h-2-benzopyran-1-one ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain quinoline rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain isoquinoline rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is cinnoline ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is quinazoline ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,8-napthyhridine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 1,7-napththyridine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,5-napththridine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1,6-napthyridine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 1h-2,3-benzoxazine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain anthracene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain phenanthrene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is phenalene ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain fluorene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is carbazole ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain xanthene rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is acridine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is norpinane ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +is 7h-purine ring present | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +does the molecule contain steroid-ring-system rin | 0.0000 | NC(CCCCNCCC(=O)O)C(=O)O +total number of single bonds | 57.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +double bonds count | 4.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +total number of triple bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +total number of quadruple bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +total number of quintuple bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +hextuple bonds count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +total number of one and a half bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +two and a half bonds count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +three and a half bonds count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of four and a half bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +total number of five and a half bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +aromatic bonds count | 16.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of ionic bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of hydrogen bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of three-center bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of dative one-electron bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of dative two-electron bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of zero-order bonds | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +bonds count | 77.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +total number of rotable bonds | 17.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of valence electrons | 264.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +molecular mass | 0.2123 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +carbon atoms ratio | 0.2877 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +percent of hydrogen atoms | 0.3425 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +ratio of nitrogen atoms | 0.0959 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +percent of oxygen atoms | 0.2329 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +total number of carbon atoms | 21.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +total number of hydrogen atoms | 25.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +total number of nitrogen atoms | 7.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of oxygen atoms | 17.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of atoms | 73.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +hydrogen bond acceptors count | 22.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of hydrogen bond donors | 5.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +first principal moments ratio | 0.0375 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +second PMI | 0.0123 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +third principal moments ratio | 0.0178 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +the deviation of a surface or object from a perfect sphere | 0.0375 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +eccentricity | 0.8732 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +first NPR | 0.4873 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +second normalized principal moments ratio | 0.6839 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +radius of gyration of a molecule | 4.6067 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +closeness to a perfect sphere | 0.2524 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of unique environments for carbon | 21.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +unique canonical hydrogen rankings | 21.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of unique environments for nitrogen | 7.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of unique environments for oxygen | 16.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of unique environments for phosphorus | 3.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +unique canonical sulfur rankings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +unique canonical fluorine rankings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of unique environments for chlorine | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of unique environments for bromine | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +unique canonical iodine rankings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of carboxyl groups | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of carbonyl groups | 1.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +ether group count | 2.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +alkanol group count | 3.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of HSR groups | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +halogen group count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of amine groups | 1.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of amide groups | 2.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of ketone groups | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain carboxyl group | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain carbonyl group | 1.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain ether group | 1.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain alkanol group | 1.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain thiol group | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain halogen group | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is amine group present | 1.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain amide group | 1.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain ketone group | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of cyclopropane rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of spiropentane rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +cyclobutane rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of cyclopentane rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +furan rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of thiophene rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +pyrrole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 2h-pyrrole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 3h-pyrrole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of pyrazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +2h-imidazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,2,3-triazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,2,4-triazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,2-dithiole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,3-dithiole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 3h-1,2-oxathiole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +isoxazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +oxazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +thiazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of isothiazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,2,3-oxadiazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,2,5-oxadiazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,3,4-oxadiazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,2,3,4-oxatriazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,2,3,5-oxatriazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,2,4-dioxazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,3,2-dioxazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,3,4-dioxazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,3-oxathiole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of benzene rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of cyclohexane rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 2h-pyran rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +4h-pyran rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +2h-pyran-2-one rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 4h-pyran-4-one rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,2-dioxin rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,3-dioxin rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of pyridine rings | 1.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +pyridazine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +pyrimidine rings count | 1.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of pyrazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of piperazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,3,5-triazine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,2,4-triazine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,2,3-triazine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 4h-1,2-oxazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +2h-1,3-oxazine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 6h-1,3-oxazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +6h-1,2-oxazine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,4-oxazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +2h-1,2-oxazine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 4h-1,4-oxazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,2,5-oxathiazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,2,4-oxadiazine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,3,5-oxadiazine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +morpholine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +azepine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +oxepin rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +thiepin rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 4h-1,2-diazepine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of indene rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +2h-indene rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of benzofuran rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +isobenzofuran rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of benzo-b-thiophene rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +benzo-c-thiophene rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of indole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 3h-indole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1h-indole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +cyclopenta-b-pyridine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +indazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +benzisoxazole rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of benzoxazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 2,1-benzisoxazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +naphthalene rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +octahydronaphthalene rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +2h-1-benzopyran rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +2h-1-benzopyran-2-one rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1h-2-benzopyran-1-one rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of quinoline rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +isoquinoline rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +cinnoline rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of quinazoline rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,8-napthyhridine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +1,7-napththyridine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,5-napththridine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1,6-napthyridine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +4h-3,1-benzoxazine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +anthracene rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of phenanthrene rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +phenalene rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of fluorene rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of carbazole rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of xanthene rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +acridine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of norpinane rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +7h-purine rings count | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of steroid-ring-system rings | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is cyclopropane ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is spiropentane ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain cyclobutane rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is cyclopentane ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain furan rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain thiophene rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain pyrrole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 2h-pyrrole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 3h-pyrrole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain pyrazole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,2,3-triazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,2,4-triazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,2-dithiole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,3-dithiole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 3h-1,2-oxathiole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain isoxazole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain oxazole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain thiazole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is isothiazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,2,4-oxadiazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,3,4-oxadiazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,2,4-dioxazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,3,2-dioxazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,3,4-dioxazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,3-oxathiole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is benzene ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is cyclohexane ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 2h-pyran ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 4h-pyran ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 2h-pyran-2-one ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,2-dioxin rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,3-dioxin ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain pyridine rin | 1.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is pyridazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is pyrimidine ring present | 1.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is pyrazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is piperazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,2,3-triazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 4h-1,2-oxazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 2h-1,3-oxazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 6h-1,3-oxazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 6h-1,2-oxazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,2,5-oxathiazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain morpholine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain azepine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain oxepin rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is thiepin ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 4h-1,2-diazepine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain indene rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 2h-indene ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain benzofuran rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is isobenzofuran ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is benzo-b-thiophene ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain indole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 3h-indole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1h-indole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is indazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is benzisoxazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain benzoxazole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 2,1-benzisoxazole ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is naphthalene ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 2h-1-benzopyran ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is quinoline ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain isoquinoline rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain cinnoline rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is quinazoline ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1,7-napththyridine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 4h-3,1-benzoxazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is anthracene ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is phenanthrene ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain phenalene rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is fluorene ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain carbazole rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain xanthene rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +does the molecule contain acridine rin | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is norpinane ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is 7h-purine ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +is steroid-ring-system ring present | 0.0000 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 +number of single bonds | 34.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of double bonds | 3.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of triple bonds | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of quadruple bonds | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of quintuple bonds | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +total number of hextuple bonds | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of one and a half bonds | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +total number of two and a half bonds | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +total number of three and a half bonds | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +four and a half bonds count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +total number of five and a half bonds | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of aromatic bonds | 6.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of ionic bonds | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +hydrogen bonds count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +total number of three-center bonds | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +total number of dative one-electron bonds | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +dative two-electron bonds count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +zero-order bonds count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of bonds | 43.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of rotable bonds | 4.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of valence electrons | 116.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +mass of a molecule | 0.0900 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +percent of carbon atoms | 0.3902 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +hydrogen atoms ratio | 0.4634 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +ratio of nitrogen atoms | 0.0732 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +ratio of oxygen atoms | 0.0488 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +total number of carbon atoms | 16.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +hydrogen atoms count | 19.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of nitrogen atoms | 3.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of oxygen atoms | 2.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +atoms count | 41.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +hydrogen bond acceptors count | 4.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +hydrogen bond donors count | 1.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +first PMI | 0.0053 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +second principal moments ratio (PMI) | 0.0065 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +third PMI | 0.0074 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +the deviation of a surface or object from a perfect sphere | 0.7828 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +eccentricity | 0.9860 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +first NPR | 0.1667 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +2nd normalized principal moments ratio | 0.8774 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +root-mean-square distance of the atoms from its center of mass | 4.3974 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +spherocity index | 0.0857 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +unique canonical carbon rankings | 14.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of unique environments for hydrogen | 10.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of unique environments for nitrogen | 3.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of unique environments for oxygen | 2.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +unique canonical phosphorus rankings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +unique canonical sulfur rankings | 1.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +unique canonical fluorine rankings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +unique canonical chlorine rankings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of unique environments for bromine | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +unique canonical iodine rankings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of carboxyl groups | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of CO groups | 2.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of C4H10O groups | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of alkanol groups | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of thiol groups | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of halogen groups | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of amine groups | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +amide group count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +ketone group count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain carboxyl group | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain carbonyl group | 1.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain ether group | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain alkanol group | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is thiol group present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is halogen group present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is amine group present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is amide group present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is ketone group present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +cyclopropane rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of spiropentane rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +cyclobutane rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +cyclopentane rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +furan rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +thiophene rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +pyrrole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +2h-pyrrole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 3h-pyrrole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of pyrazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 2h-imidazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1,2,3-triazole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,2,4-triazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,2-dithiole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,3-dithiole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +3h-1,2-oxathiole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +isoxazole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +oxazole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +thiazole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +isothiazole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1,3,2-dioxazole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,3-oxathiole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of benzene rings | 1.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of cyclohexane rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 2h-pyran rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 4h-pyran rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 2h-pyran-2-one rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +4h-pyran-4-one rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1,2-dioxin rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,3-dioxin rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +pyridine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +pyridazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +pyrimidine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +pyrazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of piperazine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1,3,5-triazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1,2,4-triazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1,2,3-triazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +4h-1,2-oxazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +2h-1,3-oxazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +6h-1,3-oxazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,4-oxazine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +2h-1,2-oxazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +4h-1,4-oxazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +morpholine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +azepine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of oxepin rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +thiepin rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of indene rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 2h-indene rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +benzofuran rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +isobenzofuran rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +benzo-b-thiophene rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of benzo-c-thiophene rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of indole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +3h-indole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1h-indole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of indazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of benzisoxazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of benzoxazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of naphthalene rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of octahydronaphthalene rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +2h-1-benzopyran rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of quinoline rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +isoquinoline rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +cinnoline rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of quinazoline rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1,8-napthyhridine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1,7-napththyridine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1,5-napththridine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 1,6-napthyridine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of anthracene rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +phenanthrene rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of phenalene rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of fluorene rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of carbazole rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +xanthene rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +acridine rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of norpinane rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +number of 7h-purine rings | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +steroid-ring-system rings count | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is cyclopropane ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain spiropentane rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is cyclobutane ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is cyclopentane ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain furan rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain thiophene rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain pyrrole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 2h-pyrrole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain pyrazole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 2h-imidazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,2,3-triazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,2,4-triazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,2-dithiole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is isoxazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain oxazole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is thiazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is isothiazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,3-oxathiole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain benzene rin | 1.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is cyclohexane ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 4h-pyran ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is pyridine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain pyridazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is pyrimidine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is pyrazine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain piperazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain morpholine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain azepine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain oxepin rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is thiepin ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain indene rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 2h-indene rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is benzofuran ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain indole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 3h-indole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1h-indole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is indazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is benzoxazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is naphthalene ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is octahydronaphthalene ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 2h-1-benzopyran ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain quinoline rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is isoquinoline ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain cinnoline rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is quinazoline ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,8-napthyhridine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,7-napththyridine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1,6-napthyridine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is anthracene ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is phenanthrene ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is phenalene ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is fluorene ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain carbazole rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is xanthene ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain acridine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain norpinane rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +does the molecule contain 7h-purine rin | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +is steroid-ring-system ring present | 0.0000 | CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1 +total number of single bonds | 21.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +double bonds count | 3.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of triple bonds | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +quadruple bonds count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +total number of quintuple bonds | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +total number of hextuple bonds | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +total number of one and a half bonds | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of two and a half bonds | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +three and a half bonds count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of four and a half bonds | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +five and a half bonds count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of aromatic bonds | 6.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +ionic bonds count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of hydrogen bonds | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of three-center bonds | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +dative one-electron bonds count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of dative two-electron bonds | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of zero-order bonds | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of bonds | 30.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +total number of rotable bonds | 6.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +valence electrons count | 102.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +molecular weight | 0.0770 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +carbon atoms ratio | 0.4000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +percent of hydrogen atoms | 0.3667 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +ratio of nitrogen atoms | 0.0667 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +percent of oxygen atoms | 0.0667 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +total number of carbon atoms | 12.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of hydrogen atoms | 11.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of nitrogen atoms | 2.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of oxygen atoms | 2.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +total number of atoms | 30.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +hydrogen bond acceptors count | 4.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +hydrogen bond donors count | 1.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +first principal moments ratio | 0.0039 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +2nd principal moments ratio | 0.0036 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +third PMI | 0.0043 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +the geometric deviation of a TRISO particle from a perfect sphere | 0.4902 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +eccentricity | 0.9774 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +first normalized principal moments ratio | 0.2113 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +second NPR | 0.8344 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +RMS distance of the molecule's atoms from its center of mass | 3.6085 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +spherocity index | 0.0724 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of unique environments for carbon | 12.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of unique environments for hydrogen | 7.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of unique environments for nitrogen | 2.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of unique environments for oxygen | 2.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of unique environments for phosphorus | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of unique environments for sulfur | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of unique environments for fluorine | 1.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of unique environments for chlorine | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of unique environments for bromine | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +unique canonical iodine rankings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +carboxyl group count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +carbonyl group count | 1.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of C4H10O groups | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of alkanol groups | 1.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +thiol group count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of halogen groups | 3.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +amine group count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +amide group count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +ketone group count | 1.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is carboxyl group present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is carbonyl group present | 1.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain ether group | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is alkanol group present | 1.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain thiol group | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain halogen group | 1.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain amine group | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is amide group present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is ketone group present | 1.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +cyclopropane rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +spiropentane rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of cyclobutane rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of cyclopentane rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +furan rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +thiophene rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of pyrrole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 2h-pyrrole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 3h-pyrrole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of pyrazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 2h-imidazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,2,3-triazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,2,4-triazole rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,2-dithiole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,3-dithiole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 3h-1,2-oxathiole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +isoxazole rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of oxazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +thiazole rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +isothiazole rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,2,3-oxadiazole rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,2,4-oxadiazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,2,5-oxadiazole rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,3,4-oxadiazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,2,3,5-oxatriazole rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,2,4-dioxazole rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,3,2-dioxazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,3,4-dioxazole rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,3-oxathiole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of benzene rings | 1.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of cyclohexane rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 2h-pyran rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 4h-pyran rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 2h-pyran-2-one rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +4h-pyran-4-one rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,2-dioxin rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,3-dioxin rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of pyridine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +pyridazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of pyrimidine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of pyrazine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of piperazine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,3,5-triazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,2,4-triazine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,2,3-triazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +4h-1,2-oxazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +2h-1,3-oxazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +6h-1,3-oxazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +6h-1,2-oxazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,4-oxazine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +2h-1,2-oxazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 4h-1,4-oxazine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,2,5-oxathiazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,2,6-oxathiazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,2,4-oxadiazine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,3,5-oxadiazine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +morpholine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +azepine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +oxepin rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +thiepin rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +4h-1,2-diazepine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of indene rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +2h-indene rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +benzofuran rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +isobenzofuran rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +benzo-b-thiophene rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +benzo-c-thiophene rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of indole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 3h-indole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1h-indole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of cyclopenta-b-pyridine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of indazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +benzisoxazole rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of benzoxazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +2,1-benzisoxazole rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +naphthalene rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of octahydronaphthalene rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +2h-1-benzopyran rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +2h-1-benzopyran-2-one rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1h-2-benzopyran-1-one rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +quinoline rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of isoquinoline rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of cinnoline rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of quinazoline rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,8-napthyhridine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,7-napththyridine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1,5-napththridine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 1,6-napthyridine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +2h-1,4-benzoxazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +1h-2,3-benzoxazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of 4h-3,1-benzoxazine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +2h-1,2-benzoxazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +4h-1,3-benzoxazine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +anthracene rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +phenanthrene rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +phenalene rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of fluorene rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of carbazole rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +xanthene rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of acridine rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +number of norpinane rings | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +7h-purine rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +steroid-ring-system rings count | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is cyclopropane ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain spiropentane rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain cyclobutane rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain cyclopentane rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is furan ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is thiophene ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is pyrrole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 2h-pyrrole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 3h-pyrrole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is pyrazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 2h-imidazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,2,3-triazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,2,4-triazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,3-dithiole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 3h-1,2-oxathiole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is isoxazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is oxazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain thiazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is isothiazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,3,4-dioxazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain benzene rin | 1.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is cyclohexane ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 2h-pyran rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 4h-pyran ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,2-dioxin ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,3-dioxin ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain pyridine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is pyridazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain pyrimidine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is pyrazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain piperazine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,3,5-triazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,2,4-triazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,2,3-triazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 2h-1,3-oxazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 6h-1,2-oxazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,4-oxazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 2h-1,2-oxazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,2,5-oxathiazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,3,5-oxadiazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is morpholine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is azepine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is oxepin ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain thiepin rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 4h-1,2-diazepine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is indene ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 2h-indene ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain benzofuran rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain isobenzofuran rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is benzo-b-thiophene ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain indole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 3h-indole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1h-indole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is indazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is benzisoxazole ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain benzoxazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is naphthalene ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is octahydronaphthalene ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is quinoline ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain isoquinoline rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain cinnoline rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain quinazoline rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,7-napththyridine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1,5-napththridine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 1h-2,3-benzoxazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 2h-1,2-benzoxazine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain anthracene rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is phenanthrene ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain phenalene rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is fluorene ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain carbazole rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is xanthene ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain acridine rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain norpinane rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +is 7h-purine ring present | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +does the molecule contain steroid-ring-system rin | 0.0000 | CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O +single bonds count | 8.0000 | N#Cc1nc(-c2ccsc2)oc1N +total number of double bonds | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +triple bonds count | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of quadruple bonds | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +quintuple bonds count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +hextuple bonds count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +one and a half bonds count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +total number of two and a half bonds | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +three and a half bonds count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of four and a half bonds | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +five and a half bonds count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of aromatic bonds | 10.0000 | N#Cc1nc(-c2ccsc2)oc1N +total number of ionic bonds | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +hydrogen bonds count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of three-center bonds | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +dative one-electron bonds count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +dative two-electron bonds count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +zero-order bonds count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +total number of bonds | 19.0000 | N#Cc1nc(-c2ccsc2)oc1N +rotable bonds count | 2.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of valence electrons | 64.0000 | N#Cc1nc(-c2ccsc2)oc1N +mass of a molecule | 0.0535 | N#Cc1nc(-c2ccsc2)oc1N +percent of carbon atoms | 0.4444 | N#Cc1nc(-c2ccsc2)oc1N +percent of hydrogen atoms | 0.2778 | N#Cc1nc(-c2ccsc2)oc1N +nitrogen atoms ratio | 0.1667 | N#Cc1nc(-c2ccsc2)oc1N +oxygen atoms ratio | 0.0556 | N#Cc1nc(-c2ccsc2)oc1N +carbon atoms count | 8.0000 | N#Cc1nc(-c2ccsc2)oc1N +hydrogen atoms count | 5.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of nitrogen atoms | 3.0000 | N#Cc1nc(-c2ccsc2)oc1N +total number of oxygen atoms | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +total number of atoms | 18.0000 | N#Cc1nc(-c2ccsc2)oc1N +total number of hydrogen bond acceptors | 5.0000 | N#Cc1nc(-c2ccsc2)oc1N +total number of hydrogen bond donors | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +first PMI | 0.0013 | N#Cc1nc(-c2ccsc2)oc1N +second principal moments ratio (PMI) | 0.0018 | N#Cc1nc(-c2ccsc2)oc1N +third PMI | 0.0021 | N#Cc1nc(-c2ccsc2)oc1N +asphericity of a molecule | 0.6123 | N#Cc1nc(-c2ccsc2)oc1N +eccentricity of a molecule | 0.9895 | N#Cc1nc(-c2ccsc2)oc1N +1st normalized principal moments ratio | 0.1446 | N#Cc1nc(-c2ccsc2)oc1N +second normalized principal moments ratio | 0.8555 | N#Cc1nc(-c2ccsc2)oc1N +radius of gyration of a molecule | 3.0186 | N#Cc1nc(-c2ccsc2)oc1N +closeness to a perfect sphere | 0.0010 | N#Cc1nc(-c2ccsc2)oc1N +number of unique environments for carbon | 8.0000 | N#Cc1nc(-c2ccsc2)oc1N +unique canonical hydrogen rankings | 4.0000 | N#Cc1nc(-c2ccsc2)oc1N +unique canonical nitrogen rankings | 3.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of unique environments for oxygen | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +unique canonical phosphorus rankings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of unique environments for sulfur | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +unique canonical fluorine rankings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of unique environments for chlorine | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of unique environments for bromine | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of unique environments for iodine | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +carboxyl group count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of carbonyl groups | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of ether groups | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of alkanol groups | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of thiol groups | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of halogen groups | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +amine group count | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of amide groups | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of ketone groups | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is carboxyl group present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is carbonyl group present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain ether group | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is alkanol group present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain thiol group | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is halogen group present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain amine group | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain amide group | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain ketone group | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +cyclopropane rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +spiropentane rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of cyclobutane rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +cyclopentane rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +furan rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of thiophene rings | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of pyrrole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +2h-pyrrole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 3h-pyrrole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of pyrazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 2h-imidazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,2,3-triazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,2,4-triazole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,2-dithiole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,3-dithiole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +3h-1,2-oxathiole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of isoxazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of oxazole rings | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of thiazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +isothiazole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,2,3-oxadiazole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,2,4-oxadiazole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,2,5-oxadiazole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,3,4-oxadiazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,2,3,4-oxatriazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,2,3,5-oxatriazole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 3h-1,2,3-dioxazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,2,4-dioxazole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,3,2-dioxazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,3,4-dioxazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +5h-1,2,5-oxathiazole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,3-oxathiole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of benzene rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +cyclohexane rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 2h-pyran rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 4h-pyran rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +2h-pyran-2-one rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +4h-pyran-4-one rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,2-dioxin rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,3-dioxin rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of pyridine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of pyridazine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +pyrimidine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +pyrazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of piperazine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,3,5-triazine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,2,4-triazine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,2,3-triazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 4h-1,2-oxazine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +2h-1,3-oxazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +6h-1,3-oxazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +6h-1,2-oxazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,4-oxazine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +2h-1,2-oxazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +4h-1,4-oxazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,2,5-oxathiazine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,2,6-oxathiazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,2,4-oxadiazine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,3,5-oxadiazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +morpholine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +azepine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +oxepin rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of thiepin rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 4h-1,2-diazepine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +indene rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 2h-indene rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of benzofuran rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of isobenzofuran rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of benzo-b-thiophene rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of benzo-c-thiophene rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of indole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +3h-indole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1h-indole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of cyclopenta-b-pyridine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of pyrano-3,4-b--pyrrole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of indazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of benzisoxazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +benzoxazole rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 2,1-benzisoxazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of naphthalene rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of octahydronaphthalene rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +2h-1-benzopyran rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 2h-1-benzopyran-2-one rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +4h-1-benzopyran-4-one rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1h-2-benzopyran-1-one rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 3h-2-benzopyran-1-one rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of quinoline rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +isoquinoline rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of cinnoline rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +quinazoline rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,8-napthyhridine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 1,7-napththyridine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,5-napththridine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1,6-napthyridine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +2h-1,3-benzoxazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +2h-1,4-benzoxazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +1h-2,3-benzoxazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +4h-3,1-benzoxazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +2h-1,2-benzoxazine rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 4h-1,3-benzoxazine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of anthracene rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +phenanthrene rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +phenalene rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of fluorene rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of carbazole rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of xanthene rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of acridine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +norpinane rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +number of 7h-purine rings | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +steroid-ring-system rings count | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain cyclopropane rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain spiropentane rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is cyclobutane ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is cyclopentane ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain furan rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is thiophene ring present | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +is pyrrole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 2h-pyrrole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 3h-pyrrole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain pyrazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 2h-imidazole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,2,3-triazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1,2,4-triazole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,2-dithiole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1,3-dithiole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 3h-1,2-oxathiole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is isoxazole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain oxazole rin | 1.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain thiazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain isothiazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1,2,3,4-oxatriazole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1,3-oxathiole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain benzene rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain cyclohexane rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 2h-pyran rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 4h-pyran ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 2h-pyran-2-one ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 4h-pyran-4-one rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,2-dioxin rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1,3-dioxin ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is pyridine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain pyridazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain pyrimidine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is pyrazine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain piperazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,3,5-triazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,2,4-triazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1,2,3-triazine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 2h-1,3-oxazine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1,4-oxazine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 4h-1,4-oxazine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1,2,5-oxathiazine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain morpholine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is azepine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain oxepin rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain thiepin rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 4h-1,2-diazepine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain indene rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 2h-indene ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain benzofuran rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is isobenzofuran ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain benzo-b-thiophene rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain benzo-c-thiophene rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is indole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 3h-indole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1h-indole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is cyclopenta-b-pyridine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is pyrano-3,4-b--pyrrole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is indazole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain benzisoxazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is benzoxazole ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain naphthalene rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain octahydronaphthalene rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 2h-1-benzopyran ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1h-2-benzopyran-1-one ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 3h-2-benzopyran-1-one ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain quinoline rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is isoquinoline ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is cinnoline ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is quinazoline ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,8-napthyhridine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1,7-napththyridine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1,5-napththridine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 1,6-napthyridine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 2h-1,4-benzoxazine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 4h-3,1-benzoxazine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 2h-1,2-benzoxazine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is 4h-1,3-benzoxazine ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is anthracene ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is phenanthrene ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is phenalene ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is fluorene ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain carbazole rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is xanthene ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain acridine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +is norpinane ring present | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain 7h-purine rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +does the molecule contain steroid-ring-system rin | 0.0000 | N#Cc1nc(-c2ccsc2)oc1N +total number of single bonds | 31.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +total number of double bonds | 3.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +triple bonds count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +total number of quadruple bonds | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of quintuple bonds | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of hextuple bonds | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +total number of one and a half bonds | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of two and a half bonds | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +three and a half bonds count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +four and a half bonds count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +five and a half bonds count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of aromatic bonds | 11.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +total number of ionic bonds | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +hydrogen bonds count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +total number of three-center bonds | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +total number of dative one-electron bonds | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +dative two-electron bonds count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of zero-order bonds | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of bonds | 45.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +total number of rotable bonds | 11.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +total number of valence electrons | 132.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +molecular mass | 0.1059 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +ratio of carbon atoms | 0.3182 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +percent of hydrogen atoms | 0.4545 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +nitrogen atoms ratio | 0.0909 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +ratio of oxygen atoms | 0.0909 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +total number of carbon atoms | 14.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +hydrogen atoms count | 20.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +nitrogen atoms count | 4.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +oxygen atoms count | 4.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +atoms count | 44.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +hydrogen bond acceptors count | 7.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of hydrogen bond donors | 1.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +first PMI | 0.0084 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +second PMI | 0.0052 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +third principal moments ratio | 0.0057 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +asphericity of a molecule | 0.3088 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +eccentricity of a molecule | 0.9408 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +first normalized principal moments ratio | 0.3390 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +2nd normalized principal moments ratio | 0.9107 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +radius of gyration of a molecule | 3.7449 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +spherocity index | 0.3954 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +unique canonical carbon rankings | 12.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of unique environments for hydrogen | 9.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +unique canonical nitrogen rankings | 4.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +unique canonical oxygen rankings | 2.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +unique canonical phosphorus rankings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +unique canonical sulfur rankings | 2.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of unique environments for fluorine | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +unique canonical chlorine rankings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of unique environments for bromine | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +unique canonical iodine rankings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +carboxyl group count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +carbonyl group count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of C4H10O groups | 2.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +alkanol group count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +thiol group count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +halogen group count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of amine groups | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +amide group count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of ketone groups | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is carboxyl group present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain carbonyl group | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is ether group present | 1.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain alkanol group | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain thiol group | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is halogen group present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is amine group present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain amide group | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain ketone group | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of cyclopropane rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of spiropentane rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of cyclobutane rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +cyclopentane rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +furan rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of thiophene rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +pyrrole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +2h-pyrrole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 3h-pyrrole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of pyrazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +2h-imidazole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,2,3-triazole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,2,4-triazole rings | 1.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,2-dithiole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,3-dithiole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 3h-1,2-oxathiole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +isoxazole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +oxazole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of thiazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +isothiazole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,2,3-oxadiazole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,2,4-oxadiazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,2,5-oxadiazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,3,4-oxadiazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,2,3,4-oxatriazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,2,3,5-oxatriazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 3h-1,2,3-dioxazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,2,4-dioxazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,3,2-dioxazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,3,4-dioxazole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +5h-1,2,5-oxathiazole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,3-oxathiole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of benzene rings | 1.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +cyclohexane rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +2h-pyran rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 4h-pyran rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 2h-pyran-2-one rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 4h-pyran-4-one rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,2-dioxin rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,3-dioxin rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of pyridine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +pyridazine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +pyrimidine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of pyrazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +piperazine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,3,5-triazine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,2,4-triazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,2,3-triazine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 4h-1,2-oxazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 2h-1,3-oxazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +6h-1,3-oxazine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +6h-1,2-oxazine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,4-oxazine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 2h-1,2-oxazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 4h-1,4-oxazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,2,5-oxathiazine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,2,6-oxathiazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,2,4-oxadiazine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1,3,5-oxadiazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of morpholine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of azepine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +oxepin rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +thiepin rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +4h-1,2-diazepine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +indene rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 2h-indene rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +benzofuran rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +isobenzofuran rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of benzo-b-thiophene rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +benzo-c-thiophene rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +indole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +3h-indole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1h-indole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +cyclopenta-b-pyridine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of indazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of benzisoxazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of benzoxazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 2,1-benzisoxazole rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +naphthalene rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of octahydronaphthalene rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +2h-1-benzopyran rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +2h-1-benzopyran-2-one rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +4h-1-benzopyran-4-one rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 1h-2-benzopyran-1-one rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +3h-2-benzopyran-1-one rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of quinoline rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of isoquinoline rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +cinnoline rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +quinazoline rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,8-napthyhridine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,7-napththyridine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,5-napththridine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1,6-napthyridine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +2h-1,3-benzoxazine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 2h-1,4-benzoxazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +1h-2,3-benzoxazine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 4h-3,1-benzoxazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 2h-1,2-benzoxazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of 4h-1,3-benzoxazine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +anthracene rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +phenanthrene rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of phenalene rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of fluorene rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +carbazole rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +xanthene rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of acridine rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of norpinane rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +7h-purine rings count | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +number of steroid-ring-system rings | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain cyclopropane rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain spiropentane rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is cyclobutane ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is cyclopentane ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain furan rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is thiophene ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is pyrrole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 2h-pyrrole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 3h-pyrrole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain pyrazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 2h-imidazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2,3-triazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2,4-triazole rin | 1.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2-dithiole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,3-dithiole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain isoxazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is oxazole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain thiazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain isothiazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1,3,4-oxadiazole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1,2,3,4-oxatriazole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1,2,4-dioxazole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1,3,4-dioxazole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,3-oxathiole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain benzene rin | 1.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is cyclohexane ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 2h-pyran ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 4h-pyran rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 2h-pyran-2-one ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2-dioxin rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1,3-dioxin ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain pyridine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is pyridazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain pyrimidine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is pyrazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain piperazine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1,3,5-triazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2,4-triazine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1,2,3-triazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 2h-1,3-oxazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 6h-1,3-oxazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1,4-oxazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 4h-1,4-oxazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1,3,5-oxadiazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain morpholine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain azepine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain oxepin rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain thiepin rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is indene ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 2h-indene rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain benzofuran rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is isobenzofuran ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain benzo-b-thiophene rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is benzo-c-thiophene ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is indole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 3h-indole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1h-indole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is cyclopenta-b-pyridine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain indazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain benzisoxazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain benzoxazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is naphthalene ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is octahydronaphthalene ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 3h-2-benzopyran-1-one ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain quinoline rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain isoquinoline rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain cinnoline rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain quinazoline rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 1,7-napththyridine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,5-napththridine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1,6-napthyridine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 2h-1,3-benzoxazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 4h-3,1-benzoxazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 2h-1,2-benzoxazine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain anthracene rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is phenanthrene ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain phenalene rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain fluorene rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is carbazole ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain xanthene rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is acridine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +does the molecule contain norpinane rin | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is 7h-purine ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +is steroid-ring-system ring present | 0.0000 | COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC +single bonds count | 38.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +total number of double bonds | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +total number of triple bonds | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +quadruple bonds count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of quintuple bonds | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of hextuple bonds | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of one and a half bonds | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +two and a half bonds count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +three and a half bonds count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +four and a half bonds count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +total number of five and a half bonds | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of aromatic bonds | 17.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +total number of ionic bonds | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +total number of hydrogen bonds | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of three-center bonds | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +total number of dative one-electron bonds | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +total number of dative two-electron bonds | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of zero-order bonds | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of bonds | 56.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +rotable bonds count | 10.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +valence electrons count | 164.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +molecular weight | 0.1233 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +ratio of carbon atoms | 0.4074 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +ratio of hydrogen atoms | 0.4259 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +ratio of nitrogen atoms | 0.0741 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +ratio of oxygen atoms | 0.0370 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of carbon atoms | 22.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of hydrogen atoms | 23.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +nitrogen atoms count | 4.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of oxygen atoms | 2.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +atoms count | 54.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +total number of hydrogen bond acceptors | 5.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of hydrogen bond donors | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +1st principal moments ratio | 0.0113 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +second principal moments ratio (PMI) | 0.0111 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +third PMI | 0.0120 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +the deviation of a surface or object from a perfect sphere | 0.7918 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +eccentricity of a molecule | 0.9762 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +first normalized principal moments ratio | 0.2167 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +second NPR | 0.9159 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +root-mean-square distance of the atoms from its center of mass | 4.9136 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +spherocity index | 0.1388 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +unique canonical carbon rankings | 20.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of unique environments for hydrogen | 15.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of unique environments for nitrogen | 4.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of unique environments for oxygen | 2.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of unique environments for phosphorus | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +unique canonical sulfur rankings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +unique canonical fluorine rankings | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of unique environments for chlorine | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of unique environments for bromine | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of unique environments for iodine | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of carboxyl groups | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of CO groups | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of C4H10O groups | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +alkanol group count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of HSR groups | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +halogen group count | 3.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +amine group count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +amide group count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of ketone groups | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is carboxyl group present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain carbonyl group | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is ether group present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain alkanol group | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is thiol group present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is halogen group present | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain amine group | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain amide group | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is ketone group present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +cyclopropane rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +spiropentane rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +cyclobutane rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +cyclopentane rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +furan rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +thiophene rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +pyrrole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +2h-pyrrole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +3h-pyrrole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +pyrazole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 2h-imidazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,2,3-triazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,2,4-triazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +1,2-dithiole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,3-dithiole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +3h-1,2-oxathiole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +isoxazole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +oxazole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +thiazole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +isothiazole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +1,2,3-oxadiazole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,3,4-oxadiazole rings | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,2,4-dioxazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,3,2-dioxazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,3,4-dioxazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +1,3-oxathiole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +benzene rings count | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +cyclohexane rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +2h-pyran rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +4h-pyran rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +2h-pyran-2-one rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +4h-pyran-4-one rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +1,2-dioxin rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,3-dioxin rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +pyridine rings count | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of pyridazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of pyrimidine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of pyrazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of piperazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +1,3,5-triazine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +1,2,4-triazine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,2,3-triazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 4h-1,2-oxazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 2h-1,3-oxazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +6h-1,3-oxazine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +6h-1,2-oxazine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,4-oxazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 2h-1,2-oxazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 4h-1,4-oxazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +morpholine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +azepine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of oxepin rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +thiepin rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +4h-1,2-diazepine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +indene rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +2h-indene rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of benzofuran rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of isobenzofuran rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +benzo-b-thiophene rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +benzo-c-thiophene rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of indole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +3h-indole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +1h-indole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +cyclopenta-b-pyridine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +indazole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +benzisoxazole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of benzoxazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 2,1-benzisoxazole rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +naphthalene rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +octahydronaphthalene rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 2h-1-benzopyran rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of quinoline rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of isoquinoline rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +cinnoline rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of quinazoline rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,8-napthyhridine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +1,7-napththyridine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1,5-napththridine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +1,6-napthyridine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +2h-1,3-benzoxazine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +4h-3,1-benzoxazine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +anthracene rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +phenanthrene rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of phenalene rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +fluorene rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +carbazole rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of xanthene rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +acridine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +norpinane rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +7h-purine rings count | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +number of steroid-ring-system rings | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain cyclopropane rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain spiropentane rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is cyclobutane ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain cyclopentane rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain furan rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain thiophene rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is pyrrole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 2h-pyrrole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 3h-pyrrole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is pyrazole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,2,3-triazole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,2,4-triazole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,3-dithiole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is isoxazole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is oxazole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain thiazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is isothiazole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,3,4-oxadiazole ring present | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,2,4-dioxazole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,3-oxathiole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is benzene ring present | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain cyclohexane rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 2h-pyran rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 4h-pyran rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is pyridine ring present | 1.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is pyridazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain pyrimidine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is pyrazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is piperazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,2,4-triazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 4h-1,2-oxazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 6h-1,2-oxazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 2h-1,2-oxazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 4h-1,4-oxazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain morpholine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is azepine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain oxepin rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is thiepin ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is indene ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 2h-indene ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is benzofuran ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain isobenzofuran rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is benzo-b-thiophene ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain indole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 3h-indole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1h-indole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain indazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain benzisoxazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain benzoxazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is naphthalene ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is octahydronaphthalene ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 2h-1-benzopyran ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain quinoline rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain isoquinoline rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain cinnoline rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is quinazoline ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,8-napthyhridine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,7-napththyridine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,5-napththridine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 1,6-napthyridine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain anthracene rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain phenanthrene rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain phenalene rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain fluorene rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is carbazole ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain xanthene rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain acridine rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain norpinane rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +is 7h-purine ring present | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F +single bonds count | 47.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of double bonds | 4.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +triple bonds count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +quadruple bonds count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of quintuple bonds | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +hextuple bonds count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of one and a half bonds | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +two and a half bonds count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +total number of three and a half bonds | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of four and a half bonds | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of five and a half bonds | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +aromatic bonds count | 18.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +ionic bonds count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +hydrogen bonds count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +total number of three-center bonds | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of dative one-electron bonds | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +total number of dative two-electron bonds | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of zero-order bonds | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of bonds | 69.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of rotable bonds | 12.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +valence electrons count | 200.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +molecular mass | 0.1548 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +carbon atoms ratio | 0.4242 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +ratio of hydrogen atoms | 0.4242 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +nitrogen atoms ratio | 0.0152 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +oxygen atoms ratio | 0.1061 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +total number of carbon atoms | 28.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +hydrogen atoms count | 28.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +nitrogen atoms count | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +oxygen atoms count | 7.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +atoms count | 66.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +total number of hydrogen bond acceptors | 7.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +total number of hydrogen bond donors | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1st principal moments ratio | 0.0227 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +second principal moments ratio (PMI) | 0.0078 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +third principal moments ratio | 0.0107 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +the geometric deviation of a TRISO particle from a perfect sphere | 0.1158 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +eccentricity | 0.8711 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +first normalized principal moments ratio | 0.4911 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +second NPR | 0.7249 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +radius of gyration of a molecule | 4.2170 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +closeness to a perfect sphere | 0.2724 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +unique canonical carbon rankings | 23.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +unique canonical hydrogen rankings | 15.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +unique canonical nitrogen rankings | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of unique environments for oxygen | 5.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +unique canonical phosphorus rankings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +unique canonical sulfur rankings | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of unique environments for fluorine | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of unique environments for chlorine | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of unique environments for bromine | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +unique canonical iodine rankings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of carboxyl groups | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +carbonyl group count | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +ether group count | 3.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of alkanol groups | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of HSR groups | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of halogen groups | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +amine group count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of amide groups | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +ketone group count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is carboxyl group present | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain carbonyl group | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain ether group | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is alkanol group present | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is thiol group present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain halogen group | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is amine group present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is amide group present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is ketone group present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +cyclopropane rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +spiropentane rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of cyclobutane rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +cyclopentane rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of furan rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +thiophene rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of pyrrole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 2h-pyrrole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +3h-pyrrole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +pyrazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 2h-imidazole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 1,2,3-triazole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 1,2,4-triazole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2-dithiole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 1,3-dithiole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 3h-1,2-oxathiole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of isoxazole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of oxazole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of thiazole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of isothiazole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 1,2,3-oxadiazole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2,4-oxadiazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2,5-oxadiazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,3,4-oxadiazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2,3,4-oxatriazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2,3,5-oxatriazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2,4-dioxazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,3,2-dioxazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 1,3,4-dioxazole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 1,3-oxathiole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of benzene rings | 3.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +cyclohexane rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +2h-pyran rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 4h-pyran rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 2h-pyran-2-one rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 4h-pyran-4-one rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2-dioxin rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,3-dioxin rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of pyridine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of pyridazine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +pyrimidine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of pyrazine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +piperazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,3,5-triazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2,4-triazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2,3-triazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 4h-1,2-oxazine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +2h-1,3-oxazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +6h-1,3-oxazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +6h-1,2-oxazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 1,4-oxazine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +2h-1,2-oxazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +4h-1,4-oxazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 1,2,5-oxathiazine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2,6-oxathiazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2,4-oxadiazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 1,3,5-oxadiazine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of morpholine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +azepine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of oxepin rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of thiepin rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 4h-1,2-diazepine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of indene rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 2h-indene rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of benzofuran rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of isobenzofuran rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +benzo-b-thiophene rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of benzo-c-thiophene rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +indole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 3h-indole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1h-indole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +cyclopenta-b-pyridine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +pyrano-3,4-b--pyrrole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +indazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +benzisoxazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of benzoxazole rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +2,1-benzisoxazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of naphthalene rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +octahydronaphthalene rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +2h-1-benzopyran rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 2h-1-benzopyran-2-one rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +4h-1-benzopyran-4-one rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1h-2-benzopyran-1-one rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +3h-2-benzopyran-1-one rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +quinoline rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of isoquinoline rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +cinnoline rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of quinazoline rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 1,8-napthyhridine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,7-napththyridine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,5-napththridine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1,6-napthyridine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +1h-2,3-benzoxazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +4h-3,1-benzoxazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +2h-1,2-benzoxazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +4h-1,3-benzoxazine rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of anthracene rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +phenanthrene rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +phenalene rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of fluorene rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +carbazole rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of xanthene rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of acridine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +norpinane rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +number of 7h-purine rings | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +steroid-ring-system rings count | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain cyclopropane rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is spiropentane ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is cyclobutane ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain cyclopentane rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain furan rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain thiophene rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is pyrrole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 2h-pyrrole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 3h-pyrrole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is pyrazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 2h-imidazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,2,3-triazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain isoxazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain oxazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is thiazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain isothiazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,2,4-oxadiazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,3,4-oxadiazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,2,4-dioxazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,3,2-dioxazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,3,4-dioxazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain benzene rin | 1.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain cyclohexane rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 2h-pyran rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 4h-pyran rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 2h-pyran-2-one ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 4h-pyran-4-one ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,3-dioxin ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is pyridine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain pyridazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain pyrimidine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain pyrazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain piperazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,3,5-triazine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,2,4-triazine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,2,3-triazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 4h-1,2-oxazine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 6h-1,3-oxazine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 6h-1,2-oxazine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,4-oxazine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,2,5-oxathiazine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,2,6-oxathiazine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is morpholine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is azepine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain oxepin rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain thiepin rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 4h-1,2-diazepine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is indene ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 2h-indene rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain benzofuran rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain isobenzofuran rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain benzo-b-thiophene rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain benzo-c-thiophene rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain indole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 3h-indole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1h-indole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is cyclopenta-b-pyridine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is indazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain benzisoxazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is benzoxazole ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain naphthalene rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is octahydronaphthalene ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 2h-1-benzopyran ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is quinoline ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is isoquinoline ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is cinnoline ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain quinazoline rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,7-napththyridine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,5-napththridine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 2h-1,4-benzoxazine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is anthracene ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain phenanthrene rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is phenalene ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain fluorene rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain carbazole rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +is xanthene ring present | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain acridine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain norpinane rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain 7h-purine rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +does the molecule contain steroid-ring-system rin | 0.0000 | COc1cc(C2CC=C(C(=O)O)C(c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC +total number of single bonds | 20.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +total number of double bonds | 2.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +triple bonds count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of quadruple bonds | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +total number of quintuple bonds | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +hextuple bonds count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +one and a half bonds count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +total number of two and a half bonds | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +three and a half bonds count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +total number of four and a half bonds | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of five and a half bonds | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of aromatic bonds | 17.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +total number of ionic bonds | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +total number of hydrogen bonds | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +total number of three-center bonds | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of dative one-electron bonds | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of dative two-electron bonds | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of zero-order bonds | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +bonds count | 39.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +rotable bonds count | 4.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +valence electrons count | 110.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +molecular weight | 0.0831 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +ratio of carbon atoms | 0.4595 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +hydrogen atoms ratio | 0.4054 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +nitrogen atoms ratio | 0.0811 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +ratio of oxygen atoms | 0.0541 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +total number of carbon atoms | 17.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of hydrogen atoms | 15.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of nitrogen atoms | 3.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +total number of oxygen atoms | 2.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +atoms count | 37.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of hydrogen bond acceptors | 4.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +hydrogen bond donors count | 1.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +first PMI | 0.0056 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +second PMI | 0.0039 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +2nd principal moments ratio (PMI) | 0.0045 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +asphericity of a molecule | 0.3471 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +eccentricity of a molecule | 0.9580 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +first NPR | 0.2869 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +second NPR | 0.8614 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +radius of gyration of a molecule | 3.6527 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +spherocity index of a molecule | 0.2688 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +unique canonical carbon rankings | 15.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +unique canonical hydrogen rankings | 11.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of unique environments for nitrogen | 3.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +unique canonical oxygen rankings | 2.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +unique canonical phosphorus rankings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +unique canonical sulfur rankings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +unique canonical fluorine rankings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +unique canonical chlorine rankings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of unique environments for bromine | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +unique canonical iodine rankings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of carboxyl groups | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +carbonyl group count | 1.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of C4H10O groups | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of alkanol groups | 1.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of thiol groups | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +halogen group count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of amine groups | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +amide group count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of ketone groups | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain carboxyl group | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain carbonyl group | 1.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain ether group | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is alkanol group present | 1.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is thiol group present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is halogen group present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain amine group | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is amide group present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is ketone group present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of cyclopropane rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +spiropentane rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of cyclobutane rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +cyclopentane rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +furan rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of thiophene rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +pyrrole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 2h-pyrrole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 3h-pyrrole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +pyrazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +2h-imidazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,2,3-triazole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,2,4-triazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,2-dithiole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,3-dithiole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +isoxazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of oxazole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +thiazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +isothiazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,2,3-oxadiazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,3,4-oxadiazole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,2,3,5-oxatriazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,2,4-dioxazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,3,2-dioxazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,3,4-dioxazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,3-oxathiole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +benzene rings count | 2.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +cyclohexane rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +2h-pyran rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +4h-pyran rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +2h-pyran-2-one rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +4h-pyran-4-one rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,2-dioxin rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,3-dioxin rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +pyridine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of pyridazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +pyrimidine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of pyrazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of piperazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,3,5-triazine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,2,4-triazine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,2,3-triazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 2h-1,3-oxazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 6h-1,3-oxazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +6h-1,2-oxazine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,4-oxazine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 2h-1,2-oxazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 4h-1,4-oxazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,2,6-oxathiazine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of morpholine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of azepine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of oxepin rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of thiepin rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 4h-1,2-diazepine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +indene rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 2h-indene rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of benzofuran rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +isobenzofuran rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +benzo-b-thiophene rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +benzo-c-thiophene rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +indole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 3h-indole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1h-indole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +cyclopenta-b-pyridine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +indazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +benzisoxazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of benzoxazole rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +2,1-benzisoxazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of naphthalene rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +octahydronaphthalene rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 2h-1-benzopyran rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +4h-1-benzopyran-4-one rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1h-2-benzopyran-1-one rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +quinoline rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +isoquinoline rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of cinnoline rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of quinazoline rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,7-napththyridine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1,5-napththridine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 1,6-napthyridine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +1h-2,3-benzoxazine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +4h-3,1-benzoxazine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +4h-1,3-benzoxazine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +anthracene rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +phenanthrene rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of phenalene rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of fluorene rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +carbazole rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +xanthene rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +acridine rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of norpinane rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +number of 7h-purine rings | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +steroid-ring-system rings count | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain cyclopropane rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is spiropentane ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is cyclobutane ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is cyclopentane ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is furan ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is thiophene ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is pyrrole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is pyrazole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,2,3-triazole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,2,4-triazole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,2-dithiole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,3-dithiole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is isoxazole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is oxazole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain thiazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is isothiazole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,3,4-oxadiazole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,3-oxathiole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain benzene rin | 1.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain cyclohexane rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 2h-pyran ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 4h-pyran ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 2h-pyran-2-one ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 4h-pyran-4-one ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,3-dioxin ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain pyridine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is pyridazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is pyrimidine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain pyrazine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is piperazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,3,5-triazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 4h-1,2-oxazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 6h-1,3-oxazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,4-oxazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 4h-1,4-oxazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,3,5-oxadiazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is morpholine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is azepine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is oxepin ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is thiepin ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain indene rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 2h-indene rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is benzofuran ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain isobenzofuran rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is indole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 3h-indole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1h-indole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is indazole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain benzisoxazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is benzoxazole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is naphthalene ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is quinoline ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain isoquinoline rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain cinnoline rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain quinazoline rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1,6-napthyridine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain anthracene rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is phenanthrene ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is phenalene ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +does the molecule contain fluorene rin | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is carbazole ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is xanthene ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is acridine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is norpinane ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is 7h-purine ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +is steroid-ring-system ring present | 0.0000 | Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1 +total number of single bonds | 8.0000 | Cn1ccnc1O +double bonds count | 0.0000 | Cn1ccnc1O +number of triple bonds | 0.0000 | Cn1ccnc1O +total number of quadruple bonds | 0.0000 | Cn1ccnc1O +total number of quintuple bonds | 0.0000 | Cn1ccnc1O +total number of hextuple bonds | 0.0000 | Cn1ccnc1O +total number of one and a half bonds | 0.0000 | Cn1ccnc1O +total number of two and a half bonds | 0.0000 | Cn1ccnc1O +three and a half bonds count | 0.0000 | Cn1ccnc1O +total number of four and a half bonds | 0.0000 | Cn1ccnc1O +five and a half bonds count | 0.0000 | Cn1ccnc1O +total number of aromatic bonds | 5.0000 | Cn1ccnc1O +number of ionic bonds | 0.0000 | Cn1ccnc1O +total number of hydrogen bonds | 0.0000 | Cn1ccnc1O +number of three-center bonds | 0.0000 | Cn1ccnc1O +dative one-electron bonds count | 0.0000 | Cn1ccnc1O +dative two-electron bonds count | 0.0000 | Cn1ccnc1O +total number of zero-order bonds | 0.0000 | Cn1ccnc1O +bonds count | 13.0000 | Cn1ccnc1O +number of rotable bonds | 2.0000 | Cn1ccnc1O +total number of valence electrons | 38.0000 | Cn1ccnc1O +molecular mass | 0.0266 | Cn1ccnc1O +ratio of carbon atoms | 0.3077 | Cn1ccnc1O +percent of hydrogen atoms | 0.4615 | Cn1ccnc1O +ratio of nitrogen atoms | 0.1538 | Cn1ccnc1O +oxygen atoms ratio | 0.0769 | Cn1ccnc1O +number of carbon atoms | 4.0000 | Cn1ccnc1O +number of hydrogen atoms | 6.0000 | Cn1ccnc1O +total number of nitrogen atoms | 2.0000 | Cn1ccnc1O +oxygen atoms count | 1.0000 | Cn1ccnc1O +number of atoms | 13.0000 | Cn1ccnc1O +hydrogen bond acceptors count | 3.0000 | Cn1ccnc1O +total number of hydrogen bond donors | 1.0000 | Cn1ccnc1O +first principal moments ratio | 0.0007 | Cn1ccnc1O +2nd principal moments ratio | 0.0002 | Cn1ccnc1O +third principal moments ratio | 0.0003 | Cn1ccnc1O +the deviation of a surface or object from a perfect sphere | 0.2443 | Cn1ccnc1O +eccentricity of a molecule | 0.8775 | Cn1ccnc1O +1st normalized principal moments ratio | 0.4796 | Cn1ccnc1O +second normalized principal moments ratio | 0.5327 | Cn1ccnc1O +root-mean-square distance of the atoms from its center of mass | 1.6496 | Cn1ccnc1O +spherocity index | 0.0851 | Cn1ccnc1O +number of unique environments for carbon | 4.0000 | Cn1ccnc1O +number of unique environments for hydrogen | 4.0000 | Cn1ccnc1O +unique canonical nitrogen rankings | 2.0000 | Cn1ccnc1O +unique canonical oxygen rankings | 1.0000 | Cn1ccnc1O +unique canonical phosphorus rankings | 0.0000 | Cn1ccnc1O +unique canonical sulfur rankings | 0.0000 | Cn1ccnc1O +unique canonical fluorine rankings | 0.0000 | Cn1ccnc1O +unique canonical chlorine rankings | 0.0000 | Cn1ccnc1O +number of unique environments for bromine | 0.0000 | Cn1ccnc1O +unique canonical iodine rankings | 0.0000 | Cn1ccnc1O +number of carboxyl groups | 0.0000 | Cn1ccnc1O +number of carbonyl groups | 0.0000 | Cn1ccnc1O +number of ether groups | 0.0000 | Cn1ccnc1O +alkanol group count | 1.0000 | Cn1ccnc1O +number of HSR groups | 0.0000 | Cn1ccnc1O +halogen group count | 0.0000 | Cn1ccnc1O +amine group count | 0.0000 | Cn1ccnc1O +number of amide groups | 0.0000 | Cn1ccnc1O +number of ketone groups | 0.0000 | Cn1ccnc1O +does the molecule contain carboxyl group | 0.0000 | Cn1ccnc1O +is carbonyl group present | 0.0000 | Cn1ccnc1O +does the molecule contain ether group | 0.0000 | Cn1ccnc1O +is alkanol group present | 1.0000 | Cn1ccnc1O +is thiol group present | 0.0000 | Cn1ccnc1O +is halogen group present | 0.0000 | Cn1ccnc1O +does the molecule contain amine group | 0.0000 | Cn1ccnc1O +is amide group present | 0.0000 | Cn1ccnc1O +does the molecule contain ketone group | 0.0000 | Cn1ccnc1O +number of cyclopropane rings | 0.0000 | Cn1ccnc1O +spiropentane rings count | 0.0000 | Cn1ccnc1O +number of cyclobutane rings | 0.0000 | Cn1ccnc1O +number of cyclopentane rings | 0.0000 | Cn1ccnc1O +furan rings count | 0.0000 | Cn1ccnc1O +number of thiophene rings | 0.0000 | Cn1ccnc1O +number of pyrrole rings | 0.0000 | Cn1ccnc1O +2h-pyrrole rings count | 0.0000 | Cn1ccnc1O +number of 3h-pyrrole rings | 0.0000 | Cn1ccnc1O +pyrazole rings count | 0.0000 | Cn1ccnc1O +2h-imidazole rings count | 0.0000 | Cn1ccnc1O +1,2,3-triazole rings count | 0.0000 | Cn1ccnc1O +1,2,4-triazole rings count | 0.0000 | Cn1ccnc1O +1,2-dithiole rings count | 0.0000 | Cn1ccnc1O +number of 1,3-dithiole rings | 0.0000 | Cn1ccnc1O +3h-1,2-oxathiole rings count | 0.0000 | Cn1ccnc1O +isoxazole rings count | 0.0000 | Cn1ccnc1O +number of oxazole rings | 0.0000 | Cn1ccnc1O +thiazole rings count | 0.0000 | Cn1ccnc1O +isothiazole rings count | 0.0000 | Cn1ccnc1O +number of 1,2,3-oxadiazole rings | 0.0000 | Cn1ccnc1O +1,2,4-oxadiazole rings count | 0.0000 | Cn1ccnc1O +1,2,5-oxadiazole rings count | 0.0000 | Cn1ccnc1O +number of 1,3,4-oxadiazole rings | 0.0000 | Cn1ccnc1O +1,2,3,4-oxatriazole rings count | 0.0000 | Cn1ccnc1O +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cn1ccnc1O +3h-1,2,3-dioxazole rings count | 0.0000 | Cn1ccnc1O +1,2,4-dioxazole rings count | 0.0000 | Cn1ccnc1O +number of 1,3,2-dioxazole rings | 0.0000 | Cn1ccnc1O +number of 1,3,4-dioxazole rings | 0.0000 | Cn1ccnc1O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cn1ccnc1O +number of 1,3-oxathiole rings | 0.0000 | Cn1ccnc1O +number of benzene rings | 0.0000 | Cn1ccnc1O +number of cyclohexane rings | 0.0000 | Cn1ccnc1O +2h-pyran rings count | 0.0000 | Cn1ccnc1O +number of 4h-pyran rings | 0.0000 | Cn1ccnc1O +number of 2h-pyran-2-one rings | 0.0000 | Cn1ccnc1O +4h-pyran-4-one rings count | 0.0000 | Cn1ccnc1O +number of 1,2-dioxin rings | 0.0000 | Cn1ccnc1O +1,3-dioxin rings count | 0.0000 | Cn1ccnc1O +pyridine rings count | 0.0000 | Cn1ccnc1O +number of pyridazine rings | 0.0000 | Cn1ccnc1O +number of pyrimidine rings | 0.0000 | Cn1ccnc1O +number of pyrazine rings | 0.0000 | Cn1ccnc1O +number of piperazine rings | 0.0000 | Cn1ccnc1O +1,3,5-triazine rings count | 0.0000 | Cn1ccnc1O +1,2,4-triazine rings count | 0.0000 | Cn1ccnc1O +1,2,3-triazine rings count | 0.0000 | Cn1ccnc1O +number of 4h-1,2-oxazine rings | 0.0000 | Cn1ccnc1O +number of 2h-1,3-oxazine rings | 0.0000 | Cn1ccnc1O +number of 6h-1,3-oxazine rings | 0.0000 | Cn1ccnc1O +number of 6h-1,2-oxazine rings | 0.0000 | Cn1ccnc1O +number of 1,4-oxazine rings | 0.0000 | Cn1ccnc1O +number of 2h-1,2-oxazine rings | 0.0000 | Cn1ccnc1O +number of 4h-1,4-oxazine rings | 0.0000 | Cn1ccnc1O +1,2,5-oxathiazine rings count | 0.0000 | Cn1ccnc1O +1,2,6-oxathiazine rings count | 0.0000 | Cn1ccnc1O +number of 1,2,4-oxadiazine rings | 0.0000 | Cn1ccnc1O +number of 1,3,5-oxadiazine rings | 0.0000 | Cn1ccnc1O +morpholine rings count | 0.0000 | Cn1ccnc1O +azepine rings count | 0.0000 | Cn1ccnc1O +oxepin rings count | 0.0000 | Cn1ccnc1O +number of thiepin rings | 0.0000 | Cn1ccnc1O +number of 4h-1,2-diazepine rings | 0.0000 | Cn1ccnc1O +indene rings count | 0.0000 | Cn1ccnc1O +number of 2h-indene rings | 0.0000 | Cn1ccnc1O +number of benzofuran rings | 0.0000 | Cn1ccnc1O +number of isobenzofuran rings | 0.0000 | Cn1ccnc1O +number of benzo-b-thiophene rings | 0.0000 | Cn1ccnc1O +benzo-c-thiophene rings count | 0.0000 | Cn1ccnc1O +indole rings count | 0.0000 | Cn1ccnc1O +3h-indole rings count | 0.0000 | Cn1ccnc1O +number of 1h-indole rings | 0.0000 | Cn1ccnc1O +cyclopenta-b-pyridine rings count | 0.0000 | Cn1ccnc1O +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cn1ccnc1O +indazole rings count | 0.0000 | Cn1ccnc1O +benzisoxazole rings count | 0.0000 | Cn1ccnc1O +number of benzoxazole rings | 0.0000 | Cn1ccnc1O +2,1-benzisoxazole rings count | 0.0000 | Cn1ccnc1O +naphthalene rings count | 0.0000 | Cn1ccnc1O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cn1ccnc1O +number of octahydronaphthalene rings | 0.0000 | Cn1ccnc1O +number of 2h-1-benzopyran rings | 0.0000 | Cn1ccnc1O +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cn1ccnc1O +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cn1ccnc1O +1h-2-benzopyran-1-one rings count | 0.0000 | Cn1ccnc1O +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cn1ccnc1O +number of quinoline rings | 0.0000 | Cn1ccnc1O +number of isoquinoline rings | 0.0000 | Cn1ccnc1O +cinnoline rings count | 0.0000 | Cn1ccnc1O +quinazoline rings count | 0.0000 | Cn1ccnc1O +1,8-napthyhridine rings count | 0.0000 | Cn1ccnc1O +1,7-napththyridine rings count | 0.0000 | Cn1ccnc1O +number of 1,5-napththridine rings | 0.0000 | Cn1ccnc1O +1,6-napthyridine rings count | 0.0000 | Cn1ccnc1O +2h-1,3-benzoxazine rings count | 0.0000 | Cn1ccnc1O +2h-1,4-benzoxazine rings count | 0.0000 | Cn1ccnc1O +number of 1h-2,3-benzoxazine rings | 0.0000 | Cn1ccnc1O +4h-3,1-benzoxazine rings count | 0.0000 | Cn1ccnc1O +2h-1,2-benzoxazine rings count | 0.0000 | Cn1ccnc1O +4h-1,3-benzoxazine rings count | 0.0000 | Cn1ccnc1O +number of anthracene rings | 0.0000 | Cn1ccnc1O +number of phenanthrene rings | 0.0000 | Cn1ccnc1O +number of phenalene rings | 0.0000 | Cn1ccnc1O +fluorene rings count | 0.0000 | Cn1ccnc1O +carbazole rings count | 0.0000 | Cn1ccnc1O +xanthene rings count | 0.0000 | Cn1ccnc1O +number of acridine rings | 0.0000 | Cn1ccnc1O +number of norpinane rings | 0.0000 | Cn1ccnc1O +number of 7h-purine rings | 0.0000 | Cn1ccnc1O +steroid-ring-system rings count | 0.0000 | Cn1ccnc1O +is cyclopropane ring present | 0.0000 | Cn1ccnc1O +does the molecule contain spiropentane rin | 0.0000 | Cn1ccnc1O +is cyclobutane ring present | 0.0000 | Cn1ccnc1O +does the molecule contain cyclopentane rin | 0.0000 | Cn1ccnc1O +is furan ring present | 0.0000 | Cn1ccnc1O +is thiophene ring present | 0.0000 | Cn1ccnc1O +does the molecule contain pyrrole rin | 0.0000 | Cn1ccnc1O +does the molecule contain 2h-pyrrole rin | 0.0000 | Cn1ccnc1O +is 3h-pyrrole ring present | 0.0000 | Cn1ccnc1O +does the molecule contain pyrazole rin | 0.0000 | Cn1ccnc1O +is 2h-imidazole ring present | 0.0000 | Cn1ccnc1O +is 1,2,3-triazole ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cn1ccnc1O +does the molecule contain 1,2-dithiole rin | 0.0000 | Cn1ccnc1O +is 1,3-dithiole ring present | 0.0000 | Cn1ccnc1O +is 3h-1,2-oxathiole ring present | 0.0000 | Cn1ccnc1O +does the molecule contain isoxazole rin | 0.0000 | Cn1ccnc1O +does the molecule contain oxazole rin | 0.0000 | Cn1ccnc1O +does the molecule contain thiazole rin | 0.0000 | Cn1ccnc1O +is isothiazole ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cn1ccnc1O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cn1ccnc1O +is 1,2,5-oxadiazole ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cn1ccnc1O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cn1ccnc1O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cn1ccnc1O +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cn1ccnc1O +is 1,2,4-dioxazole ring present | 0.0000 | Cn1ccnc1O +is 1,3,2-dioxazole ring present | 0.0000 | Cn1ccnc1O +is 1,3,4-dioxazole ring present | 0.0000 | Cn1ccnc1O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cn1ccnc1O +does the molecule contain benzene rin | 0.0000 | Cn1ccnc1O +is cyclohexane ring present | 0.0000 | Cn1ccnc1O +is 2h-pyran ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 4h-pyran rin | 0.0000 | Cn1ccnc1O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cn1ccnc1O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cn1ccnc1O +does the molecule contain 1,2-dioxin rin | 0.0000 | Cn1ccnc1O +is 1,3-dioxin ring present | 0.0000 | Cn1ccnc1O +is pyridine ring present | 0.0000 | Cn1ccnc1O +is pyridazine ring present | 0.0000 | Cn1ccnc1O +does the molecule contain pyrimidine rin | 0.0000 | Cn1ccnc1O +is pyrazine ring present | 0.0000 | Cn1ccnc1O +is piperazine ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cn1ccnc1O +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cn1ccnc1O +is 1,2,3-triazine ring present | 0.0000 | Cn1ccnc1O +is 4h-1,2-oxazine ring present | 0.0000 | Cn1ccnc1O +is 2h-1,3-oxazine ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cn1ccnc1O +is 6h-1,2-oxazine ring present | 0.0000 | Cn1ccnc1O +is 1,4-oxazine ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cn1ccnc1O +is 4h-1,4-oxazine ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cn1ccnc1O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cn1ccnc1O +is 1,2,4-oxadiazine ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cn1ccnc1O +does the molecule contain morpholine rin | 0.0000 | Cn1ccnc1O +does the molecule contain azepine rin | 0.0000 | Cn1ccnc1O +is oxepin ring present | 0.0000 | Cn1ccnc1O +is thiepin ring present | 0.0000 | Cn1ccnc1O +is 4h-1,2-diazepine ring present | 0.0000 | Cn1ccnc1O +is indene ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 2h-indene rin | 0.0000 | Cn1ccnc1O +does the molecule contain benzofuran rin | 0.0000 | Cn1ccnc1O +does the molecule contain isobenzofuran rin | 0.0000 | Cn1ccnc1O +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cn1ccnc1O +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cn1ccnc1O +is indole ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 3h-indole rin | 0.0000 | Cn1ccnc1O +is 1h-indole ring present | 0.0000 | Cn1ccnc1O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cn1ccnc1O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cn1ccnc1O +is indazole ring present | 0.0000 | Cn1ccnc1O +does the molecule contain benzisoxazole rin | 0.0000 | Cn1ccnc1O +does the molecule contain benzoxazole rin | 0.0000 | Cn1ccnc1O +is 2,1-benzisoxazole ring present | 0.0000 | Cn1ccnc1O +is naphthalene ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cn1ccnc1O +is octahydronaphthalene ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cn1ccnc1O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cn1ccnc1O +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cn1ccnc1O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cn1ccnc1O +does the molecule contain quinoline rin | 0.0000 | Cn1ccnc1O +is isoquinoline ring present | 0.0000 | Cn1ccnc1O +does the molecule contain cinnoline rin | 0.0000 | Cn1ccnc1O +does the molecule contain quinazoline rin | 0.0000 | Cn1ccnc1O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cn1ccnc1O +is 1,7-napththyridine ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 1,5-napththridine rin | 0.0000 | Cn1ccnc1O +is 1,6-napthyridine ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cn1ccnc1O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cn1ccnc1O +is 1h-2,3-benzoxazine ring present | 0.0000 | Cn1ccnc1O +is 4h-3,1-benzoxazine ring present | 0.0000 | Cn1ccnc1O +is 2h-1,2-benzoxazine ring present | 0.0000 | Cn1ccnc1O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cn1ccnc1O +is anthracene ring present | 0.0000 | Cn1ccnc1O +is phenanthrene ring present | 0.0000 | Cn1ccnc1O +does the molecule contain phenalene rin | 0.0000 | Cn1ccnc1O +is fluorene ring present | 0.0000 | Cn1ccnc1O +does the molecule contain carbazole rin | 0.0000 | Cn1ccnc1O +is xanthene ring present | 0.0000 | Cn1ccnc1O +is acridine ring present | 0.0000 | Cn1ccnc1O +does the molecule contain norpinane rin | 0.0000 | Cn1ccnc1O +does the molecule contain 7h-purine rin | 0.0000 | Cn1ccnc1O +is steroid-ring-system ring present | 0.0000 | Cn1ccnc1O +single bonds count | 53.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of double bonds | 3.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +triple bonds count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +total number of quadruple bonds | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of quintuple bonds | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of hextuple bonds | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of one and a half bonds | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of two and a half bonds | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +three and a half bonds count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of four and a half bonds | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of five and a half bonds | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +aromatic bonds count | 12.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +ionic bonds count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +hydrogen bonds count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +three-center bonds count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +total number of dative one-electron bonds | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +dative two-electron bonds count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of zero-order bonds | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +total number of bonds | 68.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +total number of rotable bonds | 11.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +total number of valence electrons | 182.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +mass of a molecule | 0.1340 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +percent of carbon atoms | 0.3846 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +hydrogen atoms ratio | 0.4769 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +nitrogen atoms ratio | 0.0462 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +ratio of oxygen atoms | 0.0923 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +carbon atoms count | 25.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +total number of hydrogen atoms | 31.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of nitrogen atoms | 3.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of oxygen atoms | 6.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +total number of atoms | 65.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +hydrogen bond acceptors count | 7.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of hydrogen bond donors | 1.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +first principal moments ratio | 0.0098 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +second PMI | 0.0167 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +third principal moments ratio | 0.0181 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +the geometric deviation of a TRISO particle from a perfect sphere | 0.7781 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +eccentricity | 0.9921 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +first NPR | 0.1251 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +second normalized principal moments ratio | 0.9150 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +root-mean-square distance of the atoms from its center of mass | 5.6587 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +spherocity index | 0.1125 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +unique canonical carbon rankings | 22.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of unique environments for hydrogen | 16.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of unique environments for nitrogen | 3.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +unique canonical oxygen rankings | 5.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +unique canonical phosphorus rankings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +unique canonical sulfur rankings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of unique environments for fluorine | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +unique canonical chlorine rankings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of unique environments for bromine | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of unique environments for iodine | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +carboxyl group count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of CO groups | 2.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of C4H10O groups | 3.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +alkanol group count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of HSR groups | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +halogen group count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of amine groups | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of amide groups | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +ketone group count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain carboxyl group | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain carbonyl group | 1.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is ether group present | 1.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain alkanol group | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain thiol group | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is halogen group present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is amine group present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain amide group | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain ketone group | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +cyclopropane rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +spiropentane rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +cyclobutane rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of cyclopentane rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of furan rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +thiophene rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +pyrrole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 2h-pyrrole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +3h-pyrrole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of pyrazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +2h-imidazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,2,3-triazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,2,4-triazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,2-dithiole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,3-dithiole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +3h-1,2-oxathiole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of isoxazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of oxazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of thiazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +isothiazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,2,3-oxadiazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,2,4-oxadiazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,2,5-oxadiazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,3,4-oxadiazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,2,3,4-oxatriazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,2,3,5-oxatriazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,2,4-dioxazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,3,2-dioxazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,3,4-dioxazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,3-oxathiole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +benzene rings count | 1.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +cyclohexane rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +2h-pyran rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +4h-pyran rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +2h-pyran-2-one rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 4h-pyran-4-one rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,2-dioxin rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,3-dioxin rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of pyridine rings | 1.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +pyridazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of pyrimidine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +pyrazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +piperazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,3,5-triazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,2,4-triazine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,2,3-triazine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +4h-1,2-oxazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +2h-1,3-oxazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +6h-1,3-oxazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +6h-1,2-oxazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,4-oxazine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +2h-1,2-oxazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 4h-1,4-oxazine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,2,5-oxathiazine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,2,6-oxathiazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,2,4-oxadiazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,3,5-oxadiazine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +morpholine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +azepine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of oxepin rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of thiepin rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 4h-1,2-diazepine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of indene rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +2h-indene rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +benzofuran rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of isobenzofuran rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of benzo-b-thiophene rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of benzo-c-thiophene rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of indole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +3h-indole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1h-indole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of cyclopenta-b-pyridine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +indazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of benzisoxazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +benzoxazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +2,1-benzisoxazole rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +naphthalene rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of octahydronaphthalene rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 2h-1-benzopyran rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 2h-1-benzopyran-2-one rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +4h-1-benzopyran-4-one rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +quinoline rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +isoquinoline rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +cinnoline rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of quinazoline rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,8-napthyhridine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +1,7-napththyridine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,5-napththridine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1,6-napthyridine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 1h-2,3-benzoxazine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +4h-3,1-benzoxazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of 2h-1,2-benzoxazine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +4h-1,3-benzoxazine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of anthracene rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +phenanthrene rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of phenalene rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +fluorene rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of carbazole rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of xanthene rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +number of acridine rings | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +norpinane rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +7h-purine rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +steroid-ring-system rings count | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is cyclopropane ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is spiropentane ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is cyclobutane ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain cyclopentane rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is furan ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is thiophene ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is pyrrole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 2h-pyrrole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 3h-pyrrole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is pyrazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 2h-imidazole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,2,3-triazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,2,4-triazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,2-dithiole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain isoxazole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is oxazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain thiazole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is isothiazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,2,3-oxadiazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,3,4-oxadiazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,2,3,5-oxatriazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,3,2-dioxazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,3,4-dioxazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,3-oxathiole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain benzene rin | 1.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain cyclohexane rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 2h-pyran rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 4h-pyran ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 2h-pyran-2-one ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 4h-pyran-4-one ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,2-dioxin ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,3-dioxin rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is pyridine ring present | 1.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain pyridazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain pyrimidine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain pyrazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain piperazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,3,5-triazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,2,4-triazine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,2,3-triazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 4h-1,2-oxazine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 2h-1,3-oxazine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 6h-1,3-oxazine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 6h-1,2-oxazine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,4-oxazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 4h-1,4-oxazine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,2,5-oxathiazine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,2,4-oxadiazine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain morpholine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain azepine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain oxepin rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain thiepin rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain indene rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 2h-indene ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is benzofuran ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain isobenzofuran rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain benzo-b-thiophene rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain benzo-c-thiophene rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain indole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 3h-indole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1h-indole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is cyclopenta-b-pyridine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is indazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain benzisoxazole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is benzoxazole ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain naphthalene rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain octahydronaphthalene rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 2h-1-benzopyran ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 4h-1-benzopyran-4-one ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 3h-2-benzopyran-1-one ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is quinoline ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain isoquinoline rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is cinnoline ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain quinazoline rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,8-napthyhridine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 1,7-napththyridine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,5-napththridine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is 4h-1,3-benzoxazine ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain anthracene rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain phenanthrene rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain phenalene rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is fluorene ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain carbazole rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain xanthene rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain acridine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain norpinane rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +does the molecule contain 7h-purine rin | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +is steroid-ring-system ring present | 0.0000 | COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC +total number of single bonds | 17.0000 | OC1CC2CC2N1 +number of double bonds | 0.0000 | OC1CC2CC2N1 +triple bonds count | 0.0000 | OC1CC2CC2N1 +quadruple bonds count | 0.0000 | OC1CC2CC2N1 +total number of quintuple bonds | 0.0000 | OC1CC2CC2N1 +number of hextuple bonds | 0.0000 | OC1CC2CC2N1 +number of one and a half bonds | 0.0000 | OC1CC2CC2N1 +total number of two and a half bonds | 0.0000 | OC1CC2CC2N1 +number of three and a half bonds | 0.0000 | OC1CC2CC2N1 +number of four and a half bonds | 0.0000 | OC1CC2CC2N1 +total number of five and a half bonds | 0.0000 | OC1CC2CC2N1 +total number of aromatic bonds | 0.0000 | OC1CC2CC2N1 +total number of ionic bonds | 0.0000 | OC1CC2CC2N1 +number of hydrogen bonds | 0.0000 | OC1CC2CC2N1 +number of three-center bonds | 0.0000 | OC1CC2CC2N1 +dative one-electron bonds count | 0.0000 | OC1CC2CC2N1 +number of dative two-electron bonds | 0.0000 | OC1CC2CC2N1 +total number of zero-order bonds | 0.0000 | OC1CC2CC2N1 +bonds count | 17.0000 | OC1CC2CC2N1 +total number of rotable bonds | 1.0000 | OC1CC2CC2N1 +valence electrons count | 40.0000 | OC1CC2CC2N1 +molecular weight | 0.0269 | OC1CC2CC2N1 +percent of carbon atoms | 0.3125 | OC1CC2CC2N1 +percent of hydrogen atoms | 0.5625 | OC1CC2CC2N1 +percent of nitrogen atoms | 0.0625 | OC1CC2CC2N1 +percent of oxygen atoms | 0.0625 | OC1CC2CC2N1 +total number of carbon atoms | 5.0000 | OC1CC2CC2N1 +number of hydrogen atoms | 9.0000 | OC1CC2CC2N1 +nitrogen atoms count | 1.0000 | OC1CC2CC2N1 +number of oxygen atoms | 1.0000 | OC1CC2CC2N1 +atoms count | 16.0000 | OC1CC2CC2N1 +number of hydrogen bond acceptors | 2.0000 | OC1CC2CC2N1 +total number of hydrogen bond donors | 2.0000 | OC1CC2CC2N1 +first PMI | 0.0005 | OC1CC2CC2N1 +second PMI | 0.0003 | OC1CC2CC2N1 +third principal moments ratio | 0.0003 | OC1CC2CC2N1 +asphericity of a molecule | 0.1193 | OC1CC2CC2N1 +eccentricity of a molecule | 0.9445 | OC1CC2CC2N1 +first normalized principal moments ratio | 0.3285 | OC1CC2CC2N1 +2nd normalized principal moments ratio | 0.8334 | OC1CC2CC2N1 +root-mean-square distance of the atoms from its center of mass | 1.6955 | OC1CC2CC2N1 +closeness to a perfect sphere | 0.5243 | OC1CC2CC2N1 +number of unique environments for carbon | 5.0000 | OC1CC2CC2N1 +number of unique environments for hydrogen | 7.0000 | OC1CC2CC2N1 +unique canonical nitrogen rankings | 1.0000 | OC1CC2CC2N1 +unique canonical oxygen rankings | 1.0000 | OC1CC2CC2N1 +unique canonical phosphorus rankings | 0.0000 | OC1CC2CC2N1 +unique canonical sulfur rankings | 0.0000 | OC1CC2CC2N1 +unique canonical fluorine rankings | 0.0000 | OC1CC2CC2N1 +unique canonical chlorine rankings | 0.0000 | OC1CC2CC2N1 +unique canonical bromine rankings | 0.0000 | OC1CC2CC2N1 +unique canonical iodine rankings | 0.0000 | OC1CC2CC2N1 +carboxyl group count | 0.0000 | OC1CC2CC2N1 +number of CO groups | 0.0000 | OC1CC2CC2N1 +number of C4H10O groups | 0.0000 | OC1CC2CC2N1 +alkanol group count | 1.0000 | OC1CC2CC2N1 +thiol group count | 0.0000 | OC1CC2CC2N1 +halogen group count | 0.0000 | OC1CC2CC2N1 +amine group count | 1.0000 | OC1CC2CC2N1 +number of amide groups | 0.0000 | OC1CC2CC2N1 +number of ketone groups | 0.0000 | OC1CC2CC2N1 +is carboxyl group present | 0.0000 | OC1CC2CC2N1 +is carbonyl group present | 0.0000 | OC1CC2CC2N1 +does the molecule contain ether group | 0.0000 | OC1CC2CC2N1 +does the molecule contain alkanol group | 1.0000 | OC1CC2CC2N1 +does the molecule contain thiol group | 0.0000 | OC1CC2CC2N1 +is halogen group present | 0.0000 | OC1CC2CC2N1 +does the molecule contain amine group | 1.0000 | OC1CC2CC2N1 +is amide group present | 0.0000 | OC1CC2CC2N1 +does the molecule contain ketone group | 0.0000 | OC1CC2CC2N1 +cyclopropane rings count | 1.0000 | OC1CC2CC2N1 +number of spiropentane rings | 0.0000 | OC1CC2CC2N1 +cyclobutane rings count | 0.0000 | OC1CC2CC2N1 +cyclopentane rings count | 0.0000 | OC1CC2CC2N1 +number of furan rings | 0.0000 | OC1CC2CC2N1 +thiophene rings count | 0.0000 | OC1CC2CC2N1 +pyrrole rings count | 0.0000 | OC1CC2CC2N1 +2h-pyrrole rings count | 0.0000 | OC1CC2CC2N1 +number of 3h-pyrrole rings | 0.0000 | OC1CC2CC2N1 +number of pyrazole rings | 0.0000 | OC1CC2CC2N1 +number of 2h-imidazole rings | 0.0000 | OC1CC2CC2N1 +number of 1,2,3-triazole rings | 0.0000 | OC1CC2CC2N1 +number of 1,2,4-triazole rings | 0.0000 | OC1CC2CC2N1 +1,2-dithiole rings count | 0.0000 | OC1CC2CC2N1 +1,3-dithiole rings count | 0.0000 | OC1CC2CC2N1 +3h-1,2-oxathiole rings count | 0.0000 | OC1CC2CC2N1 +number of isoxazole rings | 0.0000 | OC1CC2CC2N1 +oxazole rings count | 0.0000 | OC1CC2CC2N1 +thiazole rings count | 0.0000 | OC1CC2CC2N1 +number of isothiazole rings | 0.0000 | OC1CC2CC2N1 +number of 1,2,3-oxadiazole rings | 0.0000 | OC1CC2CC2N1 +number of 1,2,4-oxadiazole rings | 0.0000 | OC1CC2CC2N1 +number of 1,2,5-oxadiazole rings | 0.0000 | OC1CC2CC2N1 +number of 1,3,4-oxadiazole rings | 0.0000 | OC1CC2CC2N1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | OC1CC2CC2N1 +1,2,3,5-oxatriazole rings count | 0.0000 | OC1CC2CC2N1 +3h-1,2,3-dioxazole rings count | 0.0000 | OC1CC2CC2N1 +number of 1,2,4-dioxazole rings | 0.0000 | OC1CC2CC2N1 +1,3,2-dioxazole rings count | 0.0000 | OC1CC2CC2N1 +number of 1,3,4-dioxazole rings | 0.0000 | OC1CC2CC2N1 +5h-1,2,5-oxathiazole rings count | 0.0000 | OC1CC2CC2N1 +1,3-oxathiole rings count | 0.0000 | OC1CC2CC2N1 +benzene rings count | 0.0000 | OC1CC2CC2N1 +cyclohexane rings count | 0.0000 | OC1CC2CC2N1 +2h-pyran rings count | 0.0000 | OC1CC2CC2N1 +number of 4h-pyran rings | 0.0000 | OC1CC2CC2N1 +2h-pyran-2-one rings count | 0.0000 | OC1CC2CC2N1 +4h-pyran-4-one rings count | 0.0000 | OC1CC2CC2N1 +number of 1,2-dioxin rings | 0.0000 | OC1CC2CC2N1 +1,3-dioxin rings count | 0.0000 | OC1CC2CC2N1 +pyridine rings count | 0.0000 | OC1CC2CC2N1 +number of pyridazine rings | 0.0000 | OC1CC2CC2N1 +pyrimidine rings count | 0.0000 | OC1CC2CC2N1 +number of pyrazine rings | 0.0000 | OC1CC2CC2N1 +number of piperazine rings | 0.0000 | OC1CC2CC2N1 +number of 1,3,5-triazine rings | 0.0000 | OC1CC2CC2N1 +1,2,4-triazine rings count | 0.0000 | OC1CC2CC2N1 +1,2,3-triazine rings count | 0.0000 | OC1CC2CC2N1 +4h-1,2-oxazine rings count | 0.0000 | OC1CC2CC2N1 +number of 2h-1,3-oxazine rings | 0.0000 | OC1CC2CC2N1 +number of 6h-1,3-oxazine rings | 0.0000 | OC1CC2CC2N1 +6h-1,2-oxazine rings count | 0.0000 | OC1CC2CC2N1 +1,4-oxazine rings count | 0.0000 | OC1CC2CC2N1 +2h-1,2-oxazine rings count | 0.0000 | OC1CC2CC2N1 +4h-1,4-oxazine rings count | 0.0000 | OC1CC2CC2N1 +number of 1,2,5-oxathiazine rings | 0.0000 | OC1CC2CC2N1 +1,2,6-oxathiazine rings count | 0.0000 | OC1CC2CC2N1 +number of 1,2,4-oxadiazine rings | 0.0000 | OC1CC2CC2N1 +1,3,5-oxadiazine rings count | 0.0000 | OC1CC2CC2N1 +morpholine rings count | 0.0000 | OC1CC2CC2N1 +number of azepine rings | 0.0000 | OC1CC2CC2N1 +oxepin rings count | 0.0000 | OC1CC2CC2N1 +number of thiepin rings | 0.0000 | OC1CC2CC2N1 +number of 4h-1,2-diazepine rings | 0.0000 | OC1CC2CC2N1 +indene rings count | 0.0000 | OC1CC2CC2N1 +number of 2h-indene rings | 0.0000 | OC1CC2CC2N1 +benzofuran rings count | 0.0000 | OC1CC2CC2N1 +isobenzofuran rings count | 0.0000 | OC1CC2CC2N1 +number of benzo-b-thiophene rings | 0.0000 | OC1CC2CC2N1 +number of benzo-c-thiophene rings | 0.0000 | OC1CC2CC2N1 +number of indole rings | 0.0000 | OC1CC2CC2N1 +3h-indole rings count | 0.0000 | OC1CC2CC2N1 +number of 1h-indole rings | 0.0000 | OC1CC2CC2N1 +number of cyclopenta-b-pyridine rings | 0.0000 | OC1CC2CC2N1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | OC1CC2CC2N1 +indazole rings count | 0.0000 | OC1CC2CC2N1 +benzisoxazole rings count | 0.0000 | OC1CC2CC2N1 +number of benzoxazole rings | 0.0000 | OC1CC2CC2N1 +2,1-benzisoxazole rings count | 0.0000 | OC1CC2CC2N1 +naphthalene rings count | 0.0000 | OC1CC2CC2N1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | OC1CC2CC2N1 +octahydronaphthalene rings count | 0.0000 | OC1CC2CC2N1 +2h-1-benzopyran rings count | 0.0000 | OC1CC2CC2N1 +2h-1-benzopyran-2-one rings count | 0.0000 | OC1CC2CC2N1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | OC1CC2CC2N1 +1h-2-benzopyran-1-one rings count | 0.0000 | OC1CC2CC2N1 +3h-2-benzopyran-1-one rings count | 0.0000 | OC1CC2CC2N1 +quinoline rings count | 0.0000 | OC1CC2CC2N1 +number of isoquinoline rings | 0.0000 | OC1CC2CC2N1 +cinnoline rings count | 0.0000 | OC1CC2CC2N1 +quinazoline rings count | 0.0000 | OC1CC2CC2N1 +number of 1,8-napthyhridine rings | 0.0000 | OC1CC2CC2N1 +number of 1,7-napththyridine rings | 0.0000 | OC1CC2CC2N1 +1,5-napththridine rings count | 0.0000 | OC1CC2CC2N1 +number of 1,6-napthyridine rings | 0.0000 | OC1CC2CC2N1 +number of 2h-1,3-benzoxazine rings | 0.0000 | OC1CC2CC2N1 +2h-1,4-benzoxazine rings count | 0.0000 | OC1CC2CC2N1 +number of 1h-2,3-benzoxazine rings | 0.0000 | OC1CC2CC2N1 +4h-3,1-benzoxazine rings count | 0.0000 | OC1CC2CC2N1 +number of 2h-1,2-benzoxazine rings | 0.0000 | OC1CC2CC2N1 +4h-1,3-benzoxazine rings count | 0.0000 | OC1CC2CC2N1 +anthracene rings count | 0.0000 | OC1CC2CC2N1 +number of phenanthrene rings | 0.0000 | OC1CC2CC2N1 +number of phenalene rings | 0.0000 | OC1CC2CC2N1 +fluorene rings count | 0.0000 | OC1CC2CC2N1 +carbazole rings count | 0.0000 | OC1CC2CC2N1 +number of xanthene rings | 0.0000 | OC1CC2CC2N1 +number of acridine rings | 0.0000 | OC1CC2CC2N1 +number of norpinane rings | 0.0000 | OC1CC2CC2N1 +7h-purine rings count | 0.0000 | OC1CC2CC2N1 +steroid-ring-system rings count | 0.0000 | OC1CC2CC2N1 +does the molecule contain cyclopropane rin | 1.0000 | OC1CC2CC2N1 +is spiropentane ring present | 0.0000 | OC1CC2CC2N1 +is cyclobutane ring present | 0.0000 | OC1CC2CC2N1 +is cyclopentane ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain furan rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain thiophene rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain pyrrole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 2h-pyrrole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 3h-pyrrole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain pyrazole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 2h-imidazole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,2-dithiole rin | 0.0000 | OC1CC2CC2N1 +is 1,3-dithiole ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | OC1CC2CC2N1 +is isoxazole ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain oxazole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain thiazole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain isothiazole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | OC1CC2CC2N1 +is 1,2,5-oxadiazole ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | OC1CC2CC2N1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | OC1CC2CC2N1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | OC1CC2CC2N1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | OC1CC2CC2N1 +is 1,2,4-dioxazole ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | OC1CC2CC2N1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | OC1CC2CC2N1 +is 1,3-oxathiole ring present | 0.0000 | OC1CC2CC2N1 +is benzene ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain cyclohexane rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 2h-pyran rin | 0.0000 | OC1CC2CC2N1 +is 4h-pyran ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | OC1CC2CC2N1 +is 1,2-dioxin ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,3-dioxin rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain pyridine rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain pyridazine rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain pyrimidine rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain pyrazine rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain piperazine rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | OC1CC2CC2N1 +is 1,2,4-triazine ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | OC1CC2CC2N1 +is 2h-1,3-oxazine ring present | 0.0000 | OC1CC2CC2N1 +is 6h-1,3-oxazine ring present | 0.0000 | OC1CC2CC2N1 +is 6h-1,2-oxazine ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,4-oxazine rin | 0.0000 | OC1CC2CC2N1 +is 2h-1,2-oxazine ring present | 0.0000 | OC1CC2CC2N1 +is 4h-1,4-oxazine ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | OC1CC2CC2N1 +is 1,2,6-oxathiazine ring present | 0.0000 | OC1CC2CC2N1 +is 1,2,4-oxadiazine ring present | 0.0000 | OC1CC2CC2N1 +is 1,3,5-oxadiazine ring present | 0.0000 | OC1CC2CC2N1 +is morpholine ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain azepine rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain oxepin rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain thiepin rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | OC1CC2CC2N1 +is indene ring present | 0.0000 | OC1CC2CC2N1 +is 2h-indene ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain benzofuran rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain isobenzofuran rin | 0.0000 | OC1CC2CC2N1 +is benzo-b-thiophene ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain indole rin | 0.0000 | OC1CC2CC2N1 +is 3h-indole ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1h-indole rin | 0.0000 | OC1CC2CC2N1 +is cyclopenta-b-pyridine ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain indazole rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain benzisoxazole rin | 0.0000 | OC1CC2CC2N1 +is benzoxazole ring present | 0.0000 | OC1CC2CC2N1 +is 2,1-benzisoxazole ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain naphthalene rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain octahydronaphthalene rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | OC1CC2CC2N1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | OC1CC2CC2N1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | OC1CC2CC2N1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | OC1CC2CC2N1 +is quinoline ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain isoquinoline rin | 0.0000 | OC1CC2CC2N1 +is cinnoline ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain quinazoline rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | OC1CC2CC2N1 +is 1,5-napththridine ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | OC1CC2CC2N1 +is 2h-1,3-benzoxazine ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | OC1CC2CC2N1 +is 1h-2,3-benzoxazine ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | OC1CC2CC2N1 +is anthracene ring present | 0.0000 | OC1CC2CC2N1 +is phenanthrene ring present | 0.0000 | OC1CC2CC2N1 +is phenalene ring present | 0.0000 | OC1CC2CC2N1 +is fluorene ring present | 0.0000 | OC1CC2CC2N1 +is carbazole ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain xanthene rin | 0.0000 | OC1CC2CC2N1 +is acridine ring present | 0.0000 | OC1CC2CC2N1 +is norpinane ring present | 0.0000 | OC1CC2CC2N1 +does the molecule contain 7h-purine rin | 0.0000 | OC1CC2CC2N1 +does the molecule contain steroid-ring-system rin | 0.0000 | OC1CC2CC2N1 +total number of single bonds | 15.0000 | C=CC(O)C(O)C=C +double bonds count | 2.0000 | C=CC(O)C(O)C=C +triple bonds count | 0.0000 | C=CC(O)C(O)C=C +quadruple bonds count | 0.0000 | C=CC(O)C(O)C=C +quintuple bonds count | 0.0000 | C=CC(O)C(O)C=C +total number of hextuple bonds | 0.0000 | C=CC(O)C(O)C=C +total number of one and a half bonds | 0.0000 | C=CC(O)C(O)C=C +total number of two and a half bonds | 0.0000 | C=CC(O)C(O)C=C +total number of three and a half bonds | 0.0000 | C=CC(O)C(O)C=C +number of four and a half bonds | 0.0000 | C=CC(O)C(O)C=C +total number of five and a half bonds | 0.0000 | C=CC(O)C(O)C=C +total number of aromatic bonds | 0.0000 | C=CC(O)C(O)C=C +total number of ionic bonds | 0.0000 | C=CC(O)C(O)C=C +hydrogen bonds count | 0.0000 | C=CC(O)C(O)C=C +total number of three-center bonds | 0.0000 | C=CC(O)C(O)C=C +total number of dative one-electron bonds | 0.0000 | C=CC(O)C(O)C=C +total number of dative two-electron bonds | 0.0000 | C=CC(O)C(O)C=C +total number of zero-order bonds | 0.0000 | C=CC(O)C(O)C=C +bonds count | 17.0000 | C=CC(O)C(O)C=C +number of rotable bonds | 5.0000 | C=CC(O)C(O)C=C +total number of valence electrons | 46.0000 | C=CC(O)C(O)C=C +molecular mass | 0.0313 | C=CC(O)C(O)C=C +carbon atoms ratio | 0.3333 | C=CC(O)C(O)C=C +ratio of hydrogen atoms | 0.5556 | C=CC(O)C(O)C=C +ratio of nitrogen atoms | 0.0000 | C=CC(O)C(O)C=C +oxygen atoms ratio | 0.1111 | C=CC(O)C(O)C=C +carbon atoms count | 6.0000 | C=CC(O)C(O)C=C +number of hydrogen atoms | 10.0000 | C=CC(O)C(O)C=C +number of nitrogen atoms | 0.0000 | C=CC(O)C(O)C=C +number of oxygen atoms | 2.0000 | C=CC(O)C(O)C=C +atoms count | 18.0000 | C=CC(O)C(O)C=C +number of hydrogen bond acceptors | 2.0000 | C=CC(O)C(O)C=C +total number of hydrogen bond donors | 2.0000 | C=CC(O)C(O)C=C +first PMI | 0.0007 | C=CC(O)C(O)C=C +2nd principal moments ratio | 0.0006 | C=CC(O)C(O)C=C +third PMI | 0.0006 | C=CC(O)C(O)C=C +the deviation of a surface or object from a perfect sphere | 0.4050 | C=CC(O)C(O)C=C +eccentricity | 0.9614 | C=CC(O)C(O)C=C +1st normalized principal moments ratio | 0.2751 | C=CC(O)C(O)C=C +2nd normalized principal moments ratio | 0.9947 | C=CC(O)C(O)C=C +RMS distance of the molecule's atoms from its center of mass | 2.1150 | C=CC(O)C(O)C=C +spherocity index of a molecule | 0.3155 | C=CC(O)C(O)C=C +unique canonical carbon rankings | 3.0000 | C=CC(O)C(O)C=C +unique canonical hydrogen rankings | 4.0000 | C=CC(O)C(O)C=C +unique canonical nitrogen rankings | 0.0000 | C=CC(O)C(O)C=C +unique canonical oxygen rankings | 1.0000 | C=CC(O)C(O)C=C +unique canonical phosphorus rankings | 0.0000 | C=CC(O)C(O)C=C +number of unique environments for sulfur | 0.0000 | C=CC(O)C(O)C=C +unique canonical fluorine rankings | 0.0000 | C=CC(O)C(O)C=C +unique canonical chlorine rankings | 0.0000 | C=CC(O)C(O)C=C +unique canonical bromine rankings | 0.0000 | C=CC(O)C(O)C=C +number of unique environments for iodine | 0.0000 | C=CC(O)C(O)C=C +number of carboxyl groups | 0.0000 | C=CC(O)C(O)C=C +number of carbonyl groups | 0.0000 | C=CC(O)C(O)C=C +ether group count | 0.0000 | C=CC(O)C(O)C=C +number of alkanol groups | 2.0000 | C=CC(O)C(O)C=C +number of thiol groups | 0.0000 | C=CC(O)C(O)C=C +number of halogen groups | 0.0000 | C=CC(O)C(O)C=C +number of amine groups | 0.0000 | C=CC(O)C(O)C=C +amide group count | 0.0000 | C=CC(O)C(O)C=C +ketone group count | 0.0000 | C=CC(O)C(O)C=C +is carboxyl group present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain carbonyl group | 0.0000 | C=CC(O)C(O)C=C +is ether group present | 0.0000 | C=CC(O)C(O)C=C +is alkanol group present | 1.0000 | C=CC(O)C(O)C=C +is thiol group present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain halogen group | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain amine group | 0.0000 | C=CC(O)C(O)C=C +is amide group present | 0.0000 | C=CC(O)C(O)C=C +is ketone group present | 0.0000 | C=CC(O)C(O)C=C +cyclopropane rings count | 0.0000 | C=CC(O)C(O)C=C +number of spiropentane rings | 0.0000 | C=CC(O)C(O)C=C +cyclobutane rings count | 0.0000 | C=CC(O)C(O)C=C +number of cyclopentane rings | 0.0000 | C=CC(O)C(O)C=C +furan rings count | 0.0000 | C=CC(O)C(O)C=C +number of thiophene rings | 0.0000 | C=CC(O)C(O)C=C +pyrrole rings count | 0.0000 | C=CC(O)C(O)C=C +2h-pyrrole rings count | 0.0000 | C=CC(O)C(O)C=C +number of 3h-pyrrole rings | 0.0000 | C=CC(O)C(O)C=C +number of pyrazole rings | 0.0000 | C=CC(O)C(O)C=C +number of 2h-imidazole rings | 0.0000 | C=CC(O)C(O)C=C +1,2,3-triazole rings count | 0.0000 | C=CC(O)C(O)C=C +number of 1,2,4-triazole rings | 0.0000 | C=CC(O)C(O)C=C +number of 1,2-dithiole rings | 0.0000 | C=CC(O)C(O)C=C +1,3-dithiole rings count | 0.0000 | C=CC(O)C(O)C=C +number of 3h-1,2-oxathiole rings | 0.0000 | C=CC(O)C(O)C=C +isoxazole rings count | 0.0000 | C=CC(O)C(O)C=C +oxazole rings count | 0.0000 | C=CC(O)C(O)C=C +number of thiazole rings | 0.0000 | C=CC(O)C(O)C=C +number of isothiazole rings | 0.0000 | C=CC(O)C(O)C=C +number of 1,2,3-oxadiazole rings | 0.0000 | C=CC(O)C(O)C=C +1,2,4-oxadiazole rings count | 0.0000 | C=CC(O)C(O)C=C +1,2,5-oxadiazole rings count | 0.0000 | C=CC(O)C(O)C=C +1,3,4-oxadiazole rings count | 0.0000 | C=CC(O)C(O)C=C +1,2,3,4-oxatriazole rings count | 0.0000 | C=CC(O)C(O)C=C +number of 1,2,3,5-oxatriazole rings | 0.0000 | C=CC(O)C(O)C=C +number of 3h-1,2,3-dioxazole rings | 0.0000 | C=CC(O)C(O)C=C +1,2,4-dioxazole rings count | 0.0000 | C=CC(O)C(O)C=C +1,3,2-dioxazole rings count | 0.0000 | C=CC(O)C(O)C=C +1,3,4-dioxazole rings count | 0.0000 | C=CC(O)C(O)C=C +number of 5h-1,2,5-oxathiazole rings | 0.0000 | C=CC(O)C(O)C=C +number of 1,3-oxathiole rings | 0.0000 | C=CC(O)C(O)C=C +benzene rings count | 0.0000 | C=CC(O)C(O)C=C +cyclohexane rings count | 0.0000 | C=CC(O)C(O)C=C +2h-pyran rings count | 0.0000 | C=CC(O)C(O)C=C +number of 4h-pyran rings | 0.0000 | C=CC(O)C(O)C=C +2h-pyran-2-one rings count | 0.0000 | C=CC(O)C(O)C=C +number of 4h-pyran-4-one rings | 0.0000 | C=CC(O)C(O)C=C +1,2-dioxin rings count | 0.0000 | C=CC(O)C(O)C=C +number of 1,3-dioxin rings | 0.0000 | C=CC(O)C(O)C=C +pyridine rings count | 0.0000 | C=CC(O)C(O)C=C +number of pyridazine rings | 0.0000 | C=CC(O)C(O)C=C +pyrimidine rings count | 0.0000 | C=CC(O)C(O)C=C +pyrazine rings count | 0.0000 | C=CC(O)C(O)C=C +piperazine rings count | 0.0000 | C=CC(O)C(O)C=C +1,3,5-triazine rings count | 0.0000 | C=CC(O)C(O)C=C +number of 1,2,4-triazine rings | 0.0000 | C=CC(O)C(O)C=C +number of 1,2,3-triazine rings | 0.0000 | C=CC(O)C(O)C=C +4h-1,2-oxazine rings count | 0.0000 | C=CC(O)C(O)C=C +number of 2h-1,3-oxazine rings | 0.0000 | C=CC(O)C(O)C=C +6h-1,3-oxazine rings count | 0.0000 | C=CC(O)C(O)C=C +6h-1,2-oxazine rings count | 0.0000 | C=CC(O)C(O)C=C +1,4-oxazine rings count | 0.0000 | C=CC(O)C(O)C=C +2h-1,2-oxazine rings count | 0.0000 | C=CC(O)C(O)C=C +number of 4h-1,4-oxazine rings | 0.0000 | C=CC(O)C(O)C=C +number of 1,2,5-oxathiazine rings | 0.0000 | C=CC(O)C(O)C=C +number of 1,2,6-oxathiazine rings | 0.0000 | C=CC(O)C(O)C=C +number of 1,2,4-oxadiazine rings | 0.0000 | C=CC(O)C(O)C=C +number of 1,3,5-oxadiazine rings | 0.0000 | C=CC(O)C(O)C=C +morpholine rings count | 0.0000 | C=CC(O)C(O)C=C +azepine rings count | 0.0000 | C=CC(O)C(O)C=C +number of oxepin rings | 0.0000 | C=CC(O)C(O)C=C +number of thiepin rings | 0.0000 | C=CC(O)C(O)C=C +4h-1,2-diazepine rings count | 0.0000 | C=CC(O)C(O)C=C +number of indene rings | 0.0000 | C=CC(O)C(O)C=C +number of 2h-indene rings | 0.0000 | C=CC(O)C(O)C=C +benzofuran rings count | 0.0000 | C=CC(O)C(O)C=C +number of isobenzofuran rings | 0.0000 | C=CC(O)C(O)C=C +number of benzo-b-thiophene rings | 0.0000 | C=CC(O)C(O)C=C +benzo-c-thiophene rings count | 0.0000 | C=CC(O)C(O)C=C +indole rings count | 0.0000 | C=CC(O)C(O)C=C +3h-indole rings count | 0.0000 | C=CC(O)C(O)C=C +number of 1h-indole rings | 0.0000 | C=CC(O)C(O)C=C +number of cyclopenta-b-pyridine rings | 0.0000 | C=CC(O)C(O)C=C +pyrano-3,4-b--pyrrole rings count | 0.0000 | C=CC(O)C(O)C=C +indazole rings count | 0.0000 | C=CC(O)C(O)C=C +number of benzisoxazole rings | 0.0000 | C=CC(O)C(O)C=C +number of benzoxazole rings | 0.0000 | C=CC(O)C(O)C=C +number of 2,1-benzisoxazole rings | 0.0000 | C=CC(O)C(O)C=C +number of naphthalene rings | 0.0000 | C=CC(O)C(O)C=C +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | C=CC(O)C(O)C=C +octahydronaphthalene rings count | 0.0000 | C=CC(O)C(O)C=C +number of 2h-1-benzopyran rings | 0.0000 | C=CC(O)C(O)C=C +number of 2h-1-benzopyran-2-one rings | 0.0000 | C=CC(O)C(O)C=C +4h-1-benzopyran-4-one rings count | 0.0000 | C=CC(O)C(O)C=C +1h-2-benzopyran-1-one rings count | 0.0000 | C=CC(O)C(O)C=C +3h-2-benzopyran-1-one rings count | 0.0000 | C=CC(O)C(O)C=C +number of quinoline rings | 0.0000 | C=CC(O)C(O)C=C +isoquinoline rings count | 0.0000 | C=CC(O)C(O)C=C +number of cinnoline rings | 0.0000 | C=CC(O)C(O)C=C +quinazoline rings count | 0.0000 | C=CC(O)C(O)C=C +number of 1,8-napthyhridine rings | 0.0000 | C=CC(O)C(O)C=C +number of 1,7-napththyridine rings | 0.0000 | C=CC(O)C(O)C=C +1,5-napththridine rings count | 0.0000 | C=CC(O)C(O)C=C +1,6-napthyridine rings count | 0.0000 | C=CC(O)C(O)C=C +2h-1,3-benzoxazine rings count | 0.0000 | C=CC(O)C(O)C=C +2h-1,4-benzoxazine rings count | 0.0000 | C=CC(O)C(O)C=C +1h-2,3-benzoxazine rings count | 0.0000 | C=CC(O)C(O)C=C +number of 4h-3,1-benzoxazine rings | 0.0000 | C=CC(O)C(O)C=C +2h-1,2-benzoxazine rings count | 0.0000 | C=CC(O)C(O)C=C +4h-1,3-benzoxazine rings count | 0.0000 | C=CC(O)C(O)C=C +anthracene rings count | 0.0000 | C=CC(O)C(O)C=C +number of phenanthrene rings | 0.0000 | C=CC(O)C(O)C=C +number of phenalene rings | 0.0000 | C=CC(O)C(O)C=C +number of fluorene rings | 0.0000 | C=CC(O)C(O)C=C +carbazole rings count | 0.0000 | C=CC(O)C(O)C=C +xanthene rings count | 0.0000 | C=CC(O)C(O)C=C +number of acridine rings | 0.0000 | C=CC(O)C(O)C=C +norpinane rings count | 0.0000 | C=CC(O)C(O)C=C +number of 7h-purine rings | 0.0000 | C=CC(O)C(O)C=C +number of steroid-ring-system rings | 0.0000 | C=CC(O)C(O)C=C +is cyclopropane ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain spiropentane rin | 0.0000 | C=CC(O)C(O)C=C +is cyclobutane ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain cyclopentane rin | 0.0000 | C=CC(O)C(O)C=C +is furan ring present | 0.0000 | C=CC(O)C(O)C=C +is thiophene ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain pyrrole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 2h-pyrrole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 3h-pyrrole rin | 0.0000 | C=CC(O)C(O)C=C +is pyrazole ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 2h-imidazole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,2,3-triazole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,2,4-triazole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,2-dithiole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,3-dithiole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain isoxazole rin | 0.0000 | C=CC(O)C(O)C=C +is oxazole ring present | 0.0000 | C=CC(O)C(O)C=C +is thiazole ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain isothiazole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C=CC(O)C(O)C=C +is 1,2,5-oxadiazole ring present | 0.0000 | C=CC(O)C(O)C=C +is 1,3,4-oxadiazole ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C=CC(O)C(O)C=C +is 1,2,4-dioxazole ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,3-oxathiole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain benzene rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain cyclohexane rin | 0.0000 | C=CC(O)C(O)C=C +is 2h-pyran ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 4h-pyran rin | 0.0000 | C=CC(O)C(O)C=C +is 2h-pyran-2-one ring present | 0.0000 | C=CC(O)C(O)C=C +is 4h-pyran-4-one ring present | 0.0000 | C=CC(O)C(O)C=C +is 1,2-dioxin ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,3-dioxin rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain pyridine rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain pyridazine rin | 0.0000 | C=CC(O)C(O)C=C +is pyrimidine ring present | 0.0000 | C=CC(O)C(O)C=C +is pyrazine ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain piperazine rin | 0.0000 | C=CC(O)C(O)C=C +is 1,3,5-triazine ring present | 0.0000 | C=CC(O)C(O)C=C +is 1,2,4-triazine ring present | 0.0000 | C=CC(O)C(O)C=C +is 1,2,3-triazine ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | C=CC(O)C(O)C=C +is 6h-1,2-oxazine ring present | 0.0000 | C=CC(O)C(O)C=C +is 1,4-oxazine ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | C=CC(O)C(O)C=C +is 1,2,6-oxathiazine ring present | 0.0000 | C=CC(O)C(O)C=C +is 1,2,4-oxadiazine ring present | 0.0000 | C=CC(O)C(O)C=C +is 1,3,5-oxadiazine ring present | 0.0000 | C=CC(O)C(O)C=C +is morpholine ring present | 0.0000 | C=CC(O)C(O)C=C +is azepine ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain oxepin rin | 0.0000 | C=CC(O)C(O)C=C +is thiepin ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | C=CC(O)C(O)C=C +is indene ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 2h-indene rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain benzofuran rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain isobenzofuran rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain benzo-b-thiophene rin | 0.0000 | C=CC(O)C(O)C=C +is benzo-c-thiophene ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain indole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 3h-indole rin | 0.0000 | C=CC(O)C(O)C=C +is 1h-indole ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain indazole rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain benzisoxazole rin | 0.0000 | C=CC(O)C(O)C=C +is benzoxazole ring present | 0.0000 | C=CC(O)C(O)C=C +is 2,1-benzisoxazole ring present | 0.0000 | C=CC(O)C(O)C=C +is naphthalene ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | C=CC(O)C(O)C=C +is octahydronaphthalene ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 2h-1-benzopyran rin | 0.0000 | C=CC(O)C(O)C=C +is 2h-1-benzopyran-2-one ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | C=CC(O)C(O)C=C +is quinoline ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain isoquinoline rin | 0.0000 | C=CC(O)C(O)C=C +is cinnoline ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain quinazoline rin | 0.0000 | C=CC(O)C(O)C=C +is 1,8-napthyhridine ring present | 0.0000 | C=CC(O)C(O)C=C +is 1,7-napththyridine ring present | 0.0000 | C=CC(O)C(O)C=C +is 1,5-napththridine ring present | 0.0000 | C=CC(O)C(O)C=C +is 1,6-napthyridine ring present | 0.0000 | C=CC(O)C(O)C=C +is 2h-1,3-benzoxazine ring present | 0.0000 | C=CC(O)C(O)C=C +is 2h-1,4-benzoxazine ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | C=CC(O)C(O)C=C +is 2h-1,2-benzoxazine ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | C=CC(O)C(O)C=C +is anthracene ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain phenanthrene rin | 0.0000 | C=CC(O)C(O)C=C +is phenalene ring present | 0.0000 | C=CC(O)C(O)C=C +is fluorene ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain carbazole rin | 0.0000 | C=CC(O)C(O)C=C +is xanthene ring present | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain acridine rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain norpinane rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain 7h-purine rin | 0.0000 | C=CC(O)C(O)C=C +does the molecule contain steroid-ring-system rin | 0.0000 | C=CC(O)C(O)C=C +number of single bonds | 20.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of double bonds | 3.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of triple bonds | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +total number of quadruple bonds | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +total number of quintuple bonds | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of hextuple bonds | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +one and a half bonds count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +two and a half bonds count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +total number of three and a half bonds | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +four and a half bonds count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of five and a half bonds | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of aromatic bonds | 18.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +ionic bonds count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +hydrogen bonds count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +total number of three-center bonds | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +dative one-electron bonds count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of dative two-electron bonds | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +total number of zero-order bonds | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +bonds count | 41.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of rotable bonds | 5.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of valence electrons | 126.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +molecular mass | 0.1007 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +ratio of carbon atoms | 0.4872 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +hydrogen atoms ratio | 0.3590 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +percent of nitrogen atoms | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +ratio of oxygen atoms | 0.1282 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of carbon atoms | 19.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +hydrogen atoms count | 14.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +total number of nitrogen atoms | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +total number of oxygen atoms | 5.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +atoms count | 39.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +hydrogen bond acceptors count | 5.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of hydrogen bond donors | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +first principal moments ratio | 0.0071 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +second PMI | 0.0044 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +third principal moments ratio | 0.0054 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +asphericity of a molecule | 0.4082 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +eccentricity | 0.9528 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +first NPR | 0.3035 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +second NPR | 0.8056 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +RMS distance of the molecule's atoms from its center of mass | 3.6215 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +spherocity index | 0.1953 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of unique environments for carbon | 15.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of unique environments for hydrogen | 10.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of unique environments for nitrogen | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of unique environments for oxygen | 4.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +unique canonical phosphorus rankings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of unique environments for sulfur | 1.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of unique environments for fluorine | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of unique environments for chlorine | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of unique environments for bromine | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of unique environments for iodine | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of CHO2 groups | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of carbonyl groups | 1.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of C4H10O groups | 1.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of alkanol groups | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of HSR groups | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +halogen group count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of amine groups | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of amide groups | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of ketone groups | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain carboxyl group | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is carbonyl group present | 1.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain ether group | 1.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain alkanol group | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain thiol group | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is halogen group present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is amine group present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain amide group | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is ketone group present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +cyclopropane rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of spiropentane rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of cyclobutane rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +cyclopentane rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of furan rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of thiophene rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +pyrrole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 2h-pyrrole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +3h-pyrrole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +pyrazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 2h-imidazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,2,3-triazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,2,4-triazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,2-dithiole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,3-dithiole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of isoxazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of oxazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of thiazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of isothiazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,2,4-dioxazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,3,2-dioxazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,3,4-dioxazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,3-oxathiole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of benzene rings | 3.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +cyclohexane rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 2h-pyran rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +4h-pyran rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +4h-pyran-4-one rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,2-dioxin rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,3-dioxin rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of pyridine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +pyridazine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +pyrimidine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +pyrazine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of piperazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,3,5-triazine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,2,4-triazine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,2,3-triazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +2h-1,3-oxazine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,4-oxazine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +2h-1,2-oxazine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +morpholine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of azepine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of oxepin rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +thiepin rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +indene rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +2h-indene rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of benzofuran rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +isobenzofuran rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +benzo-b-thiophene rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +benzo-c-thiophene rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of indole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 3h-indole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1h-indole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +indazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of benzisoxazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of benzoxazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of naphthalene rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of octahydronaphthalene rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of quinoline rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of isoquinoline rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of cinnoline rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +quinazoline rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +1,7-napththyridine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,5-napththridine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1,6-napthyridine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +anthracene rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of phenanthrene rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +phenalene rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +fluorene rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +carbazole rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of xanthene rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +acridine rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of norpinane rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +number of 7h-purine rings | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +steroid-ring-system rings count | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is spiropentane ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is furan ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain thiophene rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain pyrrole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain pyrazole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 2h-imidazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,2,3-triazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,2,4-triazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,2-dithiole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain isoxazole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is oxazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is thiazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain isothiazole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain benzene rin | 1.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 2h-pyran ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 4h-pyran ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,2-dioxin ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,3-dioxin ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is pyridine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain pyridazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is pyrimidine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain pyrazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain piperazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,3,5-triazine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,2,4-triazine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,4-oxazine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is morpholine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is azepine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain oxepin rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is thiepin ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain indene rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 2h-indene ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain benzofuran rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is isobenzofuran ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is benzo-b-thiophene ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is benzo-c-thiophene ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain indole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 3h-indole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain indazole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is benzisoxazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain benzoxazole rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is naphthalene ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is octahydronaphthalene ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is quinoline ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is cinnoline ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain quinazoline rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,7-napththyridine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1,5-napththridine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain anthracene rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is phenanthrene ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain phenalene rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is fluorene ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +is carbazole ring present | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain xanthene rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain acridine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain norpinane rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1 +single bonds count | 22.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +total number of double bonds | 3.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of triple bonds | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of quadruple bonds | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +quintuple bonds count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +total number of hextuple bonds | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +one and a half bonds count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +total number of two and a half bonds | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of three and a half bonds | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +total number of four and a half bonds | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +total number of five and a half bonds | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +aromatic bonds count | 6.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +ionic bonds count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +hydrogen bonds count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of three-center bonds | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of dative one-electron bonds | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +total number of dative two-electron bonds | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +total number of zero-order bonds | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +bonds count | 31.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of rotable bonds | 6.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +total number of valence electrons | 96.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +mass of a molecule | 0.0709 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +carbon atoms ratio | 0.3871 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +hydrogen atoms ratio | 0.4194 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +ratio of nitrogen atoms | 0.0323 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +percent of oxygen atoms | 0.1613 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of carbon atoms | 12.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +hydrogen atoms count | 13.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +nitrogen atoms count | 1.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of oxygen atoms | 5.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +atoms count | 31.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +total number of hydrogen bond acceptors | 6.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of hydrogen bond donors | 3.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +first PMI | 0.0037 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +second PMI | 0.0031 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +2nd principal moments ratio (PMI) | 0.0036 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +the geometric deviation of a TRISO particle from a perfect sphere | 0.2865 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +eccentricity of a molecule | 0.9719 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +first normalized principal moments ratio | 0.2353 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +second NPR | 0.8624 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +root-mean-square distance of the atoms from its center of mass | 3.4965 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +closeness to a perfect sphere | 0.2052 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of unique environments for carbon | 10.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of unique environments for hydrogen | 9.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +unique canonical nitrogen rankings | 1.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of unique environments for oxygen | 5.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of unique environments for phosphorus | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +unique canonical sulfur rankings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +unique canonical fluorine rankings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of unique environments for chlorine | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of unique environments for bromine | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of unique environments for iodine | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +carboxyl group count | 2.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of CO groups | 2.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +ether group count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of alkanol groups | 3.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of thiol groups | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +halogen group count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of amine groups | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +amide group count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +ketone group count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is carboxyl group present | 1.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is carbonyl group present | 1.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain ether group | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is alkanol group present | 1.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain thiol group | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain halogen group | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is amine group present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is amide group present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is ketone group present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +cyclopropane rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of spiropentane rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of cyclobutane rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of cyclopentane rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +furan rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of thiophene rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of pyrrole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +2h-pyrrole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 3h-pyrrole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of pyrazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +2h-imidazole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,2,3-triazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,2,4-triazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,2-dithiole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,3-dithiole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +3h-1,2-oxathiole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of isoxazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +oxazole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of thiazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of isothiazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,2,3-oxadiazole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,2,5-oxadiazole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,2,4-dioxazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,3,2-dioxazole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,3,4-dioxazole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,3-oxathiole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of benzene rings | 1.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of cyclohexane rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 2h-pyran rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +4h-pyran rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 2h-pyran-2-one rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 4h-pyran-4-one rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,2-dioxin rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,3-dioxin rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +pyridine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of pyridazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of pyrimidine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +pyrazine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of piperazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,3,5-triazine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,2,4-triazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,2,3-triazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 4h-1,2-oxazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 2h-1,3-oxazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +6h-1,3-oxazine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +6h-1,2-oxazine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,4-oxazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +2h-1,2-oxazine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 4h-1,4-oxazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,2,5-oxathiazine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,2,6-oxathiazine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,3,5-oxadiazine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +morpholine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of azepine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of oxepin rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of thiepin rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 4h-1,2-diazepine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +indene rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 2h-indene rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of benzofuran rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of isobenzofuran rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +benzo-b-thiophene rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +benzo-c-thiophene rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of indole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 3h-indole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1h-indole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +cyclopenta-b-pyridine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of indazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of benzisoxazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of benzoxazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +2,1-benzisoxazole rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +naphthalene rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of octahydronaphthalene rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +2h-1-benzopyran rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +quinoline rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of isoquinoline rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of cinnoline rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +quinazoline rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,8-napthyhridine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,7-napththyridine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 1,5-napththridine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1,6-napthyridine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +2h-1,4-benzoxazine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +1h-2,3-benzoxazine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +4h-1,3-benzoxazine rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +anthracene rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +phenanthrene rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of phenalene rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +fluorene rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of carbazole rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of xanthene rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of acridine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +norpinane rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of 7h-purine rings | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +steroid-ring-system rings count | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain cyclopropane rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain spiropentane rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is cyclobutane ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain cyclopentane rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is furan ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain thiophene rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain pyrrole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 3h-pyrrole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain pyrazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 2h-imidazole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,2,3-triazole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,3-dithiole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is isoxazole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain oxazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain thiazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain isothiazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,3,4-dioxazole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,3-oxathiole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is benzene ring present | 1.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is cyclohexane ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 2h-pyran ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 4h-pyran ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 4h-pyran-4-one ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,3-dioxin ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is pyridine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain pyridazine rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is pyrimidine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is pyrazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is piperazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,3,5-triazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 2h-1,3-oxazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 6h-1,3-oxazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 6h-1,2-oxazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,4-oxazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 2h-1,2-oxazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 4h-1,4-oxazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is morpholine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain azepine rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is oxepin ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain thiepin rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 4h-1,2-diazepine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain indene rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 2h-indene ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain benzofuran rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain isobenzofuran rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is benzo-b-thiophene ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain indole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 3h-indole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1h-indole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain indazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is benzisoxazole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain benzoxazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain naphthalene rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 2h-1-benzopyran ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is quinoline ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain isoquinoline rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain cinnoline rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain quinazoline rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,8-napthyhridine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,5-napththridine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1,6-napthyridine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain anthracene rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain phenanthrene rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is phenalene ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is fluorene ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is carbazole ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain xanthene rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain acridine rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is norpinane ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +does the molecule contain 7h-purine rin | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +is steroid-ring-system ring present | 0.0000 | O=C(O)CC(N=C(O)Cc1ccccc1)C(=O)O +number of single bonds | 50.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of double bonds | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of triple bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of quadruple bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of quintuple bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of hextuple bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +one and a half bonds count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +two and a half bonds count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +three and a half bonds count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of four and a half bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of five and a half bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +aromatic bonds count | 11.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of ionic bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of hydrogen bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of three-center bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of dative one-electron bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of dative two-electron bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of zero-order bonds | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +bonds count | 62.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +rotable bonds count | 6.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of valence electrons | 156.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +mass of a molecule | 0.1138 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +carbon atoms ratio | 0.3729 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +ratio of hydrogen atoms | 0.5085 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +ratio of nitrogen atoms | 0.0847 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +oxygen atoms ratio | 0.0169 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +carbon atoms count | 22.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +hydrogen atoms count | 30.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of nitrogen atoms | 5.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of oxygen atoms | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of atoms | 59.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of hydrogen bond acceptors | 5.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +hydrogen bond donors count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +first PMI | 0.0087 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +2nd principal moments ratio | 0.0101 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +2nd principal moments ratio (PMI) | 0.0114 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +the deviation of a surface or object from a perfect sphere | 0.5347 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +eccentricity of a molecule | 0.9845 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1st normalized principal moments ratio | 0.1752 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +second NPR | 0.8772 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +root-mean-square distance of the atoms from its center of mass | 4.8858 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +spherocity index | 0.1400 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of unique environments for carbon | 18.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of unique environments for hydrogen | 13.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of unique environments for nitrogen | 5.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +unique canonical oxygen rankings | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +unique canonical phosphorus rankings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of unique environments for sulfur | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of unique environments for fluorine | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of unique environments for chlorine | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +unique canonical bromine rankings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of unique environments for iodine | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +carboxyl group count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of carbonyl groups | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of ether groups | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +alkanol group count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +thiol group count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of halogen groups | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +amine group count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of amide groups | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +ketone group count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is carboxyl group present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain carbonyl group | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is ether group present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is alkanol group present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is thiol group present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain halogen group | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain amine group | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain amide group | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain ketone group | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +cyclopropane rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of spiropentane rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +cyclobutane rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of cyclopentane rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of furan rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of thiophene rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +pyrrole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 2h-pyrrole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +3h-pyrrole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of pyrazole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +2h-imidazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,2,3-triazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,2,4-triazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,2-dithiole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,3-dithiole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +isoxazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +oxazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of thiazole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of isothiazole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,3,2-dioxazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,3,4-dioxazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,3-oxathiole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of benzene rings | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +cyclohexane rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 2h-pyran rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 4h-pyran rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +2h-pyran-2-one rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +4h-pyran-4-one rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,2-dioxin rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,3-dioxin rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +pyridine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of pyridazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of pyrimidine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of pyrazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +piperazine rings count | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,3,5-triazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,2,4-triazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,2,3-triazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +6h-1,3-oxazine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +6h-1,2-oxazine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,4-oxazine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +2h-1,2-oxazine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +4h-1,4-oxazine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,2,4-oxadiazine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,3,5-oxadiazine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +morpholine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +azepine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +oxepin rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of thiepin rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +indene rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +2h-indene rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of benzofuran rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +isobenzofuran rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of benzo-b-thiophene rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +benzo-c-thiophene rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +indole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +3h-indole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1h-indole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of indazole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +benzisoxazole rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of benzoxazole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +naphthalene rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +octahydronaphthalene rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 2h-1-benzopyran rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +quinoline rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of isoquinoline rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +cinnoline rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of quinazoline rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,8-napthyhridine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +1,7-napththyridine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,5-napththridine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1,6-napthyridine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of anthracene rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +phenanthrene rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of phenalene rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of fluorene rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of carbazole rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of xanthene rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of acridine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of norpinane rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +number of 7h-purine rings | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +steroid-ring-system rings count | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain cyclopropane rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain spiropentane rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain cyclobutane rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain cyclopentane rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is furan ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is thiophene ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is pyrrole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 2h-pyrrole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 3h-pyrrole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain pyrazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,2-dithiole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is isoxazole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain oxazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is thiazole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain isothiazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,3-oxathiole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is benzene ring present | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 2h-pyran ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,2-dioxin ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,3-dioxin ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain pyridine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is pyridazine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is pyrimidine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is pyrazine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is piperazine ring present | 1.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,3,5-triazine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 2h-1,2-oxazine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is morpholine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain azepine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is oxepin ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain thiepin rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is indene ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 2h-indene ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain benzofuran rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is benzo-b-thiophene ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain indole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 3h-indole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain indazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain benzisoxazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain benzoxazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain naphthalene rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is octahydronaphthalene ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is quinoline ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain isoquinoline rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain cinnoline rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is quinazoline ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 1,7-napththyridine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 2h-1,2-benzoxazine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain anthracene rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is phenanthrene ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain phenalene rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain fluorene rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is carbazole ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain xanthene rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is acridine ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is norpinane ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +is steroid-ring-system ring present | 0.0000 | Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1 +total number of single bonds | 16.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +double bonds count | 4.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of triple bonds | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of quadruple bonds | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +quintuple bonds count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +total number of hextuple bonds | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +one and a half bonds count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +total number of two and a half bonds | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +total number of three and a half bonds | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of four and a half bonds | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +total number of five and a half bonds | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of aromatic bonds | 6.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of ionic bonds | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +hydrogen bonds count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +three-center bonds count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +dative one-electron bonds count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +dative two-electron bonds count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +total number of zero-order bonds | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of bonds | 26.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +total number of rotable bonds | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +total number of valence electrons | 92.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +molecular mass | 0.0718 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +percent of carbon atoms | 0.5000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +hydrogen atoms ratio | 0.2500 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +nitrogen atoms ratio | 0.0833 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +oxygen atoms ratio | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of carbon atoms | 12.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +total number of hydrogen atoms | 6.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +total number of nitrogen atoms | 2.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +oxygen atoms count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +atoms count | 24.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +hydrogen bond acceptors count | 2.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +hydrogen bond donors count | 2.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1st principal moments ratio | 0.0028 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +second PMI | 0.0026 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +third PMI | 0.0032 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +asphericity of a molecule | 0.5139 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +eccentricity | 0.9791 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1st normalized principal moments ratio | 0.2034 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +2nd normalized principal moments ratio | 0.7966 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +radius of gyration of a molecule | 3.1941 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +spherocity index | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +unique canonical carbon rankings | 12.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +unique canonical hydrogen rankings | 6.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of unique environments for nitrogen | 2.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +unique canonical oxygen rankings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +unique canonical phosphorus rankings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +unique canonical sulfur rankings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +unique canonical fluorine rankings | 4.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +unique canonical chlorine rankings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +unique canonical bromine rankings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +unique canonical iodine rankings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +carboxyl group count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +carbonyl group count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of C4H10O groups | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of alkanol groups | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of HSR groups | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of halogen groups | 4.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of amine groups | 2.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +amide group count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +ketone group count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is carboxyl group present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain carbonyl group | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is ether group present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain alkanol group | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain thiol group | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is halogen group present | 1.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is amine group present | 1.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain amide group | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain ketone group | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of cyclopropane rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of spiropentane rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +cyclobutane rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of cyclopentane rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of furan rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of thiophene rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +pyrrole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +2h-pyrrole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +3h-pyrrole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of pyrazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +2h-imidazole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,2,3-triazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,2,4-triazole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,2-dithiole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,3-dithiole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 3h-1,2-oxathiole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of isoxazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of oxazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of thiazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of isothiazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,2,3-oxadiazole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,2,4-oxadiazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,2,5-oxadiazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,3,4-oxadiazole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,2,3,4-oxatriazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,2,3,5-oxatriazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 3h-1,2,3-dioxazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,2,4-dioxazole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,3,2-dioxazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,3,4-dioxazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,3-oxathiole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of benzene rings | 1.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of cyclohexane rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +2h-pyran rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +4h-pyran rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +2h-pyran-2-one rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 4h-pyran-4-one rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,2-dioxin rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,3-dioxin rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +pyridine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of pyridazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +pyrimidine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of pyrazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of piperazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,3,5-triazine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,2,4-triazine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,2,3-triazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +4h-1,2-oxazine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 2h-1,3-oxazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 6h-1,3-oxazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +6h-1,2-oxazine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,4-oxazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 2h-1,2-oxazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 4h-1,4-oxazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,2,5-oxathiazine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,2,6-oxathiazine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,2,4-oxadiazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,3,5-oxadiazine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +morpholine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of azepine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +oxepin rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of thiepin rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +4h-1,2-diazepine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of indene rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 2h-indene rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +benzofuran rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of isobenzofuran rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of benzo-b-thiophene rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +benzo-c-thiophene rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +indole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 3h-indole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1h-indole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +cyclopenta-b-pyridine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +pyrano-3,4-b--pyrrole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of indazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of benzisoxazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +benzoxazole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 2,1-benzisoxazole rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +naphthalene rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +octahydronaphthalene rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +2h-1-benzopyran rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 2h-1-benzopyran-2-one rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +4h-1-benzopyran-4-one rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1h-2-benzopyran-1-one rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +3h-2-benzopyran-1-one rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +quinoline rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of isoquinoline rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of cinnoline rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +quinazoline rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,8-napthyhridine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,7-napththyridine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 1,5-napththridine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1,6-napthyridine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 2h-1,3-benzoxazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 2h-1,4-benzoxazine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +1h-2,3-benzoxazine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +4h-3,1-benzoxazine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +2h-1,2-benzoxazine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +4h-1,3-benzoxazine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +anthracene rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +phenanthrene rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +phenalene rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +fluorene rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +carbazole rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of xanthene rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +acridine rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +norpinane rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of 7h-purine rings | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +steroid-ring-system rings count | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is cyclopropane ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain spiropentane rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain cyclobutane rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain cyclopentane rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain furan rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain thiophene rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is pyrrole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 2h-pyrrole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 3h-pyrrole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain pyrazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 2h-imidazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,2,3-triazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1,2,4-triazole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1,2-dithiole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1,3-dithiole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 3h-1,2-oxathiole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain isoxazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain oxazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain thiazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain isothiazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1,3,4-oxadiazole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1,2,4-dioxazole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,3-oxathiole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain benzene rin | 1.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain cyclohexane rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 2h-pyran rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 4h-pyran ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,2-dioxin rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,3-dioxin rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain pyridine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is pyridazine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain pyrimidine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain pyrazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is piperazine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,3,5-triazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,2,4-triazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,2,3-triazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 6h-1,2-oxazine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,4-oxazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 4h-1,4-oxazine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1,2,5-oxathiazine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1,2,6-oxathiazine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1,2,4-oxadiazine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain morpholine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain azepine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is oxepin ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain thiepin rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is indene ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 2h-indene rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain benzofuran rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain isobenzofuran rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is benzo-b-thiophene ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is benzo-c-thiophene ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is indole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 3h-indole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1h-indole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain indazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain benzisoxazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain benzoxazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain naphthalene rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain octahydronaphthalene rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 2h-1-benzopyran ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 2h-1-benzopyran-2-one ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain quinoline rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain isoquinoline rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain cinnoline rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain quinazoline rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1,7-napththyridine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 1,5-napththridine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1,6-napthyridine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 2h-1,3-benzoxazine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 2h-1,4-benzoxazine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 1h-2,3-benzoxazine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is 4h-1,3-benzoxazine ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is anthracene ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain phenanthrene rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is phenalene ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain fluorene rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is carbazole ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +is xanthene ring present | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain acridine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain norpinane rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain 7h-purine rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +does the molecule contain steroid-ring-system rin | 0.0000 | FC1=CNC=c2cc3c(c(F)c21)=CC(F)=C(F)N3 +number of single bonds | 27.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +total number of double bonds | 2.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +triple bonds count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +total number of quadruple bonds | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of quintuple bonds | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +hextuple bonds count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of one and a half bonds | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of two and a half bonds | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of three and a half bonds | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of four and a half bonds | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +five and a half bonds count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +aromatic bonds count | 12.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +ionic bonds count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +total number of hydrogen bonds | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +total number of three-center bonds | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +total number of dative one-electron bonds | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of dative two-electron bonds | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +zero-order bonds count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of bonds | 41.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of rotable bonds | 8.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +total number of valence electrons | 120.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +molecular weight | 0.0894 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +percent of carbon atoms | 0.4000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +hydrogen atoms ratio | 0.4250 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +percent of nitrogen atoms | 0.0750 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +percent of oxygen atoms | 0.1000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +carbon atoms count | 16.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of hydrogen atoms | 17.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of nitrogen atoms | 3.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +oxygen atoms count | 4.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +total number of atoms | 40.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of hydrogen bond acceptors | 5.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of hydrogen bond donors | 1.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +1st principal moments ratio | 0.0066 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +second principal moments ratio (PMI) | 0.0037 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +third PMI | 0.0040 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +the deviation of a surface or object from a perfect sphere | 0.5354 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +eccentricity | 0.9220 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +first NPR | 0.3873 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +second normalized principal moments ratio | 0.9227 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +RMS distance of the molecule's atoms from its center of mass | 3.4324 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +closeness to a perfect sphere | 0.3901 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +unique canonical carbon rankings | 13.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of unique environments for hydrogen | 8.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of unique environments for nitrogen | 3.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +unique canonical oxygen rankings | 4.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +unique canonical phosphorus rankings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +unique canonical sulfur rankings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of unique environments for fluorine | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +unique canonical chlorine rankings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +unique canonical bromine rankings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +unique canonical iodine rankings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +carboxyl group count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +carbonyl group count | 1.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of ether groups | 1.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +alkanol group count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +thiol group count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of halogen groups | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +amine group count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +amide group count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of ketone groups | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is carboxyl group present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is carbonyl group present | 1.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain ether group | 1.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is alkanol group present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain thiol group | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain halogen group | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain amine group | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain amide group | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is ketone group present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +cyclopropane rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +spiropentane rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +cyclobutane rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of cyclopentane rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +furan rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +thiophene rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of pyrrole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 2h-pyrrole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +3h-pyrrole rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of pyrazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 2h-imidazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +1,2,3-triazole rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,4-triazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2-dithiole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +1,3-dithiole rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +isoxazole rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of oxazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of thiazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of isothiazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,3-oxadiazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,3-oxathiole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of benzene rings | 1.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +cyclohexane rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 2h-pyran rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +4h-pyran rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +2h-pyran-2-one rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +4h-pyran-4-one rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +1,2-dioxin rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,3-dioxin rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of pyridine rings | 1.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of pyridazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +pyrimidine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of pyrazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of piperazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +1,3,5-triazine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +1,2,4-triazine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,3-triazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +6h-1,2-oxazine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,4-oxazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 2h-1,2-oxazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of morpholine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +azepine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +oxepin rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of thiepin rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of indene rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 2h-indene rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of benzofuran rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +isobenzofuran rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of benzo-b-thiophene rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +benzo-c-thiophene rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +indole rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 3h-indole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1h-indole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of indazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +benzisoxazole rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of benzoxazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +naphthalene rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of octahydronaphthalene rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +2h-1-benzopyran rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of quinoline rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of isoquinoline rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of cinnoline rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +quinazoline rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +1,8-napthyhridine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +1,7-napththyridine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +1,5-napththridine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1,6-napthyridine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +2h-1,3-benzoxazine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +anthracene rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of phenanthrene rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +phenalene rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +fluorene rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +carbazole rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +xanthene rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +acridine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +norpinane rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +7h-purine rings count | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of steroid-ring-system rings | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is cyclopropane ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is spiropentane ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain cyclobutane rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain cyclopentane rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is furan ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is thiophene ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain pyrrole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is pyrazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,2,3-triazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,3-dithiole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain isoxazole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is oxazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is thiazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is isothiazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,3-oxathiole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain benzene rin | 1.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 2h-pyran ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 4h-pyran ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,2-dioxin ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,3-dioxin ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is pyridine ring present | 1.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain pyridazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is pyrimidine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is pyrazine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain piperazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,2,4-triazine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,2,3-triazine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is morpholine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is azepine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is oxepin ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain thiepin rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain indene rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 2h-indene ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain benzofuran rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is isobenzofuran ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is benzo-b-thiophene ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is benzo-c-thiophene ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain indole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is indazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is benzisoxazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is benzoxazole ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain naphthalene rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain quinoline rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is isoquinoline ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is cinnoline ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain quinazoline rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1,7-napththyridine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain anthracene rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is phenanthrene ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain phenalene rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain fluorene rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain carbazole rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain xanthene rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain acridine rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is norpinane ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +is 7h-purine ring present | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1 +number of single bonds | 12.0000 | O=CN1CCNC1=O +number of double bonds | 2.0000 | O=CN1CCNC1=O +total number of triple bonds | 0.0000 | O=CN1CCNC1=O +number of quadruple bonds | 0.0000 | O=CN1CCNC1=O +quintuple bonds count | 0.0000 | O=CN1CCNC1=O +hextuple bonds count | 0.0000 | O=CN1CCNC1=O +one and a half bonds count | 0.0000 | O=CN1CCNC1=O +number of two and a half bonds | 0.0000 | O=CN1CCNC1=O +number of three and a half bonds | 0.0000 | O=CN1CCNC1=O +number of four and a half bonds | 0.0000 | O=CN1CCNC1=O +five and a half bonds count | 0.0000 | O=CN1CCNC1=O +number of aromatic bonds | 0.0000 | O=CN1CCNC1=O +number of ionic bonds | 0.0000 | O=CN1CCNC1=O +number of hydrogen bonds | 0.0000 | O=CN1CCNC1=O +three-center bonds count | 0.0000 | O=CN1CCNC1=O +total number of dative one-electron bonds | 0.0000 | O=CN1CCNC1=O +total number of dative two-electron bonds | 0.0000 | O=CN1CCNC1=O +total number of zero-order bonds | 0.0000 | O=CN1CCNC1=O +total number of bonds | 14.0000 | O=CN1CCNC1=O +rotable bonds count | 0.0000 | O=CN1CCNC1=O +number of valence electrons | 44.0000 | O=CN1CCNC1=O +mass of a molecule | 0.0313 | O=CN1CCNC1=O +carbon atoms ratio | 0.2857 | O=CN1CCNC1=O +percent of hydrogen atoms | 0.4286 | O=CN1CCNC1=O +nitrogen atoms ratio | 0.1429 | O=CN1CCNC1=O +ratio of oxygen atoms | 0.1429 | O=CN1CCNC1=O +number of carbon atoms | 4.0000 | O=CN1CCNC1=O +hydrogen atoms count | 6.0000 | O=CN1CCNC1=O +nitrogen atoms count | 2.0000 | O=CN1CCNC1=O +total number of oxygen atoms | 2.0000 | O=CN1CCNC1=O +atoms count | 14.0000 | O=CN1CCNC1=O +total number of hydrogen bond acceptors | 2.0000 | O=CN1CCNC1=O +hydrogen bond donors count | 1.0000 | O=CN1CCNC1=O +1st principal moments ratio | 0.0008 | O=CN1CCNC1=O +2nd principal moments ratio | 0.0003 | O=CN1CCNC1=O +2nd principal moments ratio (PMI) | 0.0005 | O=CN1CCNC1=O +the deviation of a surface or object from a perfect sphere | 0.3161 | O=CN1CCNC1=O +eccentricity | 0.9331 | O=CN1CCNC1=O +first NPR | 0.3597 | O=CN1CCNC1=O +second normalized principal moments ratio | 0.6595 | O=CN1CCNC1=O +root-mean-square distance of the atoms from its center of mass | 1.8809 | O=CN1CCNC1=O +spherocity index | 0.1620 | O=CN1CCNC1=O +unique canonical carbon rankings | 4.0000 | O=CN1CCNC1=O +unique canonical hydrogen rankings | 4.0000 | O=CN1CCNC1=O +unique canonical nitrogen rankings | 2.0000 | O=CN1CCNC1=O +number of unique environments for oxygen | 2.0000 | O=CN1CCNC1=O +unique canonical phosphorus rankings | 0.0000 | O=CN1CCNC1=O +number of unique environments for sulfur | 0.0000 | O=CN1CCNC1=O +number of unique environments for fluorine | 0.0000 | O=CN1CCNC1=O +unique canonical chlorine rankings | 0.0000 | O=CN1CCNC1=O +unique canonical bromine rankings | 0.0000 | O=CN1CCNC1=O +unique canonical iodine rankings | 0.0000 | O=CN1CCNC1=O +number of carboxyl groups | 0.0000 | O=CN1CCNC1=O +number of CO groups | 2.0000 | O=CN1CCNC1=O +number of ether groups | 0.0000 | O=CN1CCNC1=O +number of alkanol groups | 0.0000 | O=CN1CCNC1=O +thiol group count | 0.0000 | O=CN1CCNC1=O +halogen group count | 0.0000 | O=CN1CCNC1=O +amine group count | 0.0000 | O=CN1CCNC1=O +number of amide groups | 0.0000 | O=CN1CCNC1=O +number of ketone groups | 0.0000 | O=CN1CCNC1=O +is carboxyl group present | 0.0000 | O=CN1CCNC1=O +is carbonyl group present | 1.0000 | O=CN1CCNC1=O +does the molecule contain ether group | 0.0000 | O=CN1CCNC1=O +does the molecule contain alkanol group | 0.0000 | O=CN1CCNC1=O +does the molecule contain thiol group | 0.0000 | O=CN1CCNC1=O +does the molecule contain halogen group | 0.0000 | O=CN1CCNC1=O +is amine group present | 0.0000 | O=CN1CCNC1=O +is amide group present | 0.0000 | O=CN1CCNC1=O +does the molecule contain ketone group | 0.0000 | O=CN1CCNC1=O +cyclopropane rings count | 0.0000 | O=CN1CCNC1=O +spiropentane rings count | 0.0000 | O=CN1CCNC1=O +cyclobutane rings count | 0.0000 | O=CN1CCNC1=O +number of cyclopentane rings | 0.0000 | O=CN1CCNC1=O +furan rings count | 0.0000 | O=CN1CCNC1=O +thiophene rings count | 0.0000 | O=CN1CCNC1=O +pyrrole rings count | 0.0000 | O=CN1CCNC1=O +2h-pyrrole rings count | 0.0000 | O=CN1CCNC1=O +3h-pyrrole rings count | 0.0000 | O=CN1CCNC1=O +pyrazole rings count | 0.0000 | O=CN1CCNC1=O +number of 2h-imidazole rings | 0.0000 | O=CN1CCNC1=O +number of 1,2,3-triazole rings | 0.0000 | O=CN1CCNC1=O +number of 1,2,4-triazole rings | 0.0000 | O=CN1CCNC1=O +1,2-dithiole rings count | 0.0000 | O=CN1CCNC1=O +1,3-dithiole rings count | 0.0000 | O=CN1CCNC1=O +3h-1,2-oxathiole rings count | 0.0000 | O=CN1CCNC1=O +isoxazole rings count | 0.0000 | O=CN1CCNC1=O +number of oxazole rings | 0.0000 | O=CN1CCNC1=O +thiazole rings count | 0.0000 | O=CN1CCNC1=O +number of isothiazole rings | 0.0000 | O=CN1CCNC1=O +1,2,3-oxadiazole rings count | 0.0000 | O=CN1CCNC1=O +1,2,4-oxadiazole rings count | 0.0000 | O=CN1CCNC1=O +number of 1,2,5-oxadiazole rings | 0.0000 | O=CN1CCNC1=O +1,3,4-oxadiazole rings count | 0.0000 | O=CN1CCNC1=O +1,2,3,4-oxatriazole rings count | 0.0000 | O=CN1CCNC1=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=CN1CCNC1=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=CN1CCNC1=O +number of 1,2,4-dioxazole rings | 0.0000 | O=CN1CCNC1=O +1,3,2-dioxazole rings count | 0.0000 | O=CN1CCNC1=O +1,3,4-dioxazole rings count | 0.0000 | O=CN1CCNC1=O +5h-1,2,5-oxathiazole rings count | 0.0000 | O=CN1CCNC1=O +number of 1,3-oxathiole rings | 0.0000 | O=CN1CCNC1=O +benzene rings count | 0.0000 | O=CN1CCNC1=O +cyclohexane rings count | 0.0000 | O=CN1CCNC1=O +number of 2h-pyran rings | 0.0000 | O=CN1CCNC1=O +4h-pyran rings count | 0.0000 | O=CN1CCNC1=O +2h-pyran-2-one rings count | 0.0000 | O=CN1CCNC1=O +number of 4h-pyran-4-one rings | 0.0000 | O=CN1CCNC1=O +1,2-dioxin rings count | 0.0000 | O=CN1CCNC1=O +1,3-dioxin rings count | 0.0000 | O=CN1CCNC1=O +number of pyridine rings | 0.0000 | O=CN1CCNC1=O +number of pyridazine rings | 0.0000 | O=CN1CCNC1=O +pyrimidine rings count | 0.0000 | O=CN1CCNC1=O +number of pyrazine rings | 0.0000 | O=CN1CCNC1=O +piperazine rings count | 0.0000 | O=CN1CCNC1=O +number of 1,3,5-triazine rings | 0.0000 | O=CN1CCNC1=O +1,2,4-triazine rings count | 0.0000 | O=CN1CCNC1=O +1,2,3-triazine rings count | 0.0000 | O=CN1CCNC1=O +number of 4h-1,2-oxazine rings | 0.0000 | O=CN1CCNC1=O +2h-1,3-oxazine rings count | 0.0000 | O=CN1CCNC1=O +number of 6h-1,3-oxazine rings | 0.0000 | O=CN1CCNC1=O +6h-1,2-oxazine rings count | 0.0000 | O=CN1CCNC1=O +number of 1,4-oxazine rings | 0.0000 | O=CN1CCNC1=O +2h-1,2-oxazine rings count | 0.0000 | O=CN1CCNC1=O +number of 4h-1,4-oxazine rings | 0.0000 | O=CN1CCNC1=O +1,2,5-oxathiazine rings count | 0.0000 | O=CN1CCNC1=O +1,2,6-oxathiazine rings count | 0.0000 | O=CN1CCNC1=O +number of 1,2,4-oxadiazine rings | 0.0000 | O=CN1CCNC1=O +number of 1,3,5-oxadiazine rings | 0.0000 | O=CN1CCNC1=O +number of morpholine rings | 0.0000 | O=CN1CCNC1=O +azepine rings count | 0.0000 | O=CN1CCNC1=O +oxepin rings count | 0.0000 | O=CN1CCNC1=O +thiepin rings count | 0.0000 | O=CN1CCNC1=O +number of 4h-1,2-diazepine rings | 0.0000 | O=CN1CCNC1=O +number of indene rings | 0.0000 | O=CN1CCNC1=O +2h-indene rings count | 0.0000 | O=CN1CCNC1=O +benzofuran rings count | 0.0000 | O=CN1CCNC1=O +number of isobenzofuran rings | 0.0000 | O=CN1CCNC1=O +number of benzo-b-thiophene rings | 0.0000 | O=CN1CCNC1=O +number of benzo-c-thiophene rings | 0.0000 | O=CN1CCNC1=O +number of indole rings | 0.0000 | O=CN1CCNC1=O +number of 3h-indole rings | 0.0000 | O=CN1CCNC1=O +number of 1h-indole rings | 0.0000 | O=CN1CCNC1=O +cyclopenta-b-pyridine rings count | 0.0000 | O=CN1CCNC1=O +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=CN1CCNC1=O +number of indazole rings | 0.0000 | O=CN1CCNC1=O +number of benzisoxazole rings | 0.0000 | O=CN1CCNC1=O +benzoxazole rings count | 0.0000 | O=CN1CCNC1=O +2,1-benzisoxazole rings count | 0.0000 | O=CN1CCNC1=O +naphthalene rings count | 0.0000 | O=CN1CCNC1=O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=CN1CCNC1=O +number of octahydronaphthalene rings | 0.0000 | O=CN1CCNC1=O +number of 2h-1-benzopyran rings | 0.0000 | O=CN1CCNC1=O +2h-1-benzopyran-2-one rings count | 0.0000 | O=CN1CCNC1=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=CN1CCNC1=O +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=CN1CCNC1=O +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=CN1CCNC1=O +number of quinoline rings | 0.0000 | O=CN1CCNC1=O +number of isoquinoline rings | 0.0000 | O=CN1CCNC1=O +cinnoline rings count | 0.0000 | O=CN1CCNC1=O +quinazoline rings count | 0.0000 | O=CN1CCNC1=O +1,8-napthyhridine rings count | 0.0000 | O=CN1CCNC1=O +number of 1,7-napththyridine rings | 0.0000 | O=CN1CCNC1=O +1,5-napththridine rings count | 0.0000 | O=CN1CCNC1=O +number of 1,6-napthyridine rings | 0.0000 | O=CN1CCNC1=O +2h-1,3-benzoxazine rings count | 0.0000 | O=CN1CCNC1=O +2h-1,4-benzoxazine rings count | 0.0000 | O=CN1CCNC1=O +1h-2,3-benzoxazine rings count | 0.0000 | O=CN1CCNC1=O +4h-3,1-benzoxazine rings count | 0.0000 | O=CN1CCNC1=O +2h-1,2-benzoxazine rings count | 0.0000 | O=CN1CCNC1=O +4h-1,3-benzoxazine rings count | 0.0000 | O=CN1CCNC1=O +anthracene rings count | 0.0000 | O=CN1CCNC1=O +phenanthrene rings count | 0.0000 | O=CN1CCNC1=O +phenalene rings count | 0.0000 | O=CN1CCNC1=O +fluorene rings count | 0.0000 | O=CN1CCNC1=O +carbazole rings count | 0.0000 | O=CN1CCNC1=O +xanthene rings count | 0.0000 | O=CN1CCNC1=O +acridine rings count | 0.0000 | O=CN1CCNC1=O +norpinane rings count | 0.0000 | O=CN1CCNC1=O +number of 7h-purine rings | 0.0000 | O=CN1CCNC1=O +number of steroid-ring-system rings | 0.0000 | O=CN1CCNC1=O +does the molecule contain cyclopropane rin | 0.0000 | O=CN1CCNC1=O +is spiropentane ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain cyclobutane rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain cyclopentane rin | 0.0000 | O=CN1CCNC1=O +is furan ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain thiophene rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain pyrrole rin | 0.0000 | O=CN1CCNC1=O +is 2h-pyrrole ring present | 0.0000 | O=CN1CCNC1=O +is 3h-pyrrole ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain pyrazole rin | 0.0000 | O=CN1CCNC1=O +is 2h-imidazole ring present | 0.0000 | O=CN1CCNC1=O +is 1,2,3-triazole ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=CN1CCNC1=O +is 1,2-dithiole ring present | 0.0000 | O=CN1CCNC1=O +is 1,3-dithiole ring present | 0.0000 | O=CN1CCNC1=O +is 3h-1,2-oxathiole ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain isoxazole rin | 0.0000 | O=CN1CCNC1=O +is oxazole ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain thiazole rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain isothiazole rin | 0.0000 | O=CN1CCNC1=O +is 1,2,3-oxadiazole ring present | 0.0000 | O=CN1CCNC1=O +is 1,2,4-oxadiazole ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=CN1CCNC1=O +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=CN1CCNC1=O +is 1,3,2-dioxazole ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=CN1CCNC1=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=CN1CCNC1=O +is 1,3-oxathiole ring present | 0.0000 | O=CN1CCNC1=O +is benzene ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain cyclohexane rin | 0.0000 | O=CN1CCNC1=O +is 2h-pyran ring present | 0.0000 | O=CN1CCNC1=O +is 4h-pyran ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=CN1CCNC1=O +is 4h-pyran-4-one ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,2-dioxin rin | 0.0000 | O=CN1CCNC1=O +is 1,3-dioxin ring present | 0.0000 | O=CN1CCNC1=O +is pyridine ring present | 0.0000 | O=CN1CCNC1=O +is pyridazine ring present | 0.0000 | O=CN1CCNC1=O +is pyrimidine ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain pyrazine rin | 0.0000 | O=CN1CCNC1=O +is piperazine ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=CN1CCNC1=O +is 1,2,4-triazine ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=CN1CCNC1=O +is 4h-1,2-oxazine ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=CN1CCNC1=O +is 6h-1,3-oxazine ring present | 0.0000 | O=CN1CCNC1=O +is 6h-1,2-oxazine ring present | 0.0000 | O=CN1CCNC1=O +is 1,4-oxazine ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=CN1CCNC1=O +is 1,3,5-oxadiazine ring present | 0.0000 | O=CN1CCNC1=O +is morpholine ring present | 0.0000 | O=CN1CCNC1=O +is azepine ring present | 0.0000 | O=CN1CCNC1=O +is oxepin ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain thiepin rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain indene rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 2h-indene rin | 0.0000 | O=CN1CCNC1=O +is benzofuran ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain isobenzofuran rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=CN1CCNC1=O +is benzo-c-thiophene ring present | 0.0000 | O=CN1CCNC1=O +is indole ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 3h-indole rin | 0.0000 | O=CN1CCNC1=O +is 1h-indole ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=CN1CCNC1=O +is indazole ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain benzisoxazole rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain benzoxazole rin | 0.0000 | O=CN1CCNC1=O +is 2,1-benzisoxazole ring present | 0.0000 | O=CN1CCNC1=O +is naphthalene ring present | 0.0000 | O=CN1CCNC1=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=CN1CCNC1=O +is octahydronaphthalene ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=CN1CCNC1=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=CN1CCNC1=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=CN1CCNC1=O +is quinoline ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain isoquinoline rin | 0.0000 | O=CN1CCNC1=O +is cinnoline ring present | 0.0000 | O=CN1CCNC1=O +is quinazoline ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 1,5-napththridine rin | 0.0000 | O=CN1CCNC1=O +is 1,6-napthyridine ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=CN1CCNC1=O +is 1h-2,3-benzoxazine ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=CN1CCNC1=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=CN1CCNC1=O +is 4h-1,3-benzoxazine ring present | 0.0000 | O=CN1CCNC1=O +is anthracene ring present | 0.0000 | O=CN1CCNC1=O +is phenanthrene ring present | 0.0000 | O=CN1CCNC1=O +is phenalene ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain fluorene rin | 0.0000 | O=CN1CCNC1=O +is carbazole ring present | 0.0000 | O=CN1CCNC1=O +is xanthene ring present | 0.0000 | O=CN1CCNC1=O +is acridine ring present | 0.0000 | O=CN1CCNC1=O +is norpinane ring present | 0.0000 | O=CN1CCNC1=O +is 7h-purine ring present | 0.0000 | O=CN1CCNC1=O +does the molecule contain steroid-ring-system rin | 0.0000 | O=CN1CCNC1=O +number of single bonds | 58.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +double bonds count | 3.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +triple bonds count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +quadruple bonds count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +quintuple bonds count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +total number of hextuple bonds | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +one and a half bonds count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of two and a half bonds | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +total number of three and a half bonds | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +four and a half bonds count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +five and a half bonds count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +aromatic bonds count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +ionic bonds count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +total number of hydrogen bonds | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of three-center bonds | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of dative one-electron bonds | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of dative two-electron bonds | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of zero-order bonds | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +bonds count | 61.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +rotable bonds count | 10.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +total number of valence electrons | 142.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +mass of a molecule | 0.0993 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +ratio of carbon atoms | 0.3333 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +ratio of hydrogen atoms | 0.5833 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +nitrogen atoms ratio | 0.0500 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +oxygen atoms ratio | 0.0333 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of carbon atoms | 20.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of hydrogen atoms | 35.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of nitrogen atoms | 3.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +total number of oxygen atoms | 2.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +atoms count | 60.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of hydrogen bond acceptors | 3.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +hydrogen bond donors count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +first PMI | 0.0065 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +second principal moments ratio (PMI) | 0.0078 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +third principal moments ratio | 0.0085 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +the deviation of a surface or object from a perfect sphere | 0.3804 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +eccentricity | 0.9845 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +first normalized principal moments ratio | 0.1752 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +second NPR | 0.9061 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +root-mean-square distance of the atoms from its center of mass | 4.5455 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +closeness to a perfect sphere | 0.2012 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +unique canonical carbon rankings | 18.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +unique canonical hydrogen rankings | 15.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +unique canonical nitrogen rankings | 3.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of unique environments for oxygen | 2.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of unique environments for phosphorus | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of unique environments for sulfur | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +unique canonical fluorine rankings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +unique canonical chlorine rankings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of unique environments for bromine | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of unique environments for iodine | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +carboxyl group count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +carbonyl group count | 2.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of C4H10O groups | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +alkanol group count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of HSR groups | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of halogen groups | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of amine groups | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of amide groups | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +ketone group count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain carboxyl group | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain carbonyl group | 1.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain ether group | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain alkanol group | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain thiol group | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is halogen group present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is amine group present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is amide group present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain ketone group | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of cyclopropane rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of spiropentane rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of cyclobutane rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of cyclopentane rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of furan rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of thiophene rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +pyrrole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 2h-pyrrole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 3h-pyrrole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of pyrazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 2h-imidazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,2,3-triazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,2,4-triazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,2-dithiole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,3-dithiole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +3h-1,2-oxathiole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +isoxazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of oxazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +thiazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +isothiazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,2,3-oxadiazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,2,4-oxadiazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,2,5-oxadiazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,3,4-oxadiazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,2,4-dioxazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,3,2-dioxazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,3,4-dioxazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,3-oxathiole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of benzene rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +cyclohexane rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +2h-pyran rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 4h-pyran rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +2h-pyran-2-one rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +4h-pyran-4-one rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,2-dioxin rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,3-dioxin rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +pyridine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of pyridazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of pyrimidine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of pyrazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of piperazine rings | 1.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,3,5-triazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,2,4-triazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,2,3-triazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +4h-1,2-oxazine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 2h-1,3-oxazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 6h-1,3-oxazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +6h-1,2-oxazine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,4-oxazine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +2h-1,2-oxazine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +4h-1,4-oxazine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,2,6-oxathiazine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,2,4-oxadiazine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +morpholine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of azepine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of oxepin rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of thiepin rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 4h-1,2-diazepine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of indene rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +2h-indene rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of benzofuran rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +isobenzofuran rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +benzo-b-thiophene rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +benzo-c-thiophene rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of indole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +3h-indole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1h-indole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +indazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +benzisoxazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of benzoxazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 2,1-benzisoxazole rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of naphthalene rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +octahydronaphthalene rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +2h-1-benzopyran rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +4h-1-benzopyran-4-one rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +quinoline rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of isoquinoline rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of cinnoline rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +quinazoline rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,8-napthyhridine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,7-napththyridine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 1,5-napththridine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1,6-napthyridine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +1h-2,3-benzoxazine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +4h-1,3-benzoxazine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +anthracene rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of phenanthrene rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of phenalene rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +fluorene rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +carbazole rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +xanthene rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +acridine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of norpinane rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +7h-purine rings count | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +number of steroid-ring-system rings | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is cyclopropane ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain spiropentane rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is cyclobutane ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain cyclopentane rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is furan ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain thiophene rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is pyrrole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 3h-pyrrole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is pyrazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 2h-imidazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,2,3-triazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,2-dithiole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is isoxazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain oxazole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain thiazole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is isothiazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,3,2-dioxazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,3,4-dioxazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain benzene rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is cyclohexane ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 2h-pyran ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 4h-pyran ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 2h-pyran-2-one ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 4h-pyran-4-one ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is pyridine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is pyridazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is pyrimidine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is pyrazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain piperazine rin | 1.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,2,4-triazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,2,3-triazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 2h-1,2-oxazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 4h-1,4-oxazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,2,5-oxathiazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,2,6-oxathiazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,3,5-oxadiazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain morpholine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is azepine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is oxepin ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is thiepin ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain indene rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 2h-indene ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain benzofuran rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain isobenzofuran rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is benzo-b-thiophene ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain indole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 3h-indole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1h-indole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is indazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is benzisoxazole ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain benzoxazole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain naphthalene rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is octahydronaphthalene ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 2h-1-benzopyran ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is quinoline ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is isoquinoline ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is cinnoline ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain quinazoline rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,8-napthyhridine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,7-napththyridine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,5-napththridine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 1,6-napthyridine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is anthracene ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is phenanthrene ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is phenalene ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain fluorene rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain carbazole rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is xanthene ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is acridine ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is norpinane ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +does the molecule contain 7h-purine rin | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +is steroid-ring-system ring present | 0.0000 | CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1 +total number of single bonds | 45.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +double bonds count | 1.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +triple bonds count | 1.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of quadruple bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of quintuple bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of hextuple bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of one and a half bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of two and a half bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of three and a half bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +four and a half bonds count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of five and a half bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of aromatic bonds | 16.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of ionic bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +hydrogen bonds count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of three-center bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of dative one-electron bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of dative two-electron bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of zero-order bonds | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +bonds count | 63.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of rotable bonds | 4.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of valence electrons | 166.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +molecular mass | 0.1236 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +carbon atoms ratio | 0.4237 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +percent of hydrogen atoms | 0.4576 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +nitrogen atoms ratio | 0.0508 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +oxygen atoms ratio | 0.0678 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of carbon atoms | 25.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of hydrogen atoms | 27.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +nitrogen atoms count | 3.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of oxygen atoms | 4.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +atoms count | 59.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of hydrogen bond acceptors | 7.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +total number of hydrogen bond donors | 2.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +first PMI | 0.0065 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +second PMI | 0.0182 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +third PMI | 0.0189 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +asphericity of a molecule | 0.7660 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +eccentricity | 0.9968 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1st normalized principal moments ratio | 0.0794 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +second NPR | 0.9535 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +root-mean-square distance of the atoms from its center of mass | 6.0045 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +spherocity index of a molecule | 0.0705 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +unique canonical carbon rankings | 21.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +unique canonical hydrogen rankings | 13.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of unique environments for nitrogen | 3.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +unique canonical oxygen rankings | 4.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +unique canonical phosphorus rankings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +unique canonical sulfur rankings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +unique canonical fluorine rankings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of unique environments for chlorine | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of unique environments for bromine | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +unique canonical iodine rankings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of carboxyl groups | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of CO groups | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +ether group count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +alkanol group count | 2.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of thiol groups | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of halogen groups | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of amine groups | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +amide group count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of ketone groups | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain carboxyl group | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is carbonyl group present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is ether group present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is alkanol group present | 1.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain thiol group | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain halogen group | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain amine group | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is amide group present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is ketone group present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of cyclopropane rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of spiropentane rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +cyclobutane rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of cyclopentane rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of furan rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of thiophene rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of pyrrole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +2h-pyrrole rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 3h-pyrrole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of pyrazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +2h-imidazole rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,2,3-triazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,2,4-triazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,2-dithiole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,3-dithiole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of isoxazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of oxazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of thiazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of isothiazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1,2,3-oxadiazole rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1,2,5-oxadiazole rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1,3,4-oxadiazole rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1,2,4-dioxazole rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1,3,2-dioxazole rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,3,4-dioxazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,3-oxathiole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +benzene rings count | 1.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of cyclohexane rings | 2.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 2h-pyran rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +4h-pyran rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +2h-pyran-2-one rings count | 1.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 4h-pyran-4-one rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,2-dioxin rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,3-dioxin rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +pyridine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of pyridazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of pyrimidine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of pyrazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +piperazine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1,3,5-triazine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,2,4-triazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,2,3-triazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +4h-1,2-oxazine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +2h-1,3-oxazine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 6h-1,3-oxazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +6h-1,2-oxazine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1,4-oxazine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +2h-1,2-oxazine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 4h-1,4-oxazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1,2,5-oxathiazine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +morpholine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of azepine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +oxepin rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of thiepin rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 4h-1,2-diazepine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of indene rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +2h-indene rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of benzofuran rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +isobenzofuran rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +benzo-b-thiophene rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of benzo-c-thiophene rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of indole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 3h-indole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1h-indole rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of indazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of benzisoxazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of benzoxazole rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +2,1-benzisoxazole rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +naphthalene rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +octahydronaphthalene rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 2h-1-benzopyran rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +2h-1-benzopyran-2-one rings count | 1.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of quinoline rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of isoquinoline rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +cinnoline rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of quinazoline rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,8-napthyhridine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1,7-napththyridine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1,5-napththridine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 1,6-napthyridine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +1h-2,3-benzoxazine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +2h-1,2-benzoxazine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +anthracene rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +phenanthrene rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of phenalene rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of fluorene rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +carbazole rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +xanthene rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +acridine rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +norpinane rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of 7h-purine rings | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +steroid-ring-system rings count | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain cyclopropane rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain spiropentane rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is cyclobutane ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is cyclopentane ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain furan rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain thiophene rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is pyrrole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 3h-pyrrole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain pyrazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,3-dithiole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain isoxazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain oxazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is thiazole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is isothiazole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,2,4-dioxazole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,3-oxathiole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain benzene rin | 1.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is cyclohexane ring present | 1.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 2h-pyran ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 4h-pyran rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 2h-pyran-2-one rin | 1.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 4h-pyran-4-one ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,2-dioxin ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,3-dioxin ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is pyridine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is pyridazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is pyrimidine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is pyrazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is piperazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,2,4-triazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,2,3-triazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 6h-1,3-oxazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 6h-1,2-oxazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 2h-1,2-oxazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 4h-1,4-oxazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain morpholine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is azepine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is oxepin ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is thiepin ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 4h-1,2-diazepine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain indene rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 2h-indene ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is benzofuran ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is isobenzofuran ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is indole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 3h-indole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1h-indole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain indazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain benzisoxazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain benzoxazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 2,1-benzisoxazole ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is naphthalene ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is octahydronaphthalene ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 2h-1-benzopyran ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 2h-1-benzopyran-2-one ring present | 1.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain quinoline rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is isoquinoline ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain cinnoline rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain quinazoline rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 1,6-napthyridine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is anthracene ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain phenanthrene rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is phenalene ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is fluorene ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain carbazole rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is xanthene ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain acridine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain norpinane rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +does the molecule contain 7h-purine rin | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +is steroid-ring-system ring present | 0.0000 | O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 +number of single bonds | 33.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of double bonds | 2.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +triple bonds count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +quadruple bonds count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +quintuple bonds count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +hextuple bonds count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +total number of one and a half bonds | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +total number of two and a half bonds | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +three and a half bonds count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +total number of four and a half bonds | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +total number of five and a half bonds | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +total number of aromatic bonds | 12.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of ionic bonds | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +hydrogen bonds count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +three-center bonds count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +dative one-electron bonds count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +dative two-electron bonds count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +zero-order bonds count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of bonds | 47.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +rotable bonds count | 9.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +total number of valence electrons | 126.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +mass of a molecule | 0.0926 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +ratio of carbon atoms | 0.3913 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +percent of hydrogen atoms | 0.4783 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +nitrogen atoms ratio | 0.0870 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +ratio of oxygen atoms | 0.0435 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +carbon atoms count | 18.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of hydrogen atoms | 22.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +total number of nitrogen atoms | 4.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +oxygen atoms count | 2.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of atoms | 46.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +total number of hydrogen bond acceptors | 4.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of hydrogen bond donors | 2.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1st principal moments ratio | 0.0048 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +2nd principal moments ratio | 0.0099 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +third PMI | 0.0103 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.7122 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +eccentricity | 0.9942 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1st normalized principal moments ratio | 0.1077 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +2nd normalized principal moments ratio | 0.9473 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +RMS distance of the molecule's atoms from its center of mass | 5.1431 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +spherocity index of a molecule | 0.1171 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +unique canonical carbon rankings | 15.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of unique environments for hydrogen | 12.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of unique environments for nitrogen | 4.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +unique canonical oxygen rankings | 2.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +unique canonical phosphorus rankings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of unique environments for sulfur | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +unique canonical fluorine rankings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of unique environments for chlorine | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +unique canonical bromine rankings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of unique environments for iodine | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of carboxyl groups | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of CO groups | 2.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of C4H10O groups | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +alkanol group count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of thiol groups | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +halogen group count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of amine groups | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of amide groups | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +ketone group count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain carboxyl group | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is carbonyl group present | 1.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain ether group | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is alkanol group present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is thiol group present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is halogen group present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is amine group present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain amide group | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain ketone group | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of cyclopropane rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of spiropentane rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of cyclobutane rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +cyclopentane rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of furan rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of thiophene rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of pyrrole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +2h-pyrrole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +3h-pyrrole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +pyrazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 2h-imidazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,2,3-triazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,2,4-triazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,2-dithiole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,3-dithiole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +3h-1,2-oxathiole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +isoxazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +oxazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of thiazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of isothiazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,2,4-oxadiazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,3,2-dioxazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,3,4-dioxazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,3-oxathiole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +benzene rings count | 1.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +cyclohexane rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +2h-pyran rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +4h-pyran rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +2h-pyran-2-one rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +4h-pyran-4-one rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,2-dioxin rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,3-dioxin rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +pyridine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +pyridazine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +pyrimidine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +pyrazine rings count | 1.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +piperazine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,3,5-triazine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,2,4-triazine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,2,3-triazine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +2h-1,3-oxazine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,4-oxazine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,2,5-oxathiazine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,2,4-oxadiazine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +morpholine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +azepine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +oxepin rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of thiepin rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +4h-1,2-diazepine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +indene rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +2h-indene rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +benzofuran rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of isobenzofuran rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +benzo-b-thiophene rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +benzo-c-thiophene rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of indole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +3h-indole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1h-indole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of indazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of benzisoxazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +benzoxazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +2,1-benzisoxazole rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of naphthalene rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of octahydronaphthalene rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +2h-1-benzopyran rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of quinoline rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +isoquinoline rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of cinnoline rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of quinazoline rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,8-napthyhridine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +1,7-napththyridine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,5-napththridine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1,6-napthyridine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of anthracene rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of phenanthrene rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of phenalene rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +fluorene rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of carbazole rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +xanthene rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +acridine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +norpinane rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +7h-purine rings count | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of steroid-ring-system rings | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain cyclopropane rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is spiropentane ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is cyclobutane ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is cyclopentane ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is furan ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain thiophene rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is pyrrole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 2h-pyrrole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain pyrazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,2,3-triazole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,2-dithiole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,3-dithiole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain isoxazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain oxazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain thiazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain isothiazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,3-oxathiole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain benzene rin | 1.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain cyclohexane rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 4h-pyran ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 2h-pyran-2-one ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,2-dioxin ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,3-dioxin ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain pyridine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain pyridazine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain pyrimidine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain pyrazine rin | 1.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is piperazine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,2,4-triazine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,4-oxazine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain morpholine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain azepine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain oxepin rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain thiepin rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain indene rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 2h-indene rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is benzofuran ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is isobenzofuran ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain indole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 3h-indole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1h-indole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain indazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is benzoxazole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is naphthalene ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain quinoline rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is isoquinoline ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is cinnoline ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is quinazoline ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,7-napththyridine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,5-napththridine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 1,6-napthyridine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is anthracene ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain phenanthrene rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain phenalene rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain fluorene rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is carbazole ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is xanthene ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is acridine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain norpinane rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +is 7h-purine ring present | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1 +number of single bonds | 30.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +total number of double bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +total number of triple bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of quadruple bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +total number of quintuple bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of hextuple bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of one and a half bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +total number of two and a half bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +total number of three and a half bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +total number of four and a half bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +five and a half bonds count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +aromatic bonds count | 12.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of ionic bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +total number of hydrogen bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +three-center bonds count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +total number of dative one-electron bonds | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +dative two-electron bonds count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +zero-order bonds count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +total number of bonds | 42.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +rotable bonds count | 10.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of valence electrons | 112.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +mass of a molecule | 0.0816 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +percent of carbon atoms | 0.3902 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +ratio of hydrogen atoms | 0.4878 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +percent of nitrogen atoms | 0.0488 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +percent of oxygen atoms | 0.0732 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +carbon atoms count | 16.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +total number of hydrogen atoms | 20.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +nitrogen atoms count | 2.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +total number of oxygen atoms | 3.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +atoms count | 41.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of hydrogen bond acceptors | 5.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +hydrogen bond donors count | 1.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +first principal moments ratio | 0.0052 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +second PMI | 0.0036 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +third PMI | 0.0044 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +the deviation of a surface or object from a perfect sphere | 0.4797 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +eccentricity | 0.9622 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +first NPR | 0.2725 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +second normalized principal moments ratio | 0.8126 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +root-mean-square distance of the atoms from its center of mass | 3.6102 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +closeness to a perfect sphere | 0.2190 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +unique canonical carbon rankings | 11.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +unique canonical hydrogen rankings | 8.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of unique environments for nitrogen | 2.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of unique environments for oxygen | 2.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +unique canonical phosphorus rankings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of unique environments for sulfur | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of unique environments for fluorine | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +unique canonical chlorine rankings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of unique environments for bromine | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of unique environments for iodine | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of carboxyl groups | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +carbonyl group count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +ether group count | 3.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of alkanol groups | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of thiol groups | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of halogen groups | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +amine group count | 1.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +amide group count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of ketone groups | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is carboxyl group present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain carbonyl group | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain ether group | 1.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain alkanol group | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain thiol group | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is halogen group present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is amine group present | 1.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain amide group | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is ketone group present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +cyclopropane rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +spiropentane rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +cyclobutane rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of cyclopentane rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of furan rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +thiophene rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +pyrrole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +2h-pyrrole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +3h-pyrrole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +pyrazole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 2h-imidazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,2,3-triazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,2,4-triazole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,2-dithiole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,3-dithiole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +3h-1,2-oxathiole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of isoxazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +oxazole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +thiazole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of isothiazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,2,3-oxadiazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,2,4-oxadiazole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,2,5-oxadiazole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,3,4-oxadiazole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,2,3,4-oxatriazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,2,3,5-oxatriazole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,2,4-dioxazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,3,2-dioxazole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,3,4-dioxazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,3-oxathiole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of benzene rings | 1.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +cyclohexane rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +2h-pyran rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 4h-pyran rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +2h-pyran-2-one rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +4h-pyran-4-one rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,2-dioxin rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,3-dioxin rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +pyridine rings count | 1.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of pyridazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +pyrimidine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +pyrazine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +piperazine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,3,5-triazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,2,4-triazine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,2,3-triazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 4h-1,2-oxazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +2h-1,3-oxazine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +6h-1,3-oxazine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 6h-1,2-oxazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,4-oxazine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +2h-1,2-oxazine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +4h-1,4-oxazine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,2,5-oxathiazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,2,6-oxathiazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,2,4-oxadiazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,3,5-oxadiazine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +morpholine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of azepine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +oxepin rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of thiepin rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +4h-1,2-diazepine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of indene rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +2h-indene rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +benzofuran rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +isobenzofuran rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +benzo-b-thiophene rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +benzo-c-thiophene rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of indole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +3h-indole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1h-indole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of cyclopenta-b-pyridine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of indazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +benzisoxazole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of benzoxazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 2,1-benzisoxazole rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of naphthalene rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of octahydronaphthalene rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 2h-1-benzopyran rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 2h-1-benzopyran-2-one rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 4h-1-benzopyran-4-one rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1h-2-benzopyran-1-one rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of quinoline rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +isoquinoline rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +cinnoline rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +quinazoline rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,8-napthyhridine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,7-napththyridine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +1,5-napththridine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1,6-napthyridine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 1h-2,3-benzoxazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +4h-3,1-benzoxazine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 2h-1,2-benzoxazine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +4h-1,3-benzoxazine rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of anthracene rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of phenanthrene rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +phenalene rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of fluorene rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +carbazole rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of xanthene rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of acridine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +norpinane rings count | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of 7h-purine rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of steroid-ring-system rings | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is cyclopropane ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is spiropentane ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is cyclobutane ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is cyclopentane ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is furan ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain thiophene rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is pyrrole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 2h-pyrrole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 3h-pyrrole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain pyrazole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 2h-imidazole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,2,3-triazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is isoxazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain oxazole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is thiazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is isothiazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,2,5-oxadiazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,3,4-oxadiazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,2,4-dioxazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,3,2-dioxazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,3,4-dioxazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain benzene rin | 1.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain cyclohexane rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 2h-pyran rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 4h-pyran ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 2h-pyran-2-one ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 4h-pyran-4-one ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,2-dioxin ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1,3-dioxin rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain pyridine rin | 1.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain pyridazine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is pyrimidine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is pyrazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain piperazine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,3,5-triazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1,2,4-triazine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,2,3-triazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 2h-1,3-oxazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 6h-1,2-oxazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,4-oxazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 2h-1,2-oxazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,2,5-oxathiazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,2,4-oxadiazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,3,5-oxadiazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is morpholine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain azepine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain oxepin rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is thiepin ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 4h-1,2-diazepine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain indene rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 2h-indene rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain benzofuran rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is isobenzofuran ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain benzo-b-thiophene rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is benzo-c-thiophene ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is indole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 3h-indole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1h-indole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain indazole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is benzisoxazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain benzoxazole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain naphthalene rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain octahydronaphthalene rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is quinoline ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain isoquinoline rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is cinnoline ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is quinazoline ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,7-napththyridine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,5-napththridine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1,6-napthyridine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain anthracene rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain phenanthrene rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is phenalene ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is fluorene ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is carbazole ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain xanthene rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is acridine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +does the molecule contain norpinane rin | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is 7h-purine ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +is steroid-ring-system ring present | 0.0000 | COc1cc(CNCc2ccncc2)cc(OC)c1OC +number of single bonds | 11.0000 | CSc1n[nH]c2[nH]nc(C)c12 +double bonds count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of triple bonds | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +quadruple bonds count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +total number of quintuple bonds | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +total number of hextuple bonds | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +one and a half bonds count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +total number of two and a half bonds | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of three and a half bonds | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of four and a half bonds | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +total number of five and a half bonds | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of aromatic bonds | 9.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of ionic bonds | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +total number of hydrogen bonds | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +total number of three-center bonds | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +total number of dative one-electron bonds | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +dative two-electron bonds count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +zero-order bonds count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of bonds | 20.0000 | CSc1n[nH]c2[nH]nc(C)c12 +rotable bonds count | 3.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of valence electrons | 58.0000 | CSc1n[nH]c2[nH]nc(C)c12 +molecular mass | 0.0469 | CSc1n[nH]c2[nH]nc(C)c12 +carbon atoms ratio | 0.3158 | CSc1n[nH]c2[nH]nc(C)c12 +percent of hydrogen atoms | 0.4211 | CSc1n[nH]c2[nH]nc(C)c12 +percent of nitrogen atoms | 0.2105 | CSc1n[nH]c2[nH]nc(C)c12 +oxygen atoms ratio | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of carbon atoms | 6.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of hydrogen atoms | 8.0000 | CSc1n[nH]c2[nH]nc(C)c12 +nitrogen atoms count | 4.0000 | CSc1n[nH]c2[nH]nc(C)c12 +oxygen atoms count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +total number of atoms | 19.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of hydrogen bond acceptors | 3.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of hydrogen bond donors | 2.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1st principal moments ratio | 0.0015 | CSc1n[nH]c2[nH]nc(C)c12 +second principal moments ratio (PMI) | 0.0008 | CSc1n[nH]c2[nH]nc(C)c12 +third PMI | 0.0011 | CSc1n[nH]c2[nH]nc(C)c12 +the deviation of a surface or object from a perfect sphere | 0.3554 | CSc1n[nH]c2[nH]nc(C)c12 +eccentricity of a molecule | 0.9505 | CSc1n[nH]c2[nH]nc(C)c12 +first NPR | 0.3108 | CSc1n[nH]c2[nH]nc(C)c12 +second normalized principal moments ratio | 0.6961 | CSc1n[nH]c2[nH]nc(C)c12 +root-mean-square distance of the atoms from its center of mass | 2.3400 | CSc1n[nH]c2[nH]nc(C)c12 +spherocity index | 0.0599 | CSc1n[nH]c2[nH]nc(C)c12 +unique canonical carbon rankings | 6.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of unique environments for hydrogen | 4.0000 | CSc1n[nH]c2[nH]nc(C)c12 +unique canonical nitrogen rankings | 4.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of unique environments for oxygen | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of unique environments for phosphorus | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +unique canonical sulfur rankings | 1.0000 | CSc1n[nH]c2[nH]nc(C)c12 +unique canonical fluorine rankings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +unique canonical chlorine rankings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +unique canonical bromine rankings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of unique environments for iodine | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +carboxyl group count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +carbonyl group count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +ether group count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +alkanol group count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +thiol group count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of halogen groups | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +amine group count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +amide group count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +ketone group count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is carboxyl group present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain carbonyl group | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is ether group present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is alkanol group present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is thiol group present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain halogen group | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain amine group | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain amide group | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is ketone group present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +cyclopropane rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of spiropentane rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of cyclobutane rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +cyclopentane rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +furan rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of thiophene rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of pyrrole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +2h-pyrrole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 3h-pyrrole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of pyrazole rings | 2.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 2h-imidazole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,2,3-triazole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,2,4-triazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,2-dithiole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,3-dithiole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 3h-1,2-oxathiole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +isoxazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +oxazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +thiazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +isothiazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,2,3-oxadiazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,2,4-oxadiazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,2,5-oxadiazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,3,4-oxadiazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,2,3,5-oxatriazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,2,4-dioxazole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,3,2-dioxazole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,3,4-dioxazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +5h-1,2,5-oxathiazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,3-oxathiole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of benzene rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +cyclohexane rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 2h-pyran rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +4h-pyran rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 2h-pyran-2-one rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +4h-pyran-4-one rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,2-dioxin rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,3-dioxin rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +pyridine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +pyridazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of pyrimidine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of pyrazine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +piperazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,3,5-triazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,2,4-triazine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,2,3-triazine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +4h-1,2-oxazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +2h-1,3-oxazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +6h-1,3-oxazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +6h-1,2-oxazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,4-oxazine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 2h-1,2-oxazine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +4h-1,4-oxazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,2,5-oxathiazine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,2,6-oxathiazine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,2,4-oxadiazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,3,5-oxadiazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +morpholine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of azepine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of oxepin rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of thiepin rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 4h-1,2-diazepine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of indene rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 2h-indene rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of benzofuran rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of isobenzofuran rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +benzo-b-thiophene rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +benzo-c-thiophene rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +indole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 3h-indole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1h-indole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of cyclopenta-b-pyridine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of indazole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +benzisoxazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +benzoxazole rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 2,1-benzisoxazole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +naphthalene rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of octahydronaphthalene rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 2h-1-benzopyran rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +4h-1-benzopyran-4-one rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1h-2-benzopyran-1-one rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +3h-2-benzopyran-1-one rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +quinoline rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of isoquinoline rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +cinnoline rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +quinazoline rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,8-napthyhridine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,7-napththyridine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1,5-napththridine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +1,6-napthyridine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +2h-1,3-benzoxazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +2h-1,4-benzoxazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 1h-2,3-benzoxazine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 4h-3,1-benzoxazine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of 2h-1,2-benzoxazine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +4h-1,3-benzoxazine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of anthracene rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of phenanthrene rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of phenalene rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +fluorene rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of carbazole rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +xanthene rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +number of acridine rings | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +norpinane rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +7h-purine rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +steroid-ring-system rings count | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain cyclopropane rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain spiropentane rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain cyclobutane rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain cyclopentane rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is furan ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain thiophene rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is pyrrole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 2h-pyrrole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 3h-pyrrole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain pyrazole rin | 1.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 2h-imidazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,2,3-triazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,2,4-triazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,2-dithiole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,3-dithiole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 3h-1,2-oxathiole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is isoxazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain oxazole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain thiazole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is isothiazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,2,4-oxadiazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,2,5-oxadiazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,3,4-oxadiazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,2,4-dioxazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,3,2-dioxazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain benzene rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is cyclohexane ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 2h-pyran rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 4h-pyran ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 4h-pyran-4-one ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,2-dioxin rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,3-dioxin rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is pyridine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is pyridazine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain pyrimidine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain pyrazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain piperazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,3,5-triazine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,2,4-triazine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,2,3-triazine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 2h-1,3-oxazine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,4-oxazine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain morpholine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is azepine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain oxepin rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is thiepin ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 4h-1,2-diazepine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain indene rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 2h-indene ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain benzofuran rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain isobenzofuran rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is benzo-b-thiophene ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is benzo-c-thiophene ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is indole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 3h-indole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1h-indole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain indazole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain benzisoxazole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is benzoxazole ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is naphthalene ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is octahydronaphthalene ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is quinoline ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is isoquinoline ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is cinnoline ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain quinazoline rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,8-napthyhridine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,7-napththyridine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 1,5-napththridine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 2h-1,3-benzoxazine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 2h-1,2-benzoxazine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 4h-1,3-benzoxazine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is anthracene ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is phenanthrene ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain phenalene rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain fluorene rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain carbazole rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is xanthene ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain acridine rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is norpinane ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +is 7h-purine ring present | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +does the molecule contain steroid-ring-system rin | 0.0000 | CSc1n[nH]c2[nH]nc(C)c12 +total number of single bonds | 48.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +total number of double bonds | 3.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of triple bonds | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +quadruple bonds count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of quintuple bonds | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of hextuple bonds | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +total number of one and a half bonds | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of two and a half bonds | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +three and a half bonds count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +total number of four and a half bonds | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of five and a half bonds | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +total number of aromatic bonds | 6.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +ionic bonds count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +hydrogen bonds count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of three-center bonds | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +dative one-electron bonds count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +dative two-electron bonds count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of zero-order bonds | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of bonds | 57.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +rotable bonds count | 8.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +valence electrons count | 150.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +molecular mass | 0.1129 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +carbon atoms ratio | 0.3455 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +ratio of hydrogen atoms | 0.5091 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +ratio of nitrogen atoms | 0.0364 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +percent of oxygen atoms | 0.0909 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of carbon atoms | 19.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +hydrogen atoms count | 28.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +nitrogen atoms count | 2.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +oxygen atoms count | 5.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of atoms | 55.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +hydrogen bond acceptors count | 5.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +hydrogen bond donors count | 1.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1st principal moments ratio | 0.0060 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +second principal moments ratio (PMI) | 0.0104 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +third PMI | 0.0106 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +asphericity of a molecule | 0.6268 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +eccentricity | 0.9914 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +first NPR | 0.1308 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +second normalized principal moments ratio | 0.9699 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +radius of gyration of a molecule | 4.7804 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +spherocity index of a molecule | 0.1520 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of unique environments for carbon | 19.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of unique environments for hydrogen | 16.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +unique canonical nitrogen rankings | 2.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +unique canonical oxygen rankings | 4.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of unique environments for phosphorus | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +unique canonical sulfur rankings | 1.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +unique canonical fluorine rankings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +unique canonical chlorine rankings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +unique canonical bromine rankings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +unique canonical iodine rankings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of CHO2 groups | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of carbonyl groups | 1.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of ether groups | 2.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +alkanol group count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +thiol group count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +halogen group count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +amine group count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +amide group count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +ketone group count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is carboxyl group present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain carbonyl group | 1.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is ether group present | 1.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain alkanol group | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is thiol group present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is halogen group present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is amine group present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain amide group | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain ketone group | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +cyclopropane rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +spiropentane rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of cyclobutane rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +cyclopentane rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +furan rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +thiophene rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of pyrrole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 2h-pyrrole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 3h-pyrrole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of pyrazole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +2h-imidazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,2,3-triazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,2,4-triazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,2-dithiole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,3-dithiole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 3h-1,2-oxathiole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +isoxazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of oxazole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of thiazole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of isothiazole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,2,3-oxadiazole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,2,4-oxadiazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,2,5-oxadiazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,3,4-oxadiazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,2,3,4-oxatriazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,2,3,5-oxatriazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +3h-1,2,3-dioxazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,2,4-dioxazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,3,2-dioxazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,3,4-dioxazole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,3-oxathiole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of benzene rings | 1.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +cyclohexane rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +2h-pyran rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +4h-pyran rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 2h-pyran-2-one rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +4h-pyran-4-one rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,2-dioxin rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,3-dioxin rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of pyridine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +pyridazine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +pyrimidine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of pyrazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of piperazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,3,5-triazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,2,4-triazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,2,3-triazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +4h-1,2-oxazine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 2h-1,3-oxazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 6h-1,3-oxazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +6h-1,2-oxazine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,4-oxazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 2h-1,2-oxazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 4h-1,4-oxazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,2,5-oxathiazine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,2,6-oxathiazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,2,4-oxadiazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,3,5-oxadiazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +morpholine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of azepine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of oxepin rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +thiepin rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 4h-1,2-diazepine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +indene rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 2h-indene rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of benzofuran rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +isobenzofuran rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of benzo-b-thiophene rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of benzo-c-thiophene rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +indole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +3h-indole rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1h-indole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of cyclopenta-b-pyridine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of indazole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of benzisoxazole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of benzoxazole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 2,1-benzisoxazole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of naphthalene rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of octahydronaphthalene rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +2h-1-benzopyran rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 2h-1-benzopyran-2-one rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 4h-1-benzopyran-4-one rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +quinoline rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of isoquinoline rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +cinnoline rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +quinazoline rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,8-napthyhridine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1,7-napththyridine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,5-napththridine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 1,6-napthyridine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +2h-1,4-benzoxazine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +1h-2,3-benzoxazine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +2h-1,2-benzoxazine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +4h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of anthracene rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +phenanthrene rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +phenalene rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of fluorene rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of carbazole rings | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +xanthene rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +acridine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +norpinane rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +7h-purine rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +steroid-ring-system rings count | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain cyclopropane rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is spiropentane ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is cyclobutane ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain cyclopentane rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is furan ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain thiophene rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is pyrrole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 2h-pyrrole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 3h-pyrrole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is pyrazole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 2h-imidazole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,2,3-triazole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,2-dithiole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 3h-1,2-oxathiole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is isoxazole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain oxazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain thiazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is isothiazole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,3,2-dioxazole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,3,4-dioxazole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain benzene rin | 1.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain cyclohexane rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 2h-pyran rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 4h-pyran rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 4h-pyran-4-one ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,2-dioxin ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,3-dioxin rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain pyridine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain pyridazine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain pyrimidine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is pyrazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is piperazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,3,5-triazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,2,4-triazine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,2,3-triazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 4h-1,2-oxazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,4-oxazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 2h-1,2-oxazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 4h-1,4-oxazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,2,5-oxathiazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,3,5-oxadiazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is morpholine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is azepine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain oxepin rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain thiepin rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain indene rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 2h-indene rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain benzofuran rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain isobenzofuran rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is benzo-b-thiophene ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is benzo-c-thiophene ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is indole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 3h-indole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1h-indole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is indazole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is benzisoxazole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain benzoxazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 2,1-benzisoxazole ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain naphthalene rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is octahydronaphthalene ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 2h-1-benzopyran ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 4h-1-benzopyran-4-one ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is quinoline ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is isoquinoline ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain cinnoline rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is quinazoline ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,7-napththyridine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,5-napththridine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1,6-napthyridine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is anthracene ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain phenanthrene rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain phenalene rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +is fluorene ring present | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain carbazole rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain xanthene rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain acridine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain norpinane rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain 7h-purine rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +does the molecule contain steroid-ring-system rin | 0.0000 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C +number of single bonds | 31.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of double bonds | 3.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +total number of triple bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of quadruple bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +total number of quintuple bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +hextuple bonds count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +total number of one and a half bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +two and a half bonds count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of three and a half bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of four and a half bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +total number of five and a half bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of aromatic bonds | 12.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of ionic bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +total number of hydrogen bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of three-center bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +total number of dative one-electron bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +total number of dative two-electron bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of zero-order bonds | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +total number of bonds | 46.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +total number of rotable bonds | 4.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of valence electrons | 134.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +mass of a molecule | 0.1007 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +carbon atoms ratio | 0.4091 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +hydrogen atoms ratio | 0.4091 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +ratio of nitrogen atoms | 0.0909 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +ratio of oxygen atoms | 0.0909 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of carbon atoms | 18.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of hydrogen atoms | 18.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of nitrogen atoms | 4.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +oxygen atoms count | 4.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +total number of atoms | 44.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +hydrogen bond acceptors count | 4.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of hydrogen bond donors | 4.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +first principal moments ratio | 0.0041 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +second PMI | 0.0111 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +third PMI | 0.0110 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +the deviation of a surface or object from a perfect sphere | 0.7347 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +eccentricity of a molecule | 0.9964 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +first normalized principal moments ratio | 0.0853 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +2nd normalized principal moments ratio | 0.9963 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +radius of gyration of a molecule | 5.1310 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +closeness to a perfect sphere | 0.1183 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +unique canonical carbon rankings | 15.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of unique environments for hydrogen | 11.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +unique canonical nitrogen rankings | 4.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +unique canonical oxygen rankings | 4.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of unique environments for phosphorus | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of unique environments for sulfur | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +unique canonical fluorine rankings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +unique canonical chlorine rankings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +unique canonical bromine rankings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +unique canonical iodine rankings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of carboxyl groups | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +carbonyl group count | 3.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of C4H10O groups | 1.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of alkanol groups | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of HSR groups | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of halogen groups | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +amine group count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +amide group count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +ketone group count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is carboxyl group present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is carbonyl group present | 1.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is ether group present | 1.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain alkanol group | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is thiol group present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain halogen group | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is amine group present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is amide group present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain ketone group | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of cyclopropane rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of spiropentane rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +cyclobutane rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of cyclopentane rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +furan rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +thiophene rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of pyrrole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 2h-pyrrole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 3h-pyrrole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of pyrazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +2h-imidazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,2,3-triazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,2,4-triazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,2-dithiole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,3-dithiole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +3h-1,2-oxathiole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +isoxazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +oxazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +thiazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +isothiazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,2,3-oxadiazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,2,4-oxadiazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,2,5-oxadiazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,3,4-oxadiazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,2,3,4-oxatriazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,2,4-dioxazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,3,2-dioxazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,3,4-dioxazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,3-oxathiole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of benzene rings | 2.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of cyclohexane rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +2h-pyran rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +4h-pyran rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 2h-pyran-2-one rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +4h-pyran-4-one rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,2-dioxin rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,3-dioxin rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +pyridine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of pyridazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of pyrimidine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +pyrazine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of piperazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,3,5-triazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,2,4-triazine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,2,3-triazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 4h-1,2-oxazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +2h-1,3-oxazine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 6h-1,3-oxazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 6h-1,2-oxazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,4-oxazine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +2h-1,2-oxazine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +4h-1,4-oxazine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,2,5-oxathiazine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,2,6-oxathiazine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,2,4-oxadiazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,3,5-oxadiazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +morpholine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of azepine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +oxepin rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +thiepin rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 4h-1,2-diazepine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of indene rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +2h-indene rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +benzofuran rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +isobenzofuran rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of benzo-b-thiophene rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +benzo-c-thiophene rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +indole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 3h-indole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1h-indole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of cyclopenta-b-pyridine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +indazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of benzisoxazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of benzoxazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +2,1-benzisoxazole rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of naphthalene rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +octahydronaphthalene rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 2h-1-benzopyran rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +4h-1-benzopyran-4-one rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1h-2-benzopyran-1-one rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +3h-2-benzopyran-1-one rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +quinoline rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of isoquinoline rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +cinnoline rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of quinazoline rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,8-napthyhridine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,7-napththyridine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1,5-napththridine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 1,6-napthyridine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 2h-1,3-benzoxazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 2h-1,4-benzoxazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +1h-2,3-benzoxazine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +4h-3,1-benzoxazine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of 2h-1,2-benzoxazine rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +4h-1,3-benzoxazine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of anthracene rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of phenanthrene rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of phenalene rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +fluorene rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +number of carbazole rings | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +xanthene rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +acridine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +norpinane rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +7h-purine rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +steroid-ring-system rings count | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is cyclopropane ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is spiropentane ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain cyclobutane rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain cyclopentane rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is furan ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain thiophene rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is pyrrole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 2h-pyrrole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 3h-pyrrole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain pyrazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 2h-imidazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,2,3-triazole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,2,4-triazole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,2-dithiole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,3-dithiole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 3h-1,2-oxathiole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is isoxazole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain oxazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain thiazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is isothiazole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,3,4-oxadiazole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,3,2-dioxazole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,3-oxathiole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is benzene ring present | 1.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain cyclohexane rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 2h-pyran ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 4h-pyran rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 2h-pyran-2-one ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,2-dioxin rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,3-dioxin rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain pyridine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain pyridazine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain pyrimidine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is pyrazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is piperazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,3,5-triazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,2,4-triazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,2,3-triazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 4h-1,2-oxazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 6h-1,3-oxazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 6h-1,2-oxazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,4-oxazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 2h-1,2-oxazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 4h-1,4-oxazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,2,5-oxathiazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,2,4-oxadiazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is morpholine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is azepine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain oxepin rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain thiepin rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 4h-1,2-diazepine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain indene rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 2h-indene rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is benzofuran ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain isobenzofuran rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is benzo-b-thiophene ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain indole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 3h-indole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1h-indole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is cyclopenta-b-pyridine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain indazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain benzisoxazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is benzoxazole ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is naphthalene ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain octahydronaphthalene rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain quinoline rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is isoquinoline ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain cinnoline rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is quinazoline ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,8-napthyhridine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 1,5-napththridine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1,6-napthyridine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 1h-2,3-benzoxazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 4h-3,1-benzoxazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 2h-1,2-benzoxazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is 4h-1,3-benzoxazine ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is anthracene ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain phenanthrene rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain phenalene rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is fluorene ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain carbazole rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain xanthene rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain acridine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +is norpinane ring present | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain 7h-purine rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +does the molecule contain steroid-ring-system rin | 0.0000 | CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O +single bonds count | 7.0000 | O=c1[nH]nncc1CO +number of double bonds | 1.0000 | O=c1[nH]nncc1CO +number of triple bonds | 0.0000 | O=c1[nH]nncc1CO +quadruple bonds count | 0.0000 | O=c1[nH]nncc1CO +total number of quintuple bonds | 0.0000 | O=c1[nH]nncc1CO +number of hextuple bonds | 0.0000 | O=c1[nH]nncc1CO +total number of one and a half bonds | 0.0000 | O=c1[nH]nncc1CO +total number of two and a half bonds | 0.0000 | O=c1[nH]nncc1CO +number of three and a half bonds | 0.0000 | O=c1[nH]nncc1CO +number of four and a half bonds | 0.0000 | O=c1[nH]nncc1CO +number of five and a half bonds | 0.0000 | O=c1[nH]nncc1CO +number of aromatic bonds | 6.0000 | O=c1[nH]nncc1CO +total number of ionic bonds | 0.0000 | O=c1[nH]nncc1CO +total number of hydrogen bonds | 0.0000 | O=c1[nH]nncc1CO +three-center bonds count | 0.0000 | O=c1[nH]nncc1CO +number of dative one-electron bonds | 0.0000 | O=c1[nH]nncc1CO +dative two-electron bonds count | 0.0000 | O=c1[nH]nncc1CO +total number of zero-order bonds | 0.0000 | O=c1[nH]nncc1CO +bonds count | 14.0000 | O=c1[nH]nncc1CO +total number of rotable bonds | 2.0000 | O=c1[nH]nncc1CO +number of valence electrons | 48.0000 | O=c1[nH]nncc1CO +molecular mass | 0.0350 | O=c1[nH]nncc1CO +percent of carbon atoms | 0.2857 | O=c1[nH]nncc1CO +ratio of hydrogen atoms | 0.3571 | O=c1[nH]nncc1CO +percent of nitrogen atoms | 0.2143 | O=c1[nH]nncc1CO +oxygen atoms ratio | 0.1429 | O=c1[nH]nncc1CO +total number of carbon atoms | 4.0000 | O=c1[nH]nncc1CO +hydrogen atoms count | 5.0000 | O=c1[nH]nncc1CO +nitrogen atoms count | 3.0000 | O=c1[nH]nncc1CO +number of oxygen atoms | 2.0000 | O=c1[nH]nncc1CO +total number of atoms | 14.0000 | O=c1[nH]nncc1CO +total number of hydrogen bond acceptors | 4.0000 | O=c1[nH]nncc1CO +hydrogen bond donors count | 2.0000 | O=c1[nH]nncc1CO +first PMI | 0.0009 | O=c1[nH]nncc1CO +2nd principal moments ratio | 0.0004 | O=c1[nH]nncc1CO +2nd principal moments ratio (PMI) | 0.0006 | O=c1[nH]nncc1CO +asphericity of a molecule | 0.3205 | O=c1[nH]nncc1CO +eccentricity of a molecule | 0.9398 | O=c1[nH]nncc1CO +first normalized principal moments ratio | 0.3419 | O=c1[nH]nncc1CO +2nd normalized principal moments ratio | 0.6643 | O=c1[nH]nncc1CO +RMS distance of the molecule's atoms from its center of mass | 2.0287 | O=c1[nH]nncc1CO +closeness to a perfect sphere | 0.0668 | O=c1[nH]nncc1CO +number of unique environments for carbon | 4.0000 | O=c1[nH]nncc1CO +number of unique environments for hydrogen | 4.0000 | O=c1[nH]nncc1CO +unique canonical nitrogen rankings | 3.0000 | O=c1[nH]nncc1CO +number of unique environments for oxygen | 2.0000 | O=c1[nH]nncc1CO +number of unique environments for phosphorus | 0.0000 | O=c1[nH]nncc1CO +unique canonical sulfur rankings | 0.0000 | O=c1[nH]nncc1CO +unique canonical fluorine rankings | 0.0000 | O=c1[nH]nncc1CO +unique canonical chlorine rankings | 0.0000 | O=c1[nH]nncc1CO +number of unique environments for bromine | 0.0000 | O=c1[nH]nncc1CO +number of unique environments for iodine | 0.0000 | O=c1[nH]nncc1CO +number of carboxyl groups | 0.0000 | O=c1[nH]nncc1CO +number of carbonyl groups | 0.0000 | O=c1[nH]nncc1CO +number of ether groups | 0.0000 | O=c1[nH]nncc1CO +number of alkanol groups | 1.0000 | O=c1[nH]nncc1CO +number of thiol groups | 0.0000 | O=c1[nH]nncc1CO +halogen group count | 0.0000 | O=c1[nH]nncc1CO +number of amine groups | 0.0000 | O=c1[nH]nncc1CO +amide group count | 0.0000 | O=c1[nH]nncc1CO +number of ketone groups | 0.0000 | O=c1[nH]nncc1CO +is carboxyl group present | 0.0000 | O=c1[nH]nncc1CO +is carbonyl group present | 0.0000 | O=c1[nH]nncc1CO +is ether group present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain alkanol group | 1.0000 | O=c1[nH]nncc1CO +is thiol group present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain halogen group | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain amine group | 0.0000 | O=c1[nH]nncc1CO +is amide group present | 0.0000 | O=c1[nH]nncc1CO +is ketone group present | 0.0000 | O=c1[nH]nncc1CO +cyclopropane rings count | 0.0000 | O=c1[nH]nncc1CO +number of spiropentane rings | 0.0000 | O=c1[nH]nncc1CO +number of cyclobutane rings | 0.0000 | O=c1[nH]nncc1CO +cyclopentane rings count | 0.0000 | O=c1[nH]nncc1CO +number of furan rings | 0.0000 | O=c1[nH]nncc1CO +thiophene rings count | 0.0000 | O=c1[nH]nncc1CO +number of pyrrole rings | 0.0000 | O=c1[nH]nncc1CO +2h-pyrrole rings count | 0.0000 | O=c1[nH]nncc1CO +3h-pyrrole rings count | 0.0000 | O=c1[nH]nncc1CO +number of pyrazole rings | 0.0000 | O=c1[nH]nncc1CO +number of 2h-imidazole rings | 0.0000 | O=c1[nH]nncc1CO +1,2,3-triazole rings count | 0.0000 | O=c1[nH]nncc1CO +1,2,4-triazole rings count | 0.0000 | O=c1[nH]nncc1CO +number of 1,2-dithiole rings | 0.0000 | O=c1[nH]nncc1CO +number of 1,3-dithiole rings | 0.0000 | O=c1[nH]nncc1CO +3h-1,2-oxathiole rings count | 0.0000 | O=c1[nH]nncc1CO +isoxazole rings count | 0.0000 | O=c1[nH]nncc1CO +oxazole rings count | 0.0000 | O=c1[nH]nncc1CO +number of thiazole rings | 0.0000 | O=c1[nH]nncc1CO +isothiazole rings count | 0.0000 | O=c1[nH]nncc1CO +1,2,3-oxadiazole rings count | 0.0000 | O=c1[nH]nncc1CO +1,2,4-oxadiazole rings count | 0.0000 | O=c1[nH]nncc1CO +number of 1,2,5-oxadiazole rings | 0.0000 | O=c1[nH]nncc1CO +1,3,4-oxadiazole rings count | 0.0000 | O=c1[nH]nncc1CO +1,2,3,4-oxatriazole rings count | 0.0000 | O=c1[nH]nncc1CO +1,2,3,5-oxatriazole rings count | 0.0000 | O=c1[nH]nncc1CO +3h-1,2,3-dioxazole rings count | 0.0000 | O=c1[nH]nncc1CO +1,2,4-dioxazole rings count | 0.0000 | O=c1[nH]nncc1CO +number of 1,3,2-dioxazole rings | 0.0000 | O=c1[nH]nncc1CO +1,3,4-dioxazole rings count | 0.0000 | O=c1[nH]nncc1CO +5h-1,2,5-oxathiazole rings count | 0.0000 | O=c1[nH]nncc1CO +1,3-oxathiole rings count | 0.0000 | O=c1[nH]nncc1CO +number of benzene rings | 0.0000 | O=c1[nH]nncc1CO +cyclohexane rings count | 0.0000 | O=c1[nH]nncc1CO +number of 2h-pyran rings | 0.0000 | O=c1[nH]nncc1CO +number of 4h-pyran rings | 0.0000 | O=c1[nH]nncc1CO +2h-pyran-2-one rings count | 0.0000 | O=c1[nH]nncc1CO +number of 4h-pyran-4-one rings | 0.0000 | O=c1[nH]nncc1CO +number of 1,2-dioxin rings | 0.0000 | O=c1[nH]nncc1CO +number of 1,3-dioxin rings | 0.0000 | O=c1[nH]nncc1CO +number of pyridine rings | 0.0000 | O=c1[nH]nncc1CO +pyridazine rings count | 0.0000 | O=c1[nH]nncc1CO +number of pyrimidine rings | 0.0000 | O=c1[nH]nncc1CO +pyrazine rings count | 0.0000 | O=c1[nH]nncc1CO +piperazine rings count | 0.0000 | O=c1[nH]nncc1CO +1,3,5-triazine rings count | 0.0000 | O=c1[nH]nncc1CO +number of 1,2,4-triazine rings | 0.0000 | O=c1[nH]nncc1CO +number of 1,2,3-triazine rings | 1.0000 | O=c1[nH]nncc1CO +number of 4h-1,2-oxazine rings | 0.0000 | O=c1[nH]nncc1CO +number of 2h-1,3-oxazine rings | 0.0000 | O=c1[nH]nncc1CO +number of 6h-1,3-oxazine rings | 0.0000 | O=c1[nH]nncc1CO +number of 6h-1,2-oxazine rings | 0.0000 | O=c1[nH]nncc1CO +number of 1,4-oxazine rings | 0.0000 | O=c1[nH]nncc1CO +2h-1,2-oxazine rings count | 0.0000 | O=c1[nH]nncc1CO +4h-1,4-oxazine rings count | 0.0000 | O=c1[nH]nncc1CO +1,2,5-oxathiazine rings count | 0.0000 | O=c1[nH]nncc1CO +1,2,6-oxathiazine rings count | 0.0000 | O=c1[nH]nncc1CO +number of 1,2,4-oxadiazine rings | 0.0000 | O=c1[nH]nncc1CO +1,3,5-oxadiazine rings count | 0.0000 | O=c1[nH]nncc1CO +number of morpholine rings | 0.0000 | O=c1[nH]nncc1CO +azepine rings count | 0.0000 | O=c1[nH]nncc1CO +number of oxepin rings | 0.0000 | O=c1[nH]nncc1CO +number of thiepin rings | 0.0000 | O=c1[nH]nncc1CO +number of 4h-1,2-diazepine rings | 0.0000 | O=c1[nH]nncc1CO +indene rings count | 0.0000 | O=c1[nH]nncc1CO +2h-indene rings count | 0.0000 | O=c1[nH]nncc1CO +benzofuran rings count | 0.0000 | O=c1[nH]nncc1CO +number of isobenzofuran rings | 0.0000 | O=c1[nH]nncc1CO +number of benzo-b-thiophene rings | 0.0000 | O=c1[nH]nncc1CO +benzo-c-thiophene rings count | 0.0000 | O=c1[nH]nncc1CO +indole rings count | 0.0000 | O=c1[nH]nncc1CO +3h-indole rings count | 0.0000 | O=c1[nH]nncc1CO +1h-indole rings count | 0.0000 | O=c1[nH]nncc1CO +number of cyclopenta-b-pyridine rings | 0.0000 | O=c1[nH]nncc1CO +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=c1[nH]nncc1CO +indazole rings count | 0.0000 | O=c1[nH]nncc1CO +number of benzisoxazole rings | 0.0000 | O=c1[nH]nncc1CO +number of benzoxazole rings | 0.0000 | O=c1[nH]nncc1CO +2,1-benzisoxazole rings count | 0.0000 | O=c1[nH]nncc1CO +naphthalene rings count | 0.0000 | O=c1[nH]nncc1CO +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=c1[nH]nncc1CO +octahydronaphthalene rings count | 0.0000 | O=c1[nH]nncc1CO +number of 2h-1-benzopyran rings | 0.0000 | O=c1[nH]nncc1CO +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=c1[nH]nncc1CO +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=c1[nH]nncc1CO +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=c1[nH]nncc1CO +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=c1[nH]nncc1CO +number of quinoline rings | 0.0000 | O=c1[nH]nncc1CO +number of isoquinoline rings | 0.0000 | O=c1[nH]nncc1CO +number of cinnoline rings | 0.0000 | O=c1[nH]nncc1CO +quinazoline rings count | 0.0000 | O=c1[nH]nncc1CO +number of 1,8-napthyhridine rings | 0.0000 | O=c1[nH]nncc1CO +1,7-napththyridine rings count | 0.0000 | O=c1[nH]nncc1CO +1,5-napththridine rings count | 0.0000 | O=c1[nH]nncc1CO +1,6-napthyridine rings count | 0.0000 | O=c1[nH]nncc1CO +number of 2h-1,3-benzoxazine rings | 0.0000 | O=c1[nH]nncc1CO +2h-1,4-benzoxazine rings count | 0.0000 | O=c1[nH]nncc1CO +1h-2,3-benzoxazine rings count | 0.0000 | O=c1[nH]nncc1CO +4h-3,1-benzoxazine rings count | 0.0000 | O=c1[nH]nncc1CO +number of 2h-1,2-benzoxazine rings | 0.0000 | O=c1[nH]nncc1CO +4h-1,3-benzoxazine rings count | 0.0000 | O=c1[nH]nncc1CO +anthracene rings count | 0.0000 | O=c1[nH]nncc1CO +phenanthrene rings count | 0.0000 | O=c1[nH]nncc1CO +number of phenalene rings | 0.0000 | O=c1[nH]nncc1CO +fluorene rings count | 0.0000 | O=c1[nH]nncc1CO +carbazole rings count | 0.0000 | O=c1[nH]nncc1CO +number of xanthene rings | 0.0000 | O=c1[nH]nncc1CO +acridine rings count | 0.0000 | O=c1[nH]nncc1CO +number of norpinane rings | 0.0000 | O=c1[nH]nncc1CO +number of 7h-purine rings | 0.0000 | O=c1[nH]nncc1CO +number of steroid-ring-system rings | 0.0000 | O=c1[nH]nncc1CO +is cyclopropane ring present | 0.0000 | O=c1[nH]nncc1CO +is spiropentane ring present | 0.0000 | O=c1[nH]nncc1CO +is cyclobutane ring present | 0.0000 | O=c1[nH]nncc1CO +is cyclopentane ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain furan rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain thiophene rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain pyrrole rin | 0.0000 | O=c1[nH]nncc1CO +is 2h-pyrrole ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 3h-pyrrole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain pyrazole rin | 0.0000 | O=c1[nH]nncc1CO +is 2h-imidazole ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=c1[nH]nncc1CO +is 1,2,4-triazole ring present | 0.0000 | O=c1[nH]nncc1CO +is 1,2-dithiole ring present | 0.0000 | O=c1[nH]nncc1CO +is 1,3-dithiole ring present | 0.0000 | O=c1[nH]nncc1CO +is 3h-1,2-oxathiole ring present | 0.0000 | O=c1[nH]nncc1CO +is isoxazole ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain oxazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain thiazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain isothiazole rin | 0.0000 | O=c1[nH]nncc1CO +is 1,2,3-oxadiazole ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=c1[nH]nncc1CO +is 1,3,2-dioxazole ring present | 0.0000 | O=c1[nH]nncc1CO +is 1,3,4-dioxazole ring present | 0.0000 | O=c1[nH]nncc1CO +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=c1[nH]nncc1CO +is 1,3-oxathiole ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain benzene rin | 0.0000 | O=c1[nH]nncc1CO +is cyclohexane ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 2h-pyran rin | 0.0000 | O=c1[nH]nncc1CO +is 4h-pyran ring present | 0.0000 | O=c1[nH]nncc1CO +is 2h-pyran-2-one ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,2-dioxin rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,3-dioxin rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain pyridine rin | 0.0000 | O=c1[nH]nncc1CO +is pyridazine ring present | 0.0000 | O=c1[nH]nncc1CO +is pyrimidine ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain pyrazine rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain piperazine rin | 0.0000 | O=c1[nH]nncc1CO +is 1,3,5-triazine ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=c1[nH]nncc1CO +is 1,2,3-triazine ring present | 1.0000 | O=c1[nH]nncc1CO +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=c1[nH]nncc1CO +is 2h-1,3-oxazine ring present | 0.0000 | O=c1[nH]nncc1CO +is 6h-1,3-oxazine ring present | 0.0000 | O=c1[nH]nncc1CO +is 6h-1,2-oxazine ring present | 0.0000 | O=c1[nH]nncc1CO +is 1,4-oxazine ring present | 0.0000 | O=c1[nH]nncc1CO +is 2h-1,2-oxazine ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=c1[nH]nncc1CO +is 1,2,6-oxathiazine ring present | 0.0000 | O=c1[nH]nncc1CO +is 1,2,4-oxadiazine ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=c1[nH]nncc1CO +is morpholine ring present | 0.0000 | O=c1[nH]nncc1CO +is azepine ring present | 0.0000 | O=c1[nH]nncc1CO +is oxepin ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain thiepin rin | 0.0000 | O=c1[nH]nncc1CO +is 4h-1,2-diazepine ring present | 0.0000 | O=c1[nH]nncc1CO +is indene ring present | 0.0000 | O=c1[nH]nncc1CO +is 2h-indene ring present | 0.0000 | O=c1[nH]nncc1CO +is benzofuran ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain isobenzofuran rin | 0.0000 | O=c1[nH]nncc1CO +is benzo-b-thiophene ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain indole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 3h-indole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1h-indole rin | 0.0000 | O=c1[nH]nncc1CO +is cyclopenta-b-pyridine ring present | 0.0000 | O=c1[nH]nncc1CO +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain indazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain benzisoxazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain benzoxazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain naphthalene rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=c1[nH]nncc1CO +is octahydronaphthalene ring present | 0.0000 | O=c1[nH]nncc1CO +is 2h-1-benzopyran ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=c1[nH]nncc1CO +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=c1[nH]nncc1CO +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=c1[nH]nncc1CO +is quinoline ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain isoquinoline rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain cinnoline rin | 0.0000 | O=c1[nH]nncc1CO +is quinazoline ring present | 0.0000 | O=c1[nH]nncc1CO +is 1,8-napthyhridine ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 1,5-napththridine rin | 0.0000 | O=c1[nH]nncc1CO +is 1,6-napthyridine ring present | 0.0000 | O=c1[nH]nncc1CO +is 2h-1,3-benzoxazine ring present | 0.0000 | O=c1[nH]nncc1CO +is 2h-1,4-benzoxazine ring present | 0.0000 | O=c1[nH]nncc1CO +is 1h-2,3-benzoxazine ring present | 0.0000 | O=c1[nH]nncc1CO +is 4h-3,1-benzoxazine ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=c1[nH]nncc1CO +is anthracene ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain phenanthrene rin | 0.0000 | O=c1[nH]nncc1CO +is phenalene ring present | 0.0000 | O=c1[nH]nncc1CO +is fluorene ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain carbazole rin | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain xanthene rin | 0.0000 | O=c1[nH]nncc1CO +is acridine ring present | 0.0000 | O=c1[nH]nncc1CO +is norpinane ring present | 0.0000 | O=c1[nH]nncc1CO +does the molecule contain 7h-purine rin | 0.0000 | O=c1[nH]nncc1CO +is steroid-ring-system ring present | 0.0000 | O=c1[nH]nncc1CO +total number of single bonds | 25.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of double bonds | 2.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +total number of triple bonds | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of quadruple bonds | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +quintuple bonds count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +total number of hextuple bonds | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of one and a half bonds | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of two and a half bonds | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +three and a half bonds count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +four and a half bonds count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of five and a half bonds | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of aromatic bonds | 12.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +total number of ionic bonds | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +hydrogen bonds count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +three-center bonds count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of dative one-electron bonds | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +total number of dative two-electron bonds | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +zero-order bonds count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +bonds count | 39.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +total number of rotable bonds | 7.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of valence electrons | 132.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +molecular mass | 0.1150 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +ratio of carbon atoms | 0.4211 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +hydrogen atoms ratio | 0.3421 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +ratio of nitrogen atoms | 0.0526 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +percent of oxygen atoms | 0.1053 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +total number of carbon atoms | 16.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +hydrogen atoms count | 13.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +total number of nitrogen atoms | 2.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +total number of oxygen atoms | 4.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +total number of atoms | 38.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +total number of hydrogen bond acceptors | 5.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of hydrogen bond donors | 1.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +first principal moments ratio | 0.0048 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +2nd principal moments ratio | 0.0165 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +third PMI | 0.0170 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +the deviation of a surface or object from a perfect sphere | 0.5546 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +eccentricity | 0.9979 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +first NPR | 0.0649 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +2nd normalized principal moments ratio | 0.9633 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +RMS distance of the molecule's atoms from its center of mass | 5.8891 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +spherocity index | 0.0838 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of unique environments for carbon | 14.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +unique canonical hydrogen rankings | 8.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of unique environments for nitrogen | 2.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of unique environments for oxygen | 4.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +unique canonical phosphorus rankings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +unique canonical sulfur rankings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +unique canonical fluorine rankings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of unique environments for chlorine | 3.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +unique canonical bromine rankings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of unique environments for iodine | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +carboxyl group count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of carbonyl groups | 2.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of C4H10O groups | 2.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of alkanol groups | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +thiol group count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of halogen groups | 3.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +amine group count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +amide group count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +ketone group count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain carboxyl group | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is carbonyl group present | 1.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain ether group | 1.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain alkanol group | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is thiol group present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is halogen group present | 1.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is amine group present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain amide group | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is ketone group present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of cyclopropane rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of spiropentane rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +cyclobutane rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +cyclopentane rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of furan rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of thiophene rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +pyrrole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +2h-pyrrole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +3h-pyrrole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of pyrazole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 2h-imidazole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,2,3-triazole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,2,4-triazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,2-dithiole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,3-dithiole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +3h-1,2-oxathiole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +isoxazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of oxazole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +thiazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +isothiazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,2,3-oxadiazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,2,4-oxadiazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,2,5-oxadiazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,3,4-oxadiazole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,2,3,4-oxatriazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,2,3,5-oxatriazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +3h-1,2,3-dioxazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,2,4-dioxazole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,3,2-dioxazole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,3,4-dioxazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +5h-1,2,5-oxathiazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,3-oxathiole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +benzene rings count | 1.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +cyclohexane rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 2h-pyran rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +4h-pyran rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +2h-pyran-2-one rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +4h-pyran-4-one rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,2-dioxin rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,3-dioxin rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +pyridine rings count | 1.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +pyridazine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +pyrimidine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of pyrazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of piperazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,3,5-triazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,2,4-triazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,2,3-triazine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 4h-1,2-oxazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 2h-1,3-oxazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +6h-1,3-oxazine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +6h-1,2-oxazine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,4-oxazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 2h-1,2-oxazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 4h-1,4-oxazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,2,5-oxathiazine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,2,6-oxathiazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,2,4-oxadiazine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,3,5-oxadiazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +morpholine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of azepine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +oxepin rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of thiepin rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +4h-1,2-diazepine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +indene rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +2h-indene rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +benzofuran rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of isobenzofuran rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +benzo-b-thiophene rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +benzo-c-thiophene rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +indole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 3h-indole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1h-indole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of cyclopenta-b-pyridine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +indazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of benzisoxazole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of benzoxazole rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +2,1-benzisoxazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of naphthalene rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +octahydronaphthalene rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 2h-1-benzopyran rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +2h-1-benzopyran-2-one rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +4h-1-benzopyran-4-one rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1h-2-benzopyran-1-one rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of quinoline rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +isoquinoline rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of cinnoline rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of quinazoline rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,8-napthyhridine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1,7-napththyridine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,5-napththridine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 1,6-napthyridine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +2h-1,3-benzoxazine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +1h-2,3-benzoxazine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +4h-3,1-benzoxazine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +4h-1,3-benzoxazine rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +anthracene rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +phenanthrene rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +phenalene rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +fluorene rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +carbazole rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of xanthene rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of acridine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +norpinane rings count | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of 7h-purine rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of steroid-ring-system rings | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain cyclopropane rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is spiropentane ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is cyclobutane ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain cyclopentane rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain furan rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain thiophene rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain pyrrole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 2h-pyrrole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 3h-pyrrole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is pyrazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 2h-imidazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,2,4-triazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,2-dithiole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 3h-1,2-oxathiole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is isoxazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain oxazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain thiazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is isothiazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,2,5-oxadiazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,2,4-dioxazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,3,4-dioxazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is benzene ring present | 1.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is cyclohexane ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 2h-pyran ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 4h-pyran rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 4h-pyran-4-one ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,2-dioxin ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,3-dioxin rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is pyridine ring present | 1.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is pyridazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is pyrimidine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is pyrazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is piperazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,3,5-triazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 6h-1,3-oxazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 6h-1,2-oxazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,2,5-oxathiazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,2,6-oxathiazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,2,4-oxadiazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,3,5-oxadiazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is morpholine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is azepine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is oxepin ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is thiepin ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is indene ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 2h-indene rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain benzofuran rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain isobenzofuran rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is benzo-b-thiophene ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain indole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 3h-indole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1h-indole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is cyclopenta-b-pyridine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain indazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is benzisoxazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is benzoxazole ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is naphthalene ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is octahydronaphthalene ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 2h-1-benzopyran ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is quinoline ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain isoquinoline rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is cinnoline ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain quinazoline rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 1,5-napththridine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 2h-1,4-benzoxazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 2h-1,2-benzoxazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain anthracene rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is phenanthrene ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain phenalene rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain fluorene rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain carbazole rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is xanthene ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain acridine rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +does the molecule contain norpinane rin | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is 7h-purine ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +is steroid-ring-system ring present | 0.0000 | CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl +number of single bonds | 31.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +double bonds count | 2.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +triple bonds count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +total number of quadruple bonds | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of quintuple bonds | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +total number of hextuple bonds | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of one and a half bonds | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of two and a half bonds | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of three and a half bonds | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of four and a half bonds | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of five and a half bonds | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of aromatic bonds | 16.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +ionic bonds count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +hydrogen bonds count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +three-center bonds count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +total number of dative one-electron bonds | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +total number of dative two-electron bonds | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +zero-order bonds count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +total number of bonds | 49.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +total number of rotable bonds | 4.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of valence electrons | 138.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +molecular weight | 0.1089 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +percent of carbon atoms | 0.4565 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +hydrogen atoms ratio | 0.4130 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +nitrogen atoms ratio | 0.0435 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +ratio of oxygen atoms | 0.0652 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of carbon atoms | 21.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of hydrogen atoms | 19.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +total number of nitrogen atoms | 2.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +oxygen atoms count | 3.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +atoms count | 46.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +hydrogen bond acceptors count | 3.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +total number of hydrogen bond donors | 2.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1st principal moments ratio | 0.0063 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +second principal moments ratio (PMI) | 0.0094 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +2nd principal moments ratio (PMI) | 0.0106 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +the deviation of a surface or object from a perfect sphere | 0.8193 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +eccentricity of a molecule | 0.9905 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1st normalized principal moments ratio | 0.1378 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +second NPR | 0.8768 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +radius of gyration of a molecule | 4.7718 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +spherocity index of a molecule | 0.0406 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +unique canonical carbon rankings | 21.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of unique environments for hydrogen | 14.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +unique canonical nitrogen rankings | 2.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +unique canonical oxygen rankings | 3.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of unique environments for phosphorus | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of unique environments for sulfur | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of unique environments for fluorine | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of unique environments for chlorine | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +unique canonical bromine rankings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of unique environments for iodine | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of carboxyl groups | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of carbonyl groups | 2.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +ether group count | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of alkanol groups | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of thiol groups | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +halogen group count | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +amine group count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +amide group count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +ketone group count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is carboxyl group present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is carbonyl group present | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is ether group present | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is alkanol group present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is thiol group present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain halogen group | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is amine group present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain amide group | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain ketone group | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of cyclopropane rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +spiropentane rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of cyclobutane rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of cyclopentane rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of furan rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +thiophene rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of pyrrole rings | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +2h-pyrrole rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 3h-pyrrole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of pyrazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 2h-imidazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1,2,3-triazole rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,2,4-triazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,2-dithiole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1,3-dithiole rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +isoxazole rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +oxazole rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of thiazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +isothiazole rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,2,4-dioxazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,3,2-dioxazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,3,4-dioxazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1,3-oxathiole rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of benzene rings | 2.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of cyclohexane rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +2h-pyran rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 4h-pyran rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +2h-pyran-2-one rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +4h-pyran-4-one rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1,2-dioxin rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1,3-dioxin rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +pyridine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +pyridazine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of pyrimidine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +pyrazine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of piperazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,3,5-triazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,2,4-triazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,2,3-triazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +4h-1,2-oxazine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 2h-1,3-oxazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +6h-1,3-oxazine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +6h-1,2-oxazine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,4-oxazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +2h-1,2-oxazine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +4h-1,4-oxazine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1,2,4-oxadiazine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of morpholine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +azepine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +oxepin rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of thiepin rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 4h-1,2-diazepine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of indene rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +2h-indene rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of benzofuran rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +isobenzofuran rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of benzo-b-thiophene rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of benzo-c-thiophene rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of indole rings | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 3h-indole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1h-indole rings | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +cyclopenta-b-pyridine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +indazole rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of benzisoxazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of benzoxazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 2,1-benzisoxazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +naphthalene rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of octahydronaphthalene rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +2h-1-benzopyran rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of quinoline rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +isoquinoline rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of cinnoline rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +quinazoline rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1,8-napthyhridine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1,7-napththyridine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,5-napththridine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 1,6-napthyridine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +2h-1,4-benzoxazine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +1h-2,3-benzoxazine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +4h-1,3-benzoxazine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +anthracene rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of phenanthrene rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +phenalene rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +fluorene rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of carbazole rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +xanthene rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +acridine rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +norpinane rings count | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of 7h-purine rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of steroid-ring-system rings | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain cyclopropane rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain spiropentane rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is cyclobutane ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain cyclopentane rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain furan rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain thiophene rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain pyrrole rin | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is pyrazole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,2,4-triazole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,3-dithiole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is isoxazole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain oxazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain thiazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is isothiazole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,2,4-dioxazole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,3,2-dioxazole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is benzene ring present | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain cyclohexane rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 2h-pyran rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 4h-pyran rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,3-dioxin ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is pyridine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is pyridazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is pyrimidine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is pyrazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is piperazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,3,5-triazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 2h-1,3-oxazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 6h-1,3-oxazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 2h-1,2-oxazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 4h-1,4-oxazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is morpholine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is azepine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain oxepin rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is thiepin ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain indene rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 2h-indene ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain benzofuran rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is isobenzofuran ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is indole ring present | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 3h-indole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1h-indole rin | 1.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is indazole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain benzisoxazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain benzoxazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain naphthalene rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is octahydronaphthalene ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain quinoline rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is isoquinoline ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is cinnoline ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain quinazoline rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,7-napththyridine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1,6-napthyridine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is anthracene ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is phenanthrene ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain phenalene rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain fluorene rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is carbazole ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain xanthene rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain acridine rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +does the molecule contain norpinane rin | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is 7h-purine ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +is steroid-ring-system ring present | 0.0000 | O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl +number of single bonds | 24.0000 | COC1C2CCC(C)C21 +total number of double bonds | 0.0000 | COC1C2CCC(C)C21 +number of triple bonds | 0.0000 | COC1C2CCC(C)C21 +total number of quadruple bonds | 0.0000 | COC1C2CCC(C)C21 +total number of quintuple bonds | 0.0000 | COC1C2CCC(C)C21 +number of hextuple bonds | 0.0000 | COC1C2CCC(C)C21 +total number of one and a half bonds | 0.0000 | COC1C2CCC(C)C21 +two and a half bonds count | 0.0000 | COC1C2CCC(C)C21 +number of three and a half bonds | 0.0000 | COC1C2CCC(C)C21 +total number of four and a half bonds | 0.0000 | COC1C2CCC(C)C21 +five and a half bonds count | 0.0000 | COC1C2CCC(C)C21 +aromatic bonds count | 0.0000 | COC1C2CCC(C)C21 +total number of ionic bonds | 0.0000 | COC1C2CCC(C)C21 +total number of hydrogen bonds | 0.0000 | COC1C2CCC(C)C21 +three-center bonds count | 0.0000 | COC1C2CCC(C)C21 +total number of dative one-electron bonds | 0.0000 | COC1C2CCC(C)C21 +dative two-electron bonds count | 0.0000 | COC1C2CCC(C)C21 +number of zero-order bonds | 0.0000 | COC1C2CCC(C)C21 +bonds count | 24.0000 | COC1C2CCC(C)C21 +number of rotable bonds | 3.0000 | COC1C2CCC(C)C21 +valence electrons count | 52.0000 | COC1C2CCC(C)C21 +molecular mass | 0.0347 | COC1C2CCC(C)C21 +percent of carbon atoms | 0.3478 | COC1C2CCC(C)C21 +hydrogen atoms ratio | 0.6087 | COC1C2CCC(C)C21 +percent of nitrogen atoms | 0.0000 | COC1C2CCC(C)C21 +ratio of oxygen atoms | 0.0435 | COC1C2CCC(C)C21 +total number of carbon atoms | 8.0000 | COC1C2CCC(C)C21 +total number of hydrogen atoms | 14.0000 | COC1C2CCC(C)C21 +nitrogen atoms count | 0.0000 | COC1C2CCC(C)C21 +number of oxygen atoms | 1.0000 | COC1C2CCC(C)C21 +number of atoms | 23.0000 | COC1C2CCC(C)C21 +hydrogen bond acceptors count | 1.0000 | COC1C2CCC(C)C21 +hydrogen bond donors count | 0.0000 | COC1C2CCC(C)C21 +1st principal moments ratio | 0.0010 | COC1C2CCC(C)C21 +second PMI | 0.0005 | COC1C2CCC(C)C21 +third PMI | 0.0007 | COC1C2CCC(C)C21 +asphericity of a molecule | 0.3093 | COC1C2CCC(C)C21 +eccentricity of a molecule | 0.9421 | COC1C2CCC(C)C21 +first NPR | 0.3354 | COC1C2CCC(C)C21 +second normalized principal moments ratio | 0.7624 | COC1C2CCC(C)C21 +RMS distance of the molecule's atoms from its center of mass | 2.1666 | COC1C2CCC(C)C21 +spherocity index of a molecule | 0.2893 | COC1C2CCC(C)C21 +unique canonical carbon rankings | 8.0000 | COC1C2CCC(C)C21 +number of unique environments for hydrogen | 8.0000 | COC1C2CCC(C)C21 +unique canonical nitrogen rankings | 0.0000 | COC1C2CCC(C)C21 +number of unique environments for oxygen | 1.0000 | COC1C2CCC(C)C21 +unique canonical phosphorus rankings | 0.0000 | COC1C2CCC(C)C21 +number of unique environments for sulfur | 0.0000 | COC1C2CCC(C)C21 +number of unique environments for fluorine | 0.0000 | COC1C2CCC(C)C21 +number of unique environments for chlorine | 0.0000 | COC1C2CCC(C)C21 +number of unique environments for bromine | 0.0000 | COC1C2CCC(C)C21 +number of unique environments for iodine | 0.0000 | COC1C2CCC(C)C21 +number of carboxyl groups | 0.0000 | COC1C2CCC(C)C21 +number of carbonyl groups | 0.0000 | COC1C2CCC(C)C21 +ether group count | 1.0000 | COC1C2CCC(C)C21 +number of alkanol groups | 0.0000 | COC1C2CCC(C)C21 +number of thiol groups | 0.0000 | COC1C2CCC(C)C21 +number of halogen groups | 0.0000 | COC1C2CCC(C)C21 +number of amine groups | 0.0000 | COC1C2CCC(C)C21 +amide group count | 0.0000 | COC1C2CCC(C)C21 +ketone group count | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain carboxyl group | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain carbonyl group | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain ether group | 1.0000 | COC1C2CCC(C)C21 +is alkanol group present | 0.0000 | COC1C2CCC(C)C21 +is thiol group present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain halogen group | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain amine group | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain amide group | 0.0000 | COC1C2CCC(C)C21 +is ketone group present | 0.0000 | COC1C2CCC(C)C21 +number of cyclopropane rings | 1.0000 | COC1C2CCC(C)C21 +spiropentane rings count | 0.0000 | COC1C2CCC(C)C21 +number of cyclobutane rings | 0.0000 | COC1C2CCC(C)C21 +cyclopentane rings count | 1.0000 | COC1C2CCC(C)C21 +furan rings count | 0.0000 | COC1C2CCC(C)C21 +thiophene rings count | 0.0000 | COC1C2CCC(C)C21 +pyrrole rings count | 0.0000 | COC1C2CCC(C)C21 +number of 2h-pyrrole rings | 0.0000 | COC1C2CCC(C)C21 +number of 3h-pyrrole rings | 0.0000 | COC1C2CCC(C)C21 +number of pyrazole rings | 0.0000 | COC1C2CCC(C)C21 +2h-imidazole rings count | 0.0000 | COC1C2CCC(C)C21 +1,2,3-triazole rings count | 0.0000 | COC1C2CCC(C)C21 +number of 1,2,4-triazole rings | 0.0000 | COC1C2CCC(C)C21 +1,2-dithiole rings count | 0.0000 | COC1C2CCC(C)C21 +number of 1,3-dithiole rings | 0.0000 | COC1C2CCC(C)C21 +3h-1,2-oxathiole rings count | 0.0000 | COC1C2CCC(C)C21 +isoxazole rings count | 0.0000 | COC1C2CCC(C)C21 +oxazole rings count | 0.0000 | COC1C2CCC(C)C21 +number of thiazole rings | 0.0000 | COC1C2CCC(C)C21 +isothiazole rings count | 0.0000 | COC1C2CCC(C)C21 +number of 1,2,3-oxadiazole rings | 0.0000 | COC1C2CCC(C)C21 +1,2,4-oxadiazole rings count | 0.0000 | COC1C2CCC(C)C21 +1,2,5-oxadiazole rings count | 0.0000 | COC1C2CCC(C)C21 +1,3,4-oxadiazole rings count | 0.0000 | COC1C2CCC(C)C21 +1,2,3,4-oxatriazole rings count | 0.0000 | COC1C2CCC(C)C21 +number of 1,2,3,5-oxatriazole rings | 0.0000 | COC1C2CCC(C)C21 +3h-1,2,3-dioxazole rings count | 0.0000 | COC1C2CCC(C)C21 +1,2,4-dioxazole rings count | 0.0000 | COC1C2CCC(C)C21 +1,3,2-dioxazole rings count | 0.0000 | COC1C2CCC(C)C21 +number of 1,3,4-dioxazole rings | 0.0000 | COC1C2CCC(C)C21 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,3-oxathiole rings | 0.0000 | COC1C2CCC(C)C21 +benzene rings count | 0.0000 | COC1C2CCC(C)C21 +cyclohexane rings count | 1.0000 | COC1C2CCC(C)C21 +number of 2h-pyran rings | 0.0000 | COC1C2CCC(C)C21 +number of 4h-pyran rings | 0.0000 | COC1C2CCC(C)C21 +number of 2h-pyran-2-one rings | 0.0000 | COC1C2CCC(C)C21 +number of 4h-pyran-4-one rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,2-dioxin rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,3-dioxin rings | 0.0000 | COC1C2CCC(C)C21 +number of pyridine rings | 0.0000 | COC1C2CCC(C)C21 +pyridazine rings count | 0.0000 | COC1C2CCC(C)C21 +number of pyrimidine rings | 0.0000 | COC1C2CCC(C)C21 +number of pyrazine rings | 0.0000 | COC1C2CCC(C)C21 +piperazine rings count | 0.0000 | COC1C2CCC(C)C21 +number of 1,3,5-triazine rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,2,4-triazine rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,2,3-triazine rings | 0.0000 | COC1C2CCC(C)C21 +number of 4h-1,2-oxazine rings | 0.0000 | COC1C2CCC(C)C21 +number of 2h-1,3-oxazine rings | 0.0000 | COC1C2CCC(C)C21 +6h-1,3-oxazine rings count | 0.0000 | COC1C2CCC(C)C21 +number of 6h-1,2-oxazine rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,4-oxazine rings | 0.0000 | COC1C2CCC(C)C21 +number of 2h-1,2-oxazine rings | 0.0000 | COC1C2CCC(C)C21 +4h-1,4-oxazine rings count | 0.0000 | COC1C2CCC(C)C21 +number of 1,2,5-oxathiazine rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,2,6-oxathiazine rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,2,4-oxadiazine rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,3,5-oxadiazine rings | 0.0000 | COC1C2CCC(C)C21 +morpholine rings count | 0.0000 | COC1C2CCC(C)C21 +azepine rings count | 0.0000 | COC1C2CCC(C)C21 +number of oxepin rings | 0.0000 | COC1C2CCC(C)C21 +number of thiepin rings | 0.0000 | COC1C2CCC(C)C21 +4h-1,2-diazepine rings count | 0.0000 | COC1C2CCC(C)C21 +indene rings count | 0.0000 | COC1C2CCC(C)C21 +2h-indene rings count | 0.0000 | COC1C2CCC(C)C21 +benzofuran rings count | 0.0000 | COC1C2CCC(C)C21 +isobenzofuran rings count | 0.0000 | COC1C2CCC(C)C21 +benzo-b-thiophene rings count | 0.0000 | COC1C2CCC(C)C21 +benzo-c-thiophene rings count | 0.0000 | COC1C2CCC(C)C21 +number of indole rings | 0.0000 | COC1C2CCC(C)C21 +3h-indole rings count | 0.0000 | COC1C2CCC(C)C21 +number of 1h-indole rings | 0.0000 | COC1C2CCC(C)C21 +number of cyclopenta-b-pyridine rings | 0.0000 | COC1C2CCC(C)C21 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COC1C2CCC(C)C21 +indazole rings count | 0.0000 | COC1C2CCC(C)C21 +number of benzisoxazole rings | 0.0000 | COC1C2CCC(C)C21 +benzoxazole rings count | 0.0000 | COC1C2CCC(C)C21 +2,1-benzisoxazole rings count | 0.0000 | COC1C2CCC(C)C21 +number of naphthalene rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COC1C2CCC(C)C21 +octahydronaphthalene rings count | 0.0000 | COC1C2CCC(C)C21 +number of 2h-1-benzopyran rings | 0.0000 | COC1C2CCC(C)C21 +2h-1-benzopyran-2-one rings count | 0.0000 | COC1C2CCC(C)C21 +number of 4h-1-benzopyran-4-one rings | 0.0000 | COC1C2CCC(C)C21 +1h-2-benzopyran-1-one rings count | 0.0000 | COC1C2CCC(C)C21 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COC1C2CCC(C)C21 +number of quinoline rings | 0.0000 | COC1C2CCC(C)C21 +number of isoquinoline rings | 0.0000 | COC1C2CCC(C)C21 +number of cinnoline rings | 0.0000 | COC1C2CCC(C)C21 +number of quinazoline rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,8-napthyhridine rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,7-napththyridine rings | 0.0000 | COC1C2CCC(C)C21 +number of 1,5-napththridine rings | 0.0000 | COC1C2CCC(C)C21 +1,6-napthyridine rings count | 0.0000 | COC1C2CCC(C)C21 +number of 2h-1,3-benzoxazine rings | 0.0000 | COC1C2CCC(C)C21 +2h-1,4-benzoxazine rings count | 0.0000 | COC1C2CCC(C)C21 +1h-2,3-benzoxazine rings count | 0.0000 | COC1C2CCC(C)C21 +4h-3,1-benzoxazine rings count | 0.0000 | COC1C2CCC(C)C21 +number of 2h-1,2-benzoxazine rings | 0.0000 | COC1C2CCC(C)C21 +4h-1,3-benzoxazine rings count | 0.0000 | COC1C2CCC(C)C21 +anthracene rings count | 0.0000 | COC1C2CCC(C)C21 +number of phenanthrene rings | 0.0000 | COC1C2CCC(C)C21 +number of phenalene rings | 0.0000 | COC1C2CCC(C)C21 +fluorene rings count | 0.0000 | COC1C2CCC(C)C21 +carbazole rings count | 0.0000 | COC1C2CCC(C)C21 +xanthene rings count | 0.0000 | COC1C2CCC(C)C21 +acridine rings count | 0.0000 | COC1C2CCC(C)C21 +number of norpinane rings | 0.0000 | COC1C2CCC(C)C21 +number of 7h-purine rings | 0.0000 | COC1C2CCC(C)C21 +number of steroid-ring-system rings | 0.0000 | COC1C2CCC(C)C21 +is cyclopropane ring present | 1.0000 | COC1C2CCC(C)C21 +is spiropentane ring present | 0.0000 | COC1C2CCC(C)C21 +is cyclobutane ring present | 0.0000 | COC1C2CCC(C)C21 +is cyclopentane ring present | 1.0000 | COC1C2CCC(C)C21 +does the molecule contain furan rin | 0.0000 | COC1C2CCC(C)C21 +is thiophene ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain pyrrole rin | 0.0000 | COC1C2CCC(C)C21 +is 2h-pyrrole ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 3h-pyrrole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain pyrazole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 2h-imidazole rin | 0.0000 | COC1C2CCC(C)C21 +is 1,2,3-triazole ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COC1C2CCC(C)C21 +is 1,2-dithiole ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,3-dithiole rin | 0.0000 | COC1C2CCC(C)C21 +is 3h-1,2-oxathiole ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain isoxazole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain oxazole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain thiazole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain isothiazole rin | 0.0000 | COC1C2CCC(C)C21 +is 1,2,3-oxadiazole ring present | 0.0000 | COC1C2CCC(C)C21 +is 1,2,4-oxadiazole ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COC1C2CCC(C)C21 +is 1,3,4-oxadiazole ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COC1C2CCC(C)C21 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COC1C2CCC(C)C21 +is 1,3,4-dioxazole ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COC1C2CCC(C)C21 +is 1,3-oxathiole ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain benzene rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain cyclohexane rin | 1.0000 | COC1C2CCC(C)C21 +does the molecule contain 2h-pyran rin | 0.0000 | COC1C2CCC(C)C21 +is 4h-pyran ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COC1C2CCC(C)C21 +is 4h-pyran-4-one ring present | 0.0000 | COC1C2CCC(C)C21 +is 1,2-dioxin ring present | 0.0000 | COC1C2CCC(C)C21 +is 1,3-dioxin ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain pyridine rin | 0.0000 | COC1C2CCC(C)C21 +is pyridazine ring present | 0.0000 | COC1C2CCC(C)C21 +is pyrimidine ring present | 0.0000 | COC1C2CCC(C)C21 +is pyrazine ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain piperazine rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,3,5-triazine rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,2,4-triazine rin | 0.0000 | COC1C2CCC(C)C21 +is 1,2,3-triazine ring present | 0.0000 | COC1C2CCC(C)C21 +is 4h-1,2-oxazine ring present | 0.0000 | COC1C2CCC(C)C21 +is 2h-1,3-oxazine ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COC1C2CCC(C)C21 +is 6h-1,2-oxazine ring present | 0.0000 | COC1C2CCC(C)C21 +is 1,4-oxazine ring present | 0.0000 | COC1C2CCC(C)C21 +is 2h-1,2-oxazine ring present | 0.0000 | COC1C2CCC(C)C21 +is 4h-1,4-oxazine ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COC1C2CCC(C)C21 +is 1,2,6-oxathiazine ring present | 0.0000 | COC1C2CCC(C)C21 +is 1,2,4-oxadiazine ring present | 0.0000 | COC1C2CCC(C)C21 +is 1,3,5-oxadiazine ring present | 0.0000 | COC1C2CCC(C)C21 +is morpholine ring present | 0.0000 | COC1C2CCC(C)C21 +is azepine ring present | 0.0000 | COC1C2CCC(C)C21 +is oxepin ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain thiepin rin | 0.0000 | COC1C2CCC(C)C21 +is 4h-1,2-diazepine ring present | 0.0000 | COC1C2CCC(C)C21 +is indene ring present | 0.0000 | COC1C2CCC(C)C21 +is 2h-indene ring present | 0.0000 | COC1C2CCC(C)C21 +is benzofuran ring present | 0.0000 | COC1C2CCC(C)C21 +is isobenzofuran ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain benzo-b-thiophene rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain benzo-c-thiophene rin | 0.0000 | COC1C2CCC(C)C21 +is indole ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 3h-indole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1h-indole rin | 0.0000 | COC1C2CCC(C)C21 +is cyclopenta-b-pyridine ring present | 0.0000 | COC1C2CCC(C)C21 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COC1C2CCC(C)C21 +is indazole ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain benzisoxazole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain benzoxazole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain naphthalene rin | 0.0000 | COC1C2CCC(C)C21 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain octahydronaphthalene rin | 0.0000 | COC1C2CCC(C)C21 +is 2h-1-benzopyran ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COC1C2CCC(C)C21 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COC1C2CCC(C)C21 +is 1h-2-benzopyran-1-one ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COC1C2CCC(C)C21 +is quinoline ring present | 0.0000 | COC1C2CCC(C)C21 +is isoquinoline ring present | 0.0000 | COC1C2CCC(C)C21 +is cinnoline ring present | 0.0000 | COC1C2CCC(C)C21 +is quinazoline ring present | 0.0000 | COC1C2CCC(C)C21 +is 1,8-napthyhridine ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,7-napththyridine rin | 0.0000 | COC1C2CCC(C)C21 +is 1,5-napththridine ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COC1C2CCC(C)C21 +is 2h-1,4-benzoxazine ring present | 0.0000 | COC1C2CCC(C)C21 +is 1h-2,3-benzoxazine ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COC1C2CCC(C)C21 +is 2h-1,2-benzoxazine ring present | 0.0000 | COC1C2CCC(C)C21 +is 4h-1,3-benzoxazine ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain anthracene rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain phenanthrene rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain phenalene rin | 0.0000 | COC1C2CCC(C)C21 +is fluorene ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain carbazole rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain xanthene rin | 0.0000 | COC1C2CCC(C)C21 +is acridine ring present | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain norpinane rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain 7h-purine rin | 0.0000 | COC1C2CCC(C)C21 +does the molecule contain steroid-ring-system rin | 0.0000 | COC1C2CCC(C)C21 +number of single bonds | 18.0000 | CC#CC(C)CC(C)=O +double bonds count | 1.0000 | CC#CC(C)CC(C)=O +total number of triple bonds | 1.0000 | CC#CC(C)CC(C)=O +total number of quadruple bonds | 0.0000 | CC#CC(C)CC(C)=O +number of quintuple bonds | 0.0000 | CC#CC(C)CC(C)=O +hextuple bonds count | 0.0000 | CC#CC(C)CC(C)=O +number of one and a half bonds | 0.0000 | CC#CC(C)CC(C)=O +two and a half bonds count | 0.0000 | CC#CC(C)CC(C)=O +total number of three and a half bonds | 0.0000 | CC#CC(C)CC(C)=O +total number of four and a half bonds | 0.0000 | CC#CC(C)CC(C)=O +total number of five and a half bonds | 0.0000 | CC#CC(C)CC(C)=O +number of aromatic bonds | 0.0000 | CC#CC(C)CC(C)=O +ionic bonds count | 0.0000 | CC#CC(C)CC(C)=O +hydrogen bonds count | 0.0000 | CC#CC(C)CC(C)=O +number of three-center bonds | 0.0000 | CC#CC(C)CC(C)=O +number of dative one-electron bonds | 0.0000 | CC#CC(C)CC(C)=O +total number of dative two-electron bonds | 0.0000 | CC#CC(C)CC(C)=O +total number of zero-order bonds | 0.0000 | CC#CC(C)CC(C)=O +number of bonds | 20.0000 | CC#CC(C)CC(C)=O +total number of rotable bonds | 4.0000 | CC#CC(C)CC(C)=O +total number of valence electrons | 50.0000 | CC#CC(C)CC(C)=O +mass of a molecule | 0.0342 | CC#CC(C)CC(C)=O +carbon atoms ratio | 0.3810 | CC#CC(C)CC(C)=O +percent of hydrogen atoms | 0.5714 | CC#CC(C)CC(C)=O +ratio of nitrogen atoms | 0.0000 | CC#CC(C)CC(C)=O +percent of oxygen atoms | 0.0476 | CC#CC(C)CC(C)=O +number of carbon atoms | 8.0000 | CC#CC(C)CC(C)=O +hydrogen atoms count | 12.0000 | CC#CC(C)CC(C)=O +number of nitrogen atoms | 0.0000 | CC#CC(C)CC(C)=O +total number of oxygen atoms | 1.0000 | CC#CC(C)CC(C)=O +atoms count | 21.0000 | CC#CC(C)CC(C)=O +number of hydrogen bond acceptors | 1.0000 | CC#CC(C)CC(C)=O +total number of hydrogen bond donors | 0.0000 | CC#CC(C)CC(C)=O +first principal moments ratio | 0.0011 | CC#CC(C)CC(C)=O +second PMI | 0.0006 | CC#CC(C)CC(C)=O +2nd principal moments ratio (PMI) | 0.0008 | CC#CC(C)CC(C)=O +the deviation of a surface or object from a perfect sphere | 0.5720 | CC#CC(C)CC(C)=O +eccentricity | 0.9413 | CC#CC(C)CC(C)=O +first NPR | 0.3375 | CC#CC(C)CC(C)=O +second NPR | 0.8031 | CC#CC(C)CC(C)=O +radius of gyration of a molecule | 2.3417 | CC#CC(C)CC(C)=O +spherocity index of a molecule | 0.3350 | CC#CC(C)CC(C)=O +unique canonical carbon rankings | 8.0000 | CC#CC(C)CC(C)=O +unique canonical hydrogen rankings | 5.0000 | CC#CC(C)CC(C)=O +number of unique environments for nitrogen | 0.0000 | CC#CC(C)CC(C)=O +number of unique environments for oxygen | 1.0000 | CC#CC(C)CC(C)=O +number of unique environments for phosphorus | 0.0000 | CC#CC(C)CC(C)=O +unique canonical sulfur rankings | 0.0000 | CC#CC(C)CC(C)=O +unique canonical fluorine rankings | 0.0000 | CC#CC(C)CC(C)=O +unique canonical chlorine rankings | 0.0000 | CC#CC(C)CC(C)=O +number of unique environments for bromine | 0.0000 | CC#CC(C)CC(C)=O +unique canonical iodine rankings | 0.0000 | CC#CC(C)CC(C)=O +number of CHO2 groups | 0.0000 | CC#CC(C)CC(C)=O +number of CO groups | 1.0000 | CC#CC(C)CC(C)=O +ether group count | 0.0000 | CC#CC(C)CC(C)=O +number of alkanol groups | 0.0000 | CC#CC(C)CC(C)=O +number of thiol groups | 0.0000 | CC#CC(C)CC(C)=O +number of halogen groups | 0.0000 | CC#CC(C)CC(C)=O +amine group count | 0.0000 | CC#CC(C)CC(C)=O +number of amide groups | 0.0000 | CC#CC(C)CC(C)=O +ketone group count | 1.0000 | CC#CC(C)CC(C)=O +is carboxyl group present | 0.0000 | CC#CC(C)CC(C)=O +is carbonyl group present | 1.0000 | CC#CC(C)CC(C)=O +is ether group present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain alkanol group | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain thiol group | 0.0000 | CC#CC(C)CC(C)=O +is halogen group present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain amine group | 0.0000 | CC#CC(C)CC(C)=O +is amide group present | 0.0000 | CC#CC(C)CC(C)=O +is ketone group present | 1.0000 | CC#CC(C)CC(C)=O +number of cyclopropane rings | 0.0000 | CC#CC(C)CC(C)=O +spiropentane rings count | 0.0000 | CC#CC(C)CC(C)=O +cyclobutane rings count | 0.0000 | CC#CC(C)CC(C)=O +number of cyclopentane rings | 0.0000 | CC#CC(C)CC(C)=O +furan rings count | 0.0000 | CC#CC(C)CC(C)=O +thiophene rings count | 0.0000 | CC#CC(C)CC(C)=O +pyrrole rings count | 0.0000 | CC#CC(C)CC(C)=O +2h-pyrrole rings count | 0.0000 | CC#CC(C)CC(C)=O +3h-pyrrole rings count | 0.0000 | CC#CC(C)CC(C)=O +number of pyrazole rings | 0.0000 | CC#CC(C)CC(C)=O +2h-imidazole rings count | 0.0000 | CC#CC(C)CC(C)=O +1,2,3-triazole rings count | 0.0000 | CC#CC(C)CC(C)=O +1,2,4-triazole rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 1,2-dithiole rings | 0.0000 | CC#CC(C)CC(C)=O +1,3-dithiole rings count | 0.0000 | CC#CC(C)CC(C)=O +3h-1,2-oxathiole rings count | 0.0000 | CC#CC(C)CC(C)=O +isoxazole rings count | 0.0000 | CC#CC(C)CC(C)=O +number of oxazole rings | 0.0000 | CC#CC(C)CC(C)=O +number of thiazole rings | 0.0000 | CC#CC(C)CC(C)=O +isothiazole rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 1,2,3-oxadiazole rings | 0.0000 | CC#CC(C)CC(C)=O +1,2,4-oxadiazole rings count | 0.0000 | CC#CC(C)CC(C)=O +1,2,5-oxadiazole rings count | 0.0000 | CC#CC(C)CC(C)=O +1,3,4-oxadiazole rings count | 0.0000 | CC#CC(C)CC(C)=O +1,2,3,4-oxatriazole rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC#CC(C)CC(C)=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC#CC(C)CC(C)=O +1,2,4-dioxazole rings count | 0.0000 | CC#CC(C)CC(C)=O +1,3,2-dioxazole rings count | 0.0000 | CC#CC(C)CC(C)=O +1,3,4-dioxazole rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC#CC(C)CC(C)=O +number of 1,3-oxathiole rings | 0.0000 | CC#CC(C)CC(C)=O +number of benzene rings | 0.0000 | CC#CC(C)CC(C)=O +number of cyclohexane rings | 0.0000 | CC#CC(C)CC(C)=O +2h-pyran rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 4h-pyran rings | 0.0000 | CC#CC(C)CC(C)=O +2h-pyran-2-one rings count | 0.0000 | CC#CC(C)CC(C)=O +4h-pyran-4-one rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 1,2-dioxin rings | 0.0000 | CC#CC(C)CC(C)=O +1,3-dioxin rings count | 0.0000 | CC#CC(C)CC(C)=O +number of pyridine rings | 0.0000 | CC#CC(C)CC(C)=O +pyridazine rings count | 0.0000 | CC#CC(C)CC(C)=O +pyrimidine rings count | 0.0000 | CC#CC(C)CC(C)=O +number of pyrazine rings | 0.0000 | CC#CC(C)CC(C)=O +number of piperazine rings | 0.0000 | CC#CC(C)CC(C)=O +1,3,5-triazine rings count | 0.0000 | CC#CC(C)CC(C)=O +1,2,4-triazine rings count | 0.0000 | CC#CC(C)CC(C)=O +1,2,3-triazine rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 4h-1,2-oxazine rings | 0.0000 | CC#CC(C)CC(C)=O +2h-1,3-oxazine rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 6h-1,3-oxazine rings | 0.0000 | CC#CC(C)CC(C)=O +number of 6h-1,2-oxazine rings | 0.0000 | CC#CC(C)CC(C)=O +1,4-oxazine rings count | 0.0000 | CC#CC(C)CC(C)=O +2h-1,2-oxazine rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 4h-1,4-oxazine rings | 0.0000 | CC#CC(C)CC(C)=O +number of 1,2,5-oxathiazine rings | 0.0000 | CC#CC(C)CC(C)=O +1,2,6-oxathiazine rings count | 0.0000 | CC#CC(C)CC(C)=O +1,2,4-oxadiazine rings count | 0.0000 | CC#CC(C)CC(C)=O +1,3,5-oxadiazine rings count | 0.0000 | CC#CC(C)CC(C)=O +morpholine rings count | 0.0000 | CC#CC(C)CC(C)=O +number of azepine rings | 0.0000 | CC#CC(C)CC(C)=O +oxepin rings count | 0.0000 | CC#CC(C)CC(C)=O +number of thiepin rings | 0.0000 | CC#CC(C)CC(C)=O +4h-1,2-diazepine rings count | 0.0000 | CC#CC(C)CC(C)=O +indene rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 2h-indene rings | 0.0000 | CC#CC(C)CC(C)=O +number of benzofuran rings | 0.0000 | CC#CC(C)CC(C)=O +isobenzofuran rings count | 0.0000 | CC#CC(C)CC(C)=O +benzo-b-thiophene rings count | 0.0000 | CC#CC(C)CC(C)=O +number of benzo-c-thiophene rings | 0.0000 | CC#CC(C)CC(C)=O +indole rings count | 0.0000 | CC#CC(C)CC(C)=O +3h-indole rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 1h-indole rings | 0.0000 | CC#CC(C)CC(C)=O +cyclopenta-b-pyridine rings count | 0.0000 | CC#CC(C)CC(C)=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC#CC(C)CC(C)=O +number of indazole rings | 0.0000 | CC#CC(C)CC(C)=O +number of benzisoxazole rings | 0.0000 | CC#CC(C)CC(C)=O +number of benzoxazole rings | 0.0000 | CC#CC(C)CC(C)=O +2,1-benzisoxazole rings count | 0.0000 | CC#CC(C)CC(C)=O +number of naphthalene rings | 0.0000 | CC#CC(C)CC(C)=O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC#CC(C)CC(C)=O +number of octahydronaphthalene rings | 0.0000 | CC#CC(C)CC(C)=O +2h-1-benzopyran rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC#CC(C)CC(C)=O +4h-1-benzopyran-4-one rings count | 0.0000 | CC#CC(C)CC(C)=O +1h-2-benzopyran-1-one rings count | 0.0000 | CC#CC(C)CC(C)=O +3h-2-benzopyran-1-one rings count | 0.0000 | CC#CC(C)CC(C)=O +number of quinoline rings | 0.0000 | CC#CC(C)CC(C)=O +number of isoquinoline rings | 0.0000 | CC#CC(C)CC(C)=O +cinnoline rings count | 0.0000 | CC#CC(C)CC(C)=O +quinazoline rings count | 0.0000 | CC#CC(C)CC(C)=O +1,8-napthyhridine rings count | 0.0000 | CC#CC(C)CC(C)=O +1,7-napththyridine rings count | 0.0000 | CC#CC(C)CC(C)=O +1,5-napththridine rings count | 0.0000 | CC#CC(C)CC(C)=O +1,6-napthyridine rings count | 0.0000 | CC#CC(C)CC(C)=O +2h-1,3-benzoxazine rings count | 0.0000 | CC#CC(C)CC(C)=O +2h-1,4-benzoxazine rings count | 0.0000 | CC#CC(C)CC(C)=O +number of 1h-2,3-benzoxazine rings | 0.0000 | CC#CC(C)CC(C)=O +number of 4h-3,1-benzoxazine rings | 0.0000 | CC#CC(C)CC(C)=O +number of 2h-1,2-benzoxazine rings | 0.0000 | CC#CC(C)CC(C)=O +number of 4h-1,3-benzoxazine rings | 0.0000 | CC#CC(C)CC(C)=O +number of anthracene rings | 0.0000 | CC#CC(C)CC(C)=O +number of phenanthrene rings | 0.0000 | CC#CC(C)CC(C)=O +phenalene rings count | 0.0000 | CC#CC(C)CC(C)=O +number of fluorene rings | 0.0000 | CC#CC(C)CC(C)=O +carbazole rings count | 0.0000 | CC#CC(C)CC(C)=O +number of xanthene rings | 0.0000 | CC#CC(C)CC(C)=O +acridine rings count | 0.0000 | CC#CC(C)CC(C)=O +number of norpinane rings | 0.0000 | CC#CC(C)CC(C)=O +7h-purine rings count | 0.0000 | CC#CC(C)CC(C)=O +number of steroid-ring-system rings | 0.0000 | CC#CC(C)CC(C)=O +is cyclopropane ring present | 0.0000 | CC#CC(C)CC(C)=O +is spiropentane ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain cyclobutane rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain cyclopentane rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain furan rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain thiophene rin | 0.0000 | CC#CC(C)CC(C)=O +is pyrrole ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 2h-pyrrole rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 3h-pyrrole rin | 0.0000 | CC#CC(C)CC(C)=O +is pyrazole ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 2h-imidazole rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC#CC(C)CC(C)=O +is 1,2-dithiole ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,3-dithiole rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC#CC(C)CC(C)=O +is isoxazole ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain oxazole rin | 0.0000 | CC#CC(C)CC(C)=O +is thiazole ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain isothiazole rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC#CC(C)CC(C)=O +is 1,2,4-oxadiazole ring present | 0.0000 | CC#CC(C)CC(C)=O +is 1,2,5-oxadiazole ring present | 0.0000 | CC#CC(C)CC(C)=O +is 1,3,4-oxadiazole ring present | 0.0000 | CC#CC(C)CC(C)=O +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC#CC(C)CC(C)=O +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC#CC(C)CC(C)=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC#CC(C)CC(C)=O +is 1,2,4-dioxazole ring present | 0.0000 | CC#CC(C)CC(C)=O +is 1,3,2-dioxazole ring present | 0.0000 | CC#CC(C)CC(C)=O +is 1,3,4-dioxazole ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC#CC(C)CC(C)=O +is 1,3-oxathiole ring present | 0.0000 | CC#CC(C)CC(C)=O +is benzene ring present | 0.0000 | CC#CC(C)CC(C)=O +is cyclohexane ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 2h-pyran rin | 0.0000 | CC#CC(C)CC(C)=O +is 4h-pyran ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC#CC(C)CC(C)=O +is 4h-pyran-4-one ring present | 0.0000 | CC#CC(C)CC(C)=O +is 1,2-dioxin ring present | 0.0000 | CC#CC(C)CC(C)=O +is 1,3-dioxin ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain pyridine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain pyridazine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain pyrimidine rin | 0.0000 | CC#CC(C)CC(C)=O +is pyrazine ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain piperazine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC#CC(C)CC(C)=O +is 1,2,4-triazine ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,4-oxazine rin | 0.0000 | CC#CC(C)CC(C)=O +is 2h-1,2-oxazine ring present | 0.0000 | CC#CC(C)CC(C)=O +is 4h-1,4-oxazine ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC#CC(C)CC(C)=O +is morpholine ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain azepine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain oxepin rin | 0.0000 | CC#CC(C)CC(C)=O +is thiepin ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain indene rin | 0.0000 | CC#CC(C)CC(C)=O +is 2h-indene ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain benzofuran rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain isobenzofuran rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain indole rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 3h-indole rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1h-indole rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC#CC(C)CC(C)=O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC#CC(C)CC(C)=O +is indazole ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain benzisoxazole rin | 0.0000 | CC#CC(C)CC(C)=O +is benzoxazole ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC#CC(C)CC(C)=O +is naphthalene ring present | 0.0000 | CC#CC(C)CC(C)=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC#CC(C)CC(C)=O +is octahydronaphthalene ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC#CC(C)CC(C)=O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC#CC(C)CC(C)=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC#CC(C)CC(C)=O +is quinoline ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain isoquinoline rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain cinnoline rin | 0.0000 | CC#CC(C)CC(C)=O +is quinazoline ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,5-napththridine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC#CC(C)CC(C)=O +is 2h-1,4-benzoxazine ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC#CC(C)CC(C)=O +is 4h-3,1-benzoxazine ring present | 0.0000 | CC#CC(C)CC(C)=O +is 2h-1,2-benzoxazine ring present | 0.0000 | CC#CC(C)CC(C)=O +is 4h-1,3-benzoxazine ring present | 0.0000 | CC#CC(C)CC(C)=O +is anthracene ring present | 0.0000 | CC#CC(C)CC(C)=O +is phenanthrene ring present | 0.0000 | CC#CC(C)CC(C)=O +is phenalene ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain fluorene rin | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain carbazole rin | 0.0000 | CC#CC(C)CC(C)=O +is xanthene ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain acridine rin | 0.0000 | CC#CC(C)CC(C)=O +is norpinane ring present | 0.0000 | CC#CC(C)CC(C)=O +is 7h-purine ring present | 0.0000 | CC#CC(C)CC(C)=O +does the molecule contain steroid-ring-system rin | 0.0000 | CC#CC(C)CC(C)=O +single bonds count | 19.0000 | CC1=CC(O)CC1C +total number of double bonds | 1.0000 | CC1=CC(O)CC1C +total number of triple bonds | 0.0000 | CC1=CC(O)CC1C +number of quadruple bonds | 0.0000 | CC1=CC(O)CC1C +number of quintuple bonds | 0.0000 | CC1=CC(O)CC1C +hextuple bonds count | 0.0000 | CC1=CC(O)CC1C +one and a half bonds count | 0.0000 | CC1=CC(O)CC1C +total number of two and a half bonds | 0.0000 | CC1=CC(O)CC1C +number of three and a half bonds | 0.0000 | CC1=CC(O)CC1C +four and a half bonds count | 0.0000 | CC1=CC(O)CC1C +number of five and a half bonds | 0.0000 | CC1=CC(O)CC1C +total number of aromatic bonds | 0.0000 | CC1=CC(O)CC1C +total number of ionic bonds | 0.0000 | CC1=CC(O)CC1C +total number of hydrogen bonds | 0.0000 | CC1=CC(O)CC1C +number of three-center bonds | 0.0000 | CC1=CC(O)CC1C +dative one-electron bonds count | 0.0000 | CC1=CC(O)CC1C +dative two-electron bonds count | 0.0000 | CC1=CC(O)CC1C +zero-order bonds count | 0.0000 | CC1=CC(O)CC1C +number of bonds | 20.0000 | CC1=CC(O)CC1C +total number of rotable bonds | 3.0000 | CC1=CC(O)CC1C +number of valence electrons | 46.0000 | CC1=CC(O)CC1C +molecular weight | 0.0307 | CC1=CC(O)CC1C +percent of carbon atoms | 0.3500 | CC1=CC(O)CC1C +ratio of hydrogen atoms | 0.6000 | CC1=CC(O)CC1C +ratio of nitrogen atoms | 0.0000 | CC1=CC(O)CC1C +ratio of oxygen atoms | 0.0500 | CC1=CC(O)CC1C +carbon atoms count | 7.0000 | CC1=CC(O)CC1C +hydrogen atoms count | 12.0000 | CC1=CC(O)CC1C +nitrogen atoms count | 0.0000 | CC1=CC(O)CC1C +oxygen atoms count | 1.0000 | CC1=CC(O)CC1C +total number of atoms | 20.0000 | CC1=CC(O)CC1C +number of hydrogen bond acceptors | 1.0000 | CC1=CC(O)CC1C +total number of hydrogen bond donors | 1.0000 | CC1=CC(O)CC1C +first PMI | 0.0009 | CC1=CC(O)CC1C +second principal moments ratio (PMI) | 0.0003 | CC1=CC(O)CC1C +third principal moments ratio | 0.0004 | CC1=CC(O)CC1C +the deviation of a surface or object from a perfect sphere | 0.2416 | CC1=CC(O)CC1C +eccentricity of a molecule | 0.8729 | CC1=CC(O)CC1C +1st normalized principal moments ratio | 0.4878 | CC1=CC(O)CC1C +second normalized principal moments ratio | 0.7714 | CC1=CC(O)CC1C +RMS distance of the molecule's atoms from its center of mass | 1.9047 | CC1=CC(O)CC1C +spherocity index of a molecule | 0.4733 | CC1=CC(O)CC1C +number of unique environments for carbon | 7.0000 | CC1=CC(O)CC1C +unique canonical hydrogen rankings | 7.0000 | CC1=CC(O)CC1C +number of unique environments for nitrogen | 0.0000 | CC1=CC(O)CC1C +unique canonical oxygen rankings | 1.0000 | CC1=CC(O)CC1C +unique canonical phosphorus rankings | 0.0000 | CC1=CC(O)CC1C +number of unique environments for sulfur | 0.0000 | CC1=CC(O)CC1C +number of unique environments for fluorine | 0.0000 | CC1=CC(O)CC1C +unique canonical chlorine rankings | 0.0000 | CC1=CC(O)CC1C +number of unique environments for bromine | 0.0000 | CC1=CC(O)CC1C +number of unique environments for iodine | 0.0000 | CC1=CC(O)CC1C +carboxyl group count | 0.0000 | CC1=CC(O)CC1C +number of carbonyl groups | 0.0000 | CC1=CC(O)CC1C +ether group count | 0.0000 | CC1=CC(O)CC1C +number of alkanol groups | 1.0000 | CC1=CC(O)CC1C +thiol group count | 0.0000 | CC1=CC(O)CC1C +number of halogen groups | 0.0000 | CC1=CC(O)CC1C +amine group count | 0.0000 | CC1=CC(O)CC1C +number of amide groups | 0.0000 | CC1=CC(O)CC1C +number of ketone groups | 0.0000 | CC1=CC(O)CC1C +is carboxyl group present | 0.0000 | CC1=CC(O)CC1C +is carbonyl group present | 0.0000 | CC1=CC(O)CC1C +is ether group present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain alkanol group | 1.0000 | CC1=CC(O)CC1C +is thiol group present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain halogen group | 0.0000 | CC1=CC(O)CC1C +is amine group present | 0.0000 | CC1=CC(O)CC1C +is amide group present | 0.0000 | CC1=CC(O)CC1C +is ketone group present | 0.0000 | CC1=CC(O)CC1C +number of cyclopropane rings | 0.0000 | CC1=CC(O)CC1C +number of spiropentane rings | 0.0000 | CC1=CC(O)CC1C +number of cyclobutane rings | 0.0000 | CC1=CC(O)CC1C +number of cyclopentane rings | 0.0000 | CC1=CC(O)CC1C +number of furan rings | 0.0000 | CC1=CC(O)CC1C +thiophene rings count | 0.0000 | CC1=CC(O)CC1C +pyrrole rings count | 0.0000 | CC1=CC(O)CC1C +number of 2h-pyrrole rings | 0.0000 | CC1=CC(O)CC1C +number of 3h-pyrrole rings | 0.0000 | CC1=CC(O)CC1C +number of pyrazole rings | 0.0000 | CC1=CC(O)CC1C +number of 2h-imidazole rings | 0.0000 | CC1=CC(O)CC1C +number of 1,2,3-triazole rings | 0.0000 | CC1=CC(O)CC1C +1,2,4-triazole rings count | 0.0000 | CC1=CC(O)CC1C +number of 1,2-dithiole rings | 0.0000 | CC1=CC(O)CC1C +1,3-dithiole rings count | 0.0000 | CC1=CC(O)CC1C +number of 3h-1,2-oxathiole rings | 0.0000 | CC1=CC(O)CC1C +isoxazole rings count | 0.0000 | CC1=CC(O)CC1C +number of oxazole rings | 0.0000 | CC1=CC(O)CC1C +thiazole rings count | 0.0000 | CC1=CC(O)CC1C +number of isothiazole rings | 0.0000 | CC1=CC(O)CC1C +1,2,3-oxadiazole rings count | 0.0000 | CC1=CC(O)CC1C +number of 1,2,4-oxadiazole rings | 0.0000 | CC1=CC(O)CC1C +1,2,5-oxadiazole rings count | 0.0000 | CC1=CC(O)CC1C +1,3,4-oxadiazole rings count | 0.0000 | CC1=CC(O)CC1C +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC1=CC(O)CC1C +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC1=CC(O)CC1C +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC1=CC(O)CC1C +1,2,4-dioxazole rings count | 0.0000 | CC1=CC(O)CC1C +1,3,2-dioxazole rings count | 0.0000 | CC1=CC(O)CC1C +number of 1,3,4-dioxazole rings | 0.0000 | CC1=CC(O)CC1C +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1=CC(O)CC1C +1,3-oxathiole rings count | 0.0000 | CC1=CC(O)CC1C +benzene rings count | 0.0000 | CC1=CC(O)CC1C +number of cyclohexane rings | 0.0000 | CC1=CC(O)CC1C +number of 2h-pyran rings | 0.0000 | CC1=CC(O)CC1C +4h-pyran rings count | 0.0000 | CC1=CC(O)CC1C +2h-pyran-2-one rings count | 0.0000 | CC1=CC(O)CC1C +4h-pyran-4-one rings count | 0.0000 | CC1=CC(O)CC1C +number of 1,2-dioxin rings | 0.0000 | CC1=CC(O)CC1C +number of 1,3-dioxin rings | 0.0000 | CC1=CC(O)CC1C +number of pyridine rings | 0.0000 | CC1=CC(O)CC1C +pyridazine rings count | 0.0000 | CC1=CC(O)CC1C +pyrimidine rings count | 0.0000 | CC1=CC(O)CC1C +number of pyrazine rings | 0.0000 | CC1=CC(O)CC1C +piperazine rings count | 0.0000 | CC1=CC(O)CC1C +number of 1,3,5-triazine rings | 0.0000 | CC1=CC(O)CC1C +1,2,4-triazine rings count | 0.0000 | CC1=CC(O)CC1C +number of 1,2,3-triazine rings | 0.0000 | CC1=CC(O)CC1C +number of 4h-1,2-oxazine rings | 0.0000 | CC1=CC(O)CC1C +2h-1,3-oxazine rings count | 0.0000 | CC1=CC(O)CC1C +6h-1,3-oxazine rings count | 0.0000 | CC1=CC(O)CC1C +number of 6h-1,2-oxazine rings | 0.0000 | CC1=CC(O)CC1C +number of 1,4-oxazine rings | 0.0000 | CC1=CC(O)CC1C +2h-1,2-oxazine rings count | 0.0000 | CC1=CC(O)CC1C +number of 4h-1,4-oxazine rings | 0.0000 | CC1=CC(O)CC1C +number of 1,2,5-oxathiazine rings | 0.0000 | CC1=CC(O)CC1C +1,2,6-oxathiazine rings count | 0.0000 | CC1=CC(O)CC1C +number of 1,2,4-oxadiazine rings | 0.0000 | CC1=CC(O)CC1C +number of 1,3,5-oxadiazine rings | 0.0000 | CC1=CC(O)CC1C +morpholine rings count | 0.0000 | CC1=CC(O)CC1C +number of azepine rings | 0.0000 | CC1=CC(O)CC1C +oxepin rings count | 0.0000 | CC1=CC(O)CC1C +thiepin rings count | 0.0000 | CC1=CC(O)CC1C +4h-1,2-diazepine rings count | 0.0000 | CC1=CC(O)CC1C +number of indene rings | 0.0000 | CC1=CC(O)CC1C +2h-indene rings count | 0.0000 | CC1=CC(O)CC1C +number of benzofuran rings | 0.0000 | CC1=CC(O)CC1C +number of isobenzofuran rings | 0.0000 | CC1=CC(O)CC1C +benzo-b-thiophene rings count | 0.0000 | CC1=CC(O)CC1C +benzo-c-thiophene rings count | 0.0000 | CC1=CC(O)CC1C +number of indole rings | 0.0000 | CC1=CC(O)CC1C +number of 3h-indole rings | 0.0000 | CC1=CC(O)CC1C +number of 1h-indole rings | 0.0000 | CC1=CC(O)CC1C +cyclopenta-b-pyridine rings count | 0.0000 | CC1=CC(O)CC1C +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC1=CC(O)CC1C +indazole rings count | 0.0000 | CC1=CC(O)CC1C +benzisoxazole rings count | 0.0000 | CC1=CC(O)CC1C +number of benzoxazole rings | 0.0000 | CC1=CC(O)CC1C +number of 2,1-benzisoxazole rings | 0.0000 | CC1=CC(O)CC1C +number of naphthalene rings | 0.0000 | CC1=CC(O)CC1C +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC1=CC(O)CC1C +octahydronaphthalene rings count | 0.0000 | CC1=CC(O)CC1C +number of 2h-1-benzopyran rings | 0.0000 | CC1=CC(O)CC1C +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC1=CC(O)CC1C +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC1=CC(O)CC1C +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC1=CC(O)CC1C +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC1=CC(O)CC1C +number of quinoline rings | 0.0000 | CC1=CC(O)CC1C +isoquinoline rings count | 0.0000 | CC1=CC(O)CC1C +number of cinnoline rings | 0.0000 | CC1=CC(O)CC1C +quinazoline rings count | 0.0000 | CC1=CC(O)CC1C +number of 1,8-napthyhridine rings | 0.0000 | CC1=CC(O)CC1C +1,7-napththyridine rings count | 0.0000 | CC1=CC(O)CC1C +number of 1,5-napththridine rings | 0.0000 | CC1=CC(O)CC1C +1,6-napthyridine rings count | 0.0000 | CC1=CC(O)CC1C +number of 2h-1,3-benzoxazine rings | 0.0000 | CC1=CC(O)CC1C +number of 2h-1,4-benzoxazine rings | 0.0000 | CC1=CC(O)CC1C +number of 1h-2,3-benzoxazine rings | 0.0000 | CC1=CC(O)CC1C +4h-3,1-benzoxazine rings count | 0.0000 | CC1=CC(O)CC1C +2h-1,2-benzoxazine rings count | 0.0000 | CC1=CC(O)CC1C +number of 4h-1,3-benzoxazine rings | 0.0000 | CC1=CC(O)CC1C +number of anthracene rings | 0.0000 | CC1=CC(O)CC1C +number of phenanthrene rings | 0.0000 | CC1=CC(O)CC1C +number of phenalene rings | 0.0000 | CC1=CC(O)CC1C +fluorene rings count | 0.0000 | CC1=CC(O)CC1C +carbazole rings count | 0.0000 | CC1=CC(O)CC1C +xanthene rings count | 0.0000 | CC1=CC(O)CC1C +acridine rings count | 0.0000 | CC1=CC(O)CC1C +norpinane rings count | 0.0000 | CC1=CC(O)CC1C +number of 7h-purine rings | 0.0000 | CC1=CC(O)CC1C +steroid-ring-system rings count | 0.0000 | CC1=CC(O)CC1C +does the molecule contain cyclopropane rin | 0.0000 | CC1=CC(O)CC1C +is spiropentane ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain cyclobutane rin | 0.0000 | CC1=CC(O)CC1C +is cyclopentane ring present | 0.0000 | CC1=CC(O)CC1C +is furan ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain thiophene rin | 0.0000 | CC1=CC(O)CC1C +is pyrrole ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 2h-pyrrole rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 3h-pyrrole rin | 0.0000 | CC1=CC(O)CC1C +is pyrazole ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 2h-imidazole rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC1=CC(O)CC1C +is 1,2-dithiole ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1,3-dithiole rin | 0.0000 | CC1=CC(O)CC1C +is 3h-1,2-oxathiole ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain isoxazole rin | 0.0000 | CC1=CC(O)CC1C +is oxazole ring present | 0.0000 | CC1=CC(O)CC1C +is thiazole ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain isothiazole rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC1=CC(O)CC1C +is 1,2,4-oxadiazole ring present | 0.0000 | CC1=CC(O)CC1C +is 1,2,5-oxadiazole ring present | 0.0000 | CC1=CC(O)CC1C +is 1,3,4-oxadiazole ring present | 0.0000 | CC1=CC(O)CC1C +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC1=CC(O)CC1C +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC1=CC(O)CC1C +is 1,2,4-dioxazole ring present | 0.0000 | CC1=CC(O)CC1C +is 1,3,2-dioxazole ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC1=CC(O)CC1C +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC1=CC(O)CC1C +is benzene ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain cyclohexane rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 2h-pyran rin | 0.0000 | CC1=CC(O)CC1C +is 4h-pyran ring present | 0.0000 | CC1=CC(O)CC1C +is 2h-pyran-2-one ring present | 0.0000 | CC1=CC(O)CC1C +is 4h-pyran-4-one ring present | 0.0000 | CC1=CC(O)CC1C +is 1,2-dioxin ring present | 0.0000 | CC1=CC(O)CC1C +is 1,3-dioxin ring present | 0.0000 | CC1=CC(O)CC1C +is pyridine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain pyridazine rin | 0.0000 | CC1=CC(O)CC1C +is pyrimidine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain pyrazine rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain piperazine rin | 0.0000 | CC1=CC(O)CC1C +is 1,3,5-triazine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC1=CC(O)CC1C +is 4h-1,2-oxazine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC1=CC(O)CC1C +is 6h-1,3-oxazine ring present | 0.0000 | CC1=CC(O)CC1C +is 6h-1,2-oxazine ring present | 0.0000 | CC1=CC(O)CC1C +is 1,4-oxazine ring present | 0.0000 | CC1=CC(O)CC1C +is 2h-1,2-oxazine ring present | 0.0000 | CC1=CC(O)CC1C +is 4h-1,4-oxazine ring present | 0.0000 | CC1=CC(O)CC1C +is 1,2,5-oxathiazine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC1=CC(O)CC1C +is 1,2,4-oxadiazine ring present | 0.0000 | CC1=CC(O)CC1C +is 1,3,5-oxadiazine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain morpholine rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain azepine rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain oxepin rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain thiepin rin | 0.0000 | CC1=CC(O)CC1C +is 4h-1,2-diazepine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain indene rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 2h-indene rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain benzofuran rin | 0.0000 | CC1=CC(O)CC1C +is isobenzofuran ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain indole rin | 0.0000 | CC1=CC(O)CC1C +is 3h-indole ring present | 0.0000 | CC1=CC(O)CC1C +is 1h-indole ring present | 0.0000 | CC1=CC(O)CC1C +is cyclopenta-b-pyridine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC1=CC(O)CC1C +is indazole ring present | 0.0000 | CC1=CC(O)CC1C +is benzisoxazole ring present | 0.0000 | CC1=CC(O)CC1C +is benzoxazole ring present | 0.0000 | CC1=CC(O)CC1C +is 2,1-benzisoxazole ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain naphthalene rin | 0.0000 | CC1=CC(O)CC1C +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC1=CC(O)CC1C +is octahydronaphthalene ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC1=CC(O)CC1C +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC1=CC(O)CC1C +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC1=CC(O)CC1C +is quinoline ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain isoquinoline rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain cinnoline rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain quinazoline rin | 0.0000 | CC1=CC(O)CC1C +is 1,8-napthyhridine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC1=CC(O)CC1C +is 1,5-napththridine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC1=CC(O)CC1C +is 2h-1,4-benzoxazine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC1=CC(O)CC1C +is 4h-3,1-benzoxazine ring present | 0.0000 | CC1=CC(O)CC1C +is 2h-1,2-benzoxazine ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC1=CC(O)CC1C +is anthracene ring present | 0.0000 | CC1=CC(O)CC1C +is phenanthrene ring present | 0.0000 | CC1=CC(O)CC1C +is phenalene ring present | 0.0000 | CC1=CC(O)CC1C +is fluorene ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain carbazole rin | 0.0000 | CC1=CC(O)CC1C +is xanthene ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain acridine rin | 0.0000 | CC1=CC(O)CC1C +is norpinane ring present | 0.0000 | CC1=CC(O)CC1C +does the molecule contain 7h-purine rin | 0.0000 | CC1=CC(O)CC1C +does the molecule contain steroid-ring-system rin | 0.0000 | CC1=CC(O)CC1C +number of single bonds | 22.0000 | C1=C(C2CC2)C2CC2C1 +total number of double bonds | 1.0000 | C1=C(C2CC2)C2CC2C1 +total number of triple bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +total number of quadruple bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of quintuple bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of hextuple bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +total number of one and a half bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of two and a half bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +three and a half bonds count | 0.0000 | C1=C(C2CC2)C2CC2C1 +total number of four and a half bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of five and a half bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +aromatic bonds count | 0.0000 | C1=C(C2CC2)C2CC2C1 +total number of ionic bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of hydrogen bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of three-center bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of dative one-electron bonds | 0.0000 | C1=C(C2CC2)C2CC2C1 +dative two-electron bonds count | 0.0000 | C1=C(C2CC2)C2CC2C1 +zero-order bonds count | 0.0000 | C1=C(C2CC2)C2CC2C1 +total number of bonds | 23.0000 | C1=C(C2CC2)C2CC2C1 +total number of rotable bonds | 1.0000 | C1=C(C2CC2)C2CC2C1 +total number of valence electrons | 48.0000 | C1=C(C2CC2)C2CC2C1 +molecular mass | 0.0330 | C1=C(C2CC2)C2CC2C1 +carbon atoms ratio | 0.4286 | C1=C(C2CC2)C2CC2C1 +hydrogen atoms ratio | 0.5714 | C1=C(C2CC2)C2CC2C1 +percent of nitrogen atoms | 0.0000 | C1=C(C2CC2)C2CC2C1 +ratio of oxygen atoms | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of carbon atoms | 9.0000 | C1=C(C2CC2)C2CC2C1 +hydrogen atoms count | 12.0000 | C1=C(C2CC2)C2CC2C1 +number of nitrogen atoms | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of oxygen atoms | 0.0000 | C1=C(C2CC2)C2CC2C1 +atoms count | 21.0000 | C1=C(C2CC2)C2CC2C1 +hydrogen bond acceptors count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of hydrogen bond donors | 0.0000 | C1=C(C2CC2)C2CC2C1 +first PMI | 0.0008 | C1=C(C2CC2)C2CC2C1 +2nd principal moments ratio | 0.0005 | C1=C(C2CC2)C2CC2C1 +third PMI | 0.0006 | C1=C(C2CC2)C2CC2C1 +asphericity of a molecule | 0.3556 | C1=C(C2CC2)C2CC2C1 +eccentricity | 0.9546 | C1=C(C2CC2)C2CC2C1 +first normalized principal moments ratio | 0.2979 | C1=C(C2CC2)C2CC2C1 +second NPR | 0.8290 | C1=C(C2CC2)C2CC2C1 +root-mean-square distance of the atoms from its center of mass | 2.0858 | C1=C(C2CC2)C2CC2C1 +spherocity index of a molecule | 0.3244 | C1=C(C2CC2)C2CC2C1 +unique canonical carbon rankings | 8.0000 | C1=C(C2CC2)C2CC2C1 +unique canonical hydrogen rankings | 7.0000 | C1=C(C2CC2)C2CC2C1 +unique canonical nitrogen rankings | 0.0000 | C1=C(C2CC2)C2CC2C1 +unique canonical oxygen rankings | 0.0000 | C1=C(C2CC2)C2CC2C1 +unique canonical phosphorus rankings | 0.0000 | C1=C(C2CC2)C2CC2C1 +unique canonical sulfur rankings | 0.0000 | C1=C(C2CC2)C2CC2C1 +unique canonical fluorine rankings | 0.0000 | C1=C(C2CC2)C2CC2C1 +unique canonical chlorine rankings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of unique environments for bromine | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of unique environments for iodine | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of carboxyl groups | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of carbonyl groups | 0.0000 | C1=C(C2CC2)C2CC2C1 +ether group count | 0.0000 | C1=C(C2CC2)C2CC2C1 +alkanol group count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of thiol groups | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of halogen groups | 0.0000 | C1=C(C2CC2)C2CC2C1 +amine group count | 0.0000 | C1=C(C2CC2)C2CC2C1 +amide group count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of ketone groups | 0.0000 | C1=C(C2CC2)C2CC2C1 +is carboxyl group present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is carbonyl group present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is ether group present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain alkanol group | 0.0000 | C1=C(C2CC2)C2CC2C1 +is thiol group present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain halogen group | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain amine group | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain amide group | 0.0000 | C1=C(C2CC2)C2CC2C1 +is ketone group present | 0.0000 | C1=C(C2CC2)C2CC2C1 +cyclopropane rings count | 2.0000 | C1=C(C2CC2)C2CC2C1 +number of spiropentane rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +cyclobutane rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of cyclopentane rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of furan rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of thiophene rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +pyrrole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +2h-pyrrole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +3h-pyrrole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +pyrazole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +2h-imidazole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1,2,3-triazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1,2,4-triazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1,2-dithiole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1,3-dithiole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 3h-1,2-oxathiole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +isoxazole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of oxazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +thiazole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of isothiazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1,2,3-oxadiazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,2,4-oxadiazole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1,2,5-oxadiazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1,3,4-oxadiazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,2,3,4-oxatriazole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,2,3,5-oxatriazole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +3h-1,2,3-dioxazole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1,2,4-dioxazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,3,2-dioxazole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,3,4-dioxazole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1,3-oxathiole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of benzene rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +cyclohexane rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 2h-pyran rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 4h-pyran rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +2h-pyran-2-one rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +4h-pyran-4-one rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,2-dioxin rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,3-dioxin rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of pyridine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of pyridazine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +pyrimidine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of pyrazine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +piperazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,3,5-triazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,2,4-triazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,2,3-triazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 4h-1,2-oxazine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 2h-1,3-oxazine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +6h-1,3-oxazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 6h-1,2-oxazine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,4-oxazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +2h-1,2-oxazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 4h-1,4-oxazine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1,2,5-oxathiazine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,2,6-oxathiazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,2,4-oxadiazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,3,5-oxadiazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of morpholine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +azepine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +oxepin rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +thiepin rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +4h-1,2-diazepine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of indene rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +2h-indene rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +benzofuran rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of isobenzofuran rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of benzo-b-thiophene rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of benzo-c-thiophene rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +indole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +3h-indole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1h-indole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +cyclopenta-b-pyridine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of indazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +benzisoxazole rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of benzoxazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 2,1-benzisoxazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of naphthalene rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +octahydronaphthalene rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 2h-1-benzopyran rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +2h-1-benzopyran-2-one rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +1h-2-benzopyran-1-one rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +3h-2-benzopyran-1-one rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +quinoline rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of isoquinoline rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +cinnoline rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +quinazoline rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1,8-napthyhridine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,7-napththyridine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,5-napththridine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +1,6-napthyridine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 2h-1,3-benzoxazine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 2h-1,4-benzoxazine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 1h-2,3-benzoxazine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +4h-3,1-benzoxazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 2h-1,2-benzoxazine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +4h-1,3-benzoxazine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +anthracene rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of phenanthrene rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +phenalene rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +fluorene rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of carbazole rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of xanthene rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +acridine rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of norpinane rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +number of 7h-purine rings | 0.0000 | C1=C(C2CC2)C2CC2C1 +steroid-ring-system rings count | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain cyclopropane rin | 1.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain spiropentane rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain cyclobutane rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is cyclopentane ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain furan rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain thiophene rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain pyrrole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 2h-pyrrole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 3h-pyrrole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain pyrazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 2h-imidazole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,2,3-triazole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,2-dithiole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,3-dithiole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain isoxazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain oxazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is thiazole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is isothiazole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,2,5-oxadiazole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,2,4-dioxazole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,3,4-dioxazole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain benzene rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain cyclohexane rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 2h-pyran rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 4h-pyran rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 2h-pyran-2-one ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,2-dioxin rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,3-dioxin ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is pyridine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain pyridazine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is pyrimidine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is pyrazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is piperazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,3,5-triazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,2,4-triazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 2h-1,3-oxazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 6h-1,3-oxazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 6h-1,2-oxazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,4-oxazine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 2h-1,2-oxazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,2,5-oxathiazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,2,6-oxathiazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,3,5-oxadiazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain morpholine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is azepine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain oxepin rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain thiepin rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 4h-1,2-diazepine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain indene rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 2h-indene ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain benzofuran rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is isobenzofuran ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is benzo-b-thiophene ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is indole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 3h-indole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1h-indole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is cyclopenta-b-pyridine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is indazole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain benzisoxazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain benzoxazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 2,1-benzisoxazole ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain naphthalene rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is octahydronaphthalene ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain quinoline rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is isoquinoline ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain cinnoline rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain quinazoline rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,8-napthyhridine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 1,5-napththridine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 4h-3,1-benzoxazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 4h-1,3-benzoxazine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain anthracene rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is phenanthrene ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is phenalene ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain fluorene rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain carbazole rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain xanthene rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain acridine rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +does the molecule contain norpinane rin | 0.0000 | C1=C(C2CC2)C2CC2C1 +is 7h-purine ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +is steroid-ring-system ring present | 0.0000 | C1=C(C2CC2)C2CC2C1 +single bonds count | 48.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of double bonds | 3.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +triple bonds count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +quadruple bonds count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of quintuple bonds | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of hextuple bonds | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of one and a half bonds | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +two and a half bonds count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +three and a half bonds count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of four and a half bonds | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +five and a half bonds count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +aromatic bonds count | 11.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of ionic bonds | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of hydrogen bonds | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +three-center bonds count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of dative one-electron bonds | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +dative two-electron bonds count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of zero-order bonds | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of bonds | 62.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of rotable bonds | 11.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of valence electrons | 170.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +mass of a molecule | 0.1291 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +carbon atoms ratio | 0.3500 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +percent of hydrogen atoms | 0.4833 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +nitrogen atoms ratio | 0.0667 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +ratio of oxygen atoms | 0.0667 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of carbon atoms | 21.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of hydrogen atoms | 29.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of nitrogen atoms | 4.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of oxygen atoms | 4.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of atoms | 60.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +total number of hydrogen bond acceptors | 6.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of hydrogen bond donors | 2.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +first PMI | 0.0081 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +2nd principal moments ratio | 0.0140 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +third principal moments ratio | 0.0146 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +asphericity of a molecule | 0.6161 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +eccentricity of a molecule | 0.9918 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +first NPR | 0.1276 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +second normalized principal moments ratio | 0.9532 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +RMS distance of the molecule's atoms from its center of mass | 5.2250 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +spherocity index | 0.1320 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of unique environments for carbon | 19.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of unique environments for hydrogen | 14.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +unique canonical nitrogen rankings | 4.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of unique environments for oxygen | 3.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +unique canonical phosphorus rankings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of unique environments for sulfur | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +unique canonical fluorine rankings | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +unique canonical chlorine rankings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +unique canonical bromine rankings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +unique canonical iodine rankings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +carboxyl group count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of carbonyl groups | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of C4H10O groups | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of alkanol groups | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of thiol groups | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +halogen group count | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of amine groups | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +amide group count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +ketone group count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is carboxyl group present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is carbonyl group present | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is ether group present | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is alkanol group present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is thiol group present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain halogen group | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain amine group | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain amide group | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is ketone group present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of cyclopropane rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of spiropentane rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of cyclobutane rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +cyclopentane rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +furan rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +thiophene rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of pyrrole rings | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 2h-pyrrole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 3h-pyrrole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of pyrazole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 2h-imidazole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,2,3-triazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,2,4-triazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,2-dithiole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,3-dithiole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 3h-1,2-oxathiole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of isoxazole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +oxazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +thiazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +isothiazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,2,5-oxadiazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,3,4-oxadiazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,2,3,4-oxatriazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,2,3,5-oxatriazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,2,4-dioxazole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,3,2-dioxazole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,3,4-dioxazole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,3-oxathiole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +benzene rings count | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of cyclohexane rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +2h-pyran rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 4h-pyran rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +2h-pyran-2-one rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 4h-pyran-4-one rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,2-dioxin rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,3-dioxin rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of pyridine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of pyridazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +pyrimidine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of pyrazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of piperazine rings | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,3,5-triazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,2,4-triazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,2,3-triazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +4h-1,2-oxazine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +2h-1,3-oxazine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 6h-1,3-oxazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 6h-1,2-oxazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,4-oxazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +2h-1,2-oxazine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 4h-1,4-oxazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,2,5-oxathiazine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,2,6-oxathiazine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,3,5-oxadiazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +morpholine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +azepine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +oxepin rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +thiepin rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 4h-1,2-diazepine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +indene rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +2h-indene rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of benzofuran rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +isobenzofuran rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of benzo-b-thiophene rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +benzo-c-thiophene rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +indole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 3h-indole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1h-indole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +cyclopenta-b-pyridine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +indazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +benzisoxazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of benzoxazole rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +2,1-benzisoxazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of naphthalene rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of octahydronaphthalene rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +2h-1-benzopyran rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +2h-1-benzopyran-2-one rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +4h-1-benzopyran-4-one rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +quinoline rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of isoquinoline rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of cinnoline rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +quinazoline rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,8-napthyhridine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,7-napththyridine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,5-napththridine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1,6-napthyridine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +2h-1,4-benzoxazine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +1h-2,3-benzoxazine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +2h-1,2-benzoxazine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of anthracene rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +phenanthrene rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of phenalene rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +fluorene rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +carbazole rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +xanthene rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +acridine rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +norpinane rings count | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of 7h-purine rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of steroid-ring-system rings | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain cyclopropane rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain spiropentane rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain cyclobutane rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is cyclopentane ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain furan rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is thiophene ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is pyrrole ring present | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 2h-pyrrole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is pyrazole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 2h-imidazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,2,3-triazole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,2-dithiole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,3-dithiole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain isoxazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain oxazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is thiazole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is isothiazole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain benzene rin | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is cyclohexane ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 2h-pyran ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 4h-pyran rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 4h-pyran-4-one ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,3-dioxin ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is pyridine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain pyridazine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain pyrimidine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is pyrazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain piperazine rin | 1.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,3,5-triazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 4h-1,2-oxazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 2h-1,3-oxazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 6h-1,3-oxazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,2,5-oxathiazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,2,4-oxadiazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is morpholine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is azepine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is oxepin ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain thiepin rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 4h-1,2-diazepine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain indene rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 2h-indene rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is benzofuran ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is isobenzofuran ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is benzo-b-thiophene ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain indole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 3h-indole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1h-indole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is cyclopenta-b-pyridine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is indazole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is benzisoxazole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is benzoxazole ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is naphthalene ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is quinoline ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is isoquinoline ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is cinnoline ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain quinazoline rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,8-napthyhridine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,7-napththyridine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,5-napththridine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1,6-napthyridine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is anthracene ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is phenanthrene ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain phenalene rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain fluorene rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain carbazole rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +is xanthene ring present | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain acridine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain norpinane rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain 7h-purine rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +does the molecule contain steroid-ring-system rin | 0.0000 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 +number of single bonds | 32.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of double bonds | 1.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +total number of triple bonds | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of quadruple bonds | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +quintuple bonds count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of hextuple bonds | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +one and a half bonds count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of two and a half bonds | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +three and a half bonds count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +four and a half bonds count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +total number of five and a half bonds | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of aromatic bonds | 11.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +total number of ionic bonds | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +hydrogen bonds count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +three-center bonds count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +dative one-electron bonds count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +total number of dative two-electron bonds | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of zero-order bonds | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of bonds | 44.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +rotable bonds count | 11.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +valence electrons count | 124.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +molecular mass | 0.0909 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +carbon atoms ratio | 0.3488 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +hydrogen atoms ratio | 0.4651 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +percent of nitrogen atoms | 0.0930 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +percent of oxygen atoms | 0.0930 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +carbon atoms count | 15.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +total number of hydrogen atoms | 20.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of nitrogen atoms | 4.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +oxygen atoms count | 4.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +atoms count | 43.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of hydrogen bond acceptors | 7.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +hydrogen bond donors count | 1.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +first principal moments ratio | 0.0072 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +second PMI | 0.0049 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +2nd principal moments ratio (PMI) | 0.0061 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +asphericity of a molecule | 0.4197 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +eccentricity | 0.9624 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +first normalized principal moments ratio | 0.2717 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +2nd normalized principal moments ratio | 0.7952 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +RMS distance of the molecule's atoms from its center of mass | 3.9960 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +closeness to a perfect sphere | 0.1766 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of unique environments for carbon | 10.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +unique canonical hydrogen rankings | 7.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +unique canonical nitrogen rankings | 3.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of unique environments for oxygen | 3.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of unique environments for phosphorus | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of unique environments for sulfur | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +unique canonical fluorine rankings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +unique canonical chlorine rankings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of unique environments for bromine | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +unique canonical iodine rankings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of CHO2 groups | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +carbonyl group count | 1.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of ether groups | 3.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +alkanol group count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +thiol group count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +halogen group count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of amine groups | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of amide groups | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +ketone group count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is carboxyl group present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain carbonyl group | 1.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain ether group | 1.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain alkanol group | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is thiol group present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is halogen group present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain amine group | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain amide group | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is ketone group present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of cyclopropane rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of spiropentane rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +cyclobutane rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of cyclopentane rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +furan rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of thiophene rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +pyrrole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 2h-pyrrole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 3h-pyrrole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of pyrazole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 2h-imidazole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2,3-triazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2,4-triazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2-dithiole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,3-dithiole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 3h-1,2-oxathiole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +isoxazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +oxazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of thiazole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +isothiazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 1,2,3-oxadiazole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2,4-oxadiazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2,5-oxadiazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 1,3,4-oxadiazole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2,3,4-oxatriazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2,3,5-oxatriazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 1,2,4-dioxazole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,3,2-dioxazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 1,3,4-dioxazole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +5h-1,2,5-oxathiazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,3-oxathiole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of benzene rings | 1.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of cyclohexane rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +2h-pyran rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +4h-pyran rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 2h-pyran-2-one rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 4h-pyran-4-one rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2-dioxin rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,3-dioxin rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +pyridine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +pyridazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of pyrimidine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of pyrazine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +piperazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,3,5-triazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 1,2,4-triazine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2,3-triazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +4h-1,2-oxazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 2h-1,3-oxazine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 6h-1,3-oxazine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 6h-1,2-oxazine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,4-oxazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 2h-1,2-oxazine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +4h-1,4-oxazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2,5-oxathiazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2,6-oxathiazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2,4-oxadiazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 1,3,5-oxadiazine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of morpholine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +azepine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +oxepin rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of thiepin rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 4h-1,2-diazepine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +indene rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 2h-indene rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +benzofuran rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +isobenzofuran rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +benzo-b-thiophene rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of benzo-c-thiophene rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of indole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +3h-indole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 1h-indole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +cyclopenta-b-pyridine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +indazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of benzisoxazole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +benzoxazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 2,1-benzisoxazole rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +naphthalene rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +octahydronaphthalene rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +2h-1-benzopyran rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +2h-1-benzopyran-2-one rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +4h-1-benzopyran-4-one rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1h-2-benzopyran-1-one rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +3h-2-benzopyran-1-one rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of quinoline rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of isoquinoline rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +cinnoline rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of quinazoline rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,8-napthyhridine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,7-napththyridine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +1,5-napththridine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 1,6-napthyridine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +2h-1,3-benzoxazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 2h-1,4-benzoxazine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 1h-2,3-benzoxazine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 4h-3,1-benzoxazine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +2h-1,2-benzoxazine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 4h-1,3-benzoxazine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of anthracene rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of phenanthrene rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of phenalene rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +fluorene rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +carbazole rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +xanthene rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +acridine rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +norpinane rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +number of 7h-purine rings | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +steroid-ring-system rings count | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is cyclopropane ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain spiropentane rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain cyclobutane rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain cyclopentane rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is furan ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is thiophene ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain pyrrole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 2h-pyrrole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 3h-pyrrole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is pyrazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 2h-imidazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,2,4-triazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,2-dithiole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1,3-dithiole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain isoxazole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is oxazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain thiazole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain isothiazole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,2,4-oxadiazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,2,5-oxadiazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,3,4-oxadiazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,2,4-dioxazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,3,4-dioxazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain benzene rin | 1.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain cyclohexane rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 2h-pyran ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 4h-pyran ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 4h-pyran-4-one ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1,2-dioxin rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,3-dioxin ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is pyridine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain pyridazine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain pyrimidine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain pyrazine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain piperazine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,2,4-triazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,2,3-triazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 4h-1,2-oxazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 2h-1,3-oxazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 6h-1,3-oxazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,4-oxazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 2h-1,2-oxazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,2,5-oxathiazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,2,6-oxathiazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain morpholine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain azepine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is oxepin ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is thiepin ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 4h-1,2-diazepine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is indene ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 2h-indene rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is benzofuran ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is isobenzofuran ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is benzo-b-thiophene ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is benzo-c-thiophene ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain indole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 3h-indole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1h-indole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is cyclopenta-b-pyridine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain indazole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is benzisoxazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain benzoxazole rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 2,1-benzisoxazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain naphthalene rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain octahydronaphthalene rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 2h-1-benzopyran ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain quinoline rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is isoquinoline ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is cinnoline ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is quinazoline ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,8-napthyhridine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,7-napththyridine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 1,5-napththridine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1,6-napthyridine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 2h-1,3-benzoxazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 2h-1,4-benzoxazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 1h-2,3-benzoxazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 4h-3,1-benzoxazine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is anthracene ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain phenanthrene rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is phenalene ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is fluorene ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is carbazole ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is xanthene ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain acridine rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain norpinane rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +is 7h-purine ring present | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +does the molecule contain steroid-ring-system rin | 0.0000 | CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC +single bonds count | 21.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +double bonds count | 1.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of triple bonds | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +total number of quadruple bonds | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of quintuple bonds | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +total number of hextuple bonds | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +one and a half bonds count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +total number of two and a half bonds | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +three and a half bonds count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of four and a half bonds | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +five and a half bonds count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of aromatic bonds | 5.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of ionic bonds | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +hydrogen bonds count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +total number of three-center bonds | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of dative one-electron bonds | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +dative two-electron bonds count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +zero-order bonds count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of bonds | 27.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +total number of rotable bonds | 4.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +total number of valence electrons | 108.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +molecular weight | 0.0822 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +carbon atoms ratio | 0.2963 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +hydrogen atoms ratio | 0.2963 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +percent of nitrogen atoms | 0.1481 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +percent of oxygen atoms | 0.0370 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +carbon atoms count | 8.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +hydrogen atoms count | 8.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of nitrogen atoms | 4.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +oxygen atoms count | 1.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +total number of atoms | 27.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of hydrogen bond acceptors | 3.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +total number of hydrogen bond donors | 2.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1st principal moments ratio | 0.0041 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +second PMI | 0.0024 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +third principal moments ratio | 0.0025 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +the deviation of a surface or object from a perfect sphere | 0.3058 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +eccentricity of a molecule | 0.9213 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +first NPR | 0.3889 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +2nd normalized principal moments ratio | 0.9644 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +root-mean-square distance of the atoms from its center of mass | 2.8433 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +spherocity index of a molecule | 0.3091 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of unique environments for carbon | 7.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of unique environments for hydrogen | 5.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +unique canonical nitrogen rankings | 4.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +unique canonical oxygen rankings | 1.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of unique environments for phosphorus | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of unique environments for sulfur | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of unique environments for fluorine | 1.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +unique canonical chlorine rankings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +unique canonical bromine rankings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +unique canonical iodine rankings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of CHO2 groups | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of carbonyl groups | 1.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of C4H10O groups | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +alkanol group count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of HSR groups | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +halogen group count | 6.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of amine groups | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +amide group count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +ketone group count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain carboxyl group | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is carbonyl group present | 1.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is ether group present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is alkanol group present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain thiol group | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain halogen group | 1.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is amine group present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is amide group present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is ketone group present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of cyclopropane rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of spiropentane rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of cyclobutane rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of cyclopentane rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +furan rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +thiophene rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of pyrrole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 2h-pyrrole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +3h-pyrrole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of pyrazole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +2h-imidazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1,2,3-triazole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,2,4-triazole rings count | 1.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,2-dithiole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1,3-dithiole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +3h-1,2-oxathiole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +isoxazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of oxazole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of thiazole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +isothiazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,2,3-oxadiazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,2,4-oxadiazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,2,5-oxadiazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,3,4-oxadiazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,2,3,4-oxatriazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,2,3,5-oxatriazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +3h-1,2,3-dioxazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1,2,4-dioxazole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1,3,2-dioxazole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1,3,4-dioxazole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +5h-1,2,5-oxathiazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1,3-oxathiole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of benzene rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of cyclohexane rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +2h-pyran rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 4h-pyran rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 2h-pyran-2-one rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 4h-pyran-4-one rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1,2-dioxin rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,3-dioxin rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +pyridine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +pyridazine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of pyrimidine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +pyrazine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of piperazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,3,5-triazine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,2,4-triazine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,2,3-triazine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +4h-1,2-oxazine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +2h-1,3-oxazine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 6h-1,3-oxazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 6h-1,2-oxazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,4-oxazine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 2h-1,2-oxazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 4h-1,4-oxazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,2,5-oxathiazine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1,2,6-oxathiazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,2,4-oxadiazine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1,3,5-oxadiazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +morpholine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +azepine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of oxepin rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of thiepin rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 4h-1,2-diazepine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of indene rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 2h-indene rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +benzofuran rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +isobenzofuran rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of benzo-b-thiophene rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +benzo-c-thiophene rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +indole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 3h-indole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1h-indole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +cyclopenta-b-pyridine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of indazole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +benzisoxazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of benzoxazole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 2,1-benzisoxazole rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +naphthalene rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +octahydronaphthalene rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +2h-1-benzopyran rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +2h-1-benzopyran-2-one rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +4h-1-benzopyran-4-one rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1h-2-benzopyran-1-one rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of quinoline rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of isoquinoline rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +cinnoline rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of quinazoline rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,8-napthyhridine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1,7-napththyridine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,5-napththridine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +1,6-napthyridine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 2h-1,3-benzoxazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 2h-1,4-benzoxazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 1h-2,3-benzoxazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 4h-3,1-benzoxazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +2h-1,2-benzoxazine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of 4h-1,3-benzoxazine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of anthracene rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +phenanthrene rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +phenalene rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +fluorene rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +carbazole rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +xanthene rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of acridine rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of norpinane rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +7h-purine rings count | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +number of steroid-ring-system rings | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is cyclopropane ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain spiropentane rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain cyclobutane rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain cyclopentane rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is furan ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain thiophene rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is pyrrole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 2h-pyrrole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 3h-pyrrole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is pyrazole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 2h-imidazole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,2,4-triazole ring present | 1.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,2-dithiole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,3-dithiole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is isoxazole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is oxazole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is thiazole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain isothiazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,2,3-oxadiazole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,3,4-oxadiazole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,3,4-dioxazole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,3-oxathiole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is benzene ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain cyclohexane rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 2h-pyran ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 4h-pyran ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 2h-pyran-2-one ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 4h-pyran-4-one ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,2-dioxin rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,3-dioxin rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain pyridine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain pyridazine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is pyrimidine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is pyrazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is piperazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,3,5-triazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,2,3-triazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 4h-1,2-oxazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 6h-1,3-oxazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,4-oxazine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 2h-1,2-oxazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,2,6-oxathiazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,2,4-oxadiazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is morpholine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain azepine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain oxepin rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is thiepin ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 4h-1,2-diazepine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is indene ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 2h-indene ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain benzofuran rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain isobenzofuran rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is benzo-b-thiophene ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is benzo-c-thiophene ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain indole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 3h-indole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1h-indole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is cyclopenta-b-pyridine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is indazole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain benzisoxazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain benzoxazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is naphthalene ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain octahydronaphthalene rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 2h-1-benzopyran ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is quinoline ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain isoquinoline rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain cinnoline rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain quinazoline rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,7-napththyridine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 1,5-napththridine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 2h-1,4-benzoxazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 2h-1,2-benzoxazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 4h-1,3-benzoxazine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is anthracene ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is phenanthrene ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is phenalene ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is fluorene ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is carbazole ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain xanthene rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain acridine rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +does the molecule contain norpinane rin | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is 7h-purine ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +is steroid-ring-system ring present | 0.0000 | CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F +total number of single bonds | 14.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of double bonds | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +triple bonds count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +quadruple bonds count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +quintuple bonds count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +total number of hextuple bonds | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +total number of one and a half bonds | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +two and a half bonds count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +three and a half bonds count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of four and a half bonds | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +five and a half bonds count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +aromatic bonds count | 11.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +total number of ionic bonds | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +hydrogen bonds count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of three-center bonds | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +dative one-electron bonds count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +dative two-electron bonds count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +total number of zero-order bonds | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of bonds | 25.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +rotable bonds count | 2.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +total number of valence electrons | 108.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +molecular mass | 0.0891 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +ratio of carbon atoms | 0.3750 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +ratio of hydrogen atoms | 0.1667 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +percent of nitrogen atoms | 0.1667 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +percent of oxygen atoms | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of carbon atoms | 9.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of hydrogen atoms | 4.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of nitrogen atoms | 4.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of oxygen atoms | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of atoms | 24.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of hydrogen bond acceptors | 4.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +total number of hydrogen bond donors | 1.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +first principal moments ratio | 0.0062 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +2nd principal moments ratio | 0.0035 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +third PMI | 0.0043 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +asphericity of a molecule | 0.5695 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +eccentricity of a molecule | 0.9430 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1st normalized principal moments ratio | 0.3329 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +2nd normalized principal moments ratio | 0.8045 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +radius of gyration of a molecule | 3.4633 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +spherocity index | 0.2434 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of unique environments for carbon | 9.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of unique environments for hydrogen | 4.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +unique canonical nitrogen rankings | 4.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +unique canonical oxygen rankings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +unique canonical phosphorus rankings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of unique environments for sulfur | 1.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of unique environments for fluorine | 2.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of unique environments for chlorine | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of unique environments for bromine | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of unique environments for iodine | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of CHO2 groups | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of carbonyl groups | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +ether group count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +alkanol group count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of HSR groups | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of halogen groups | 6.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of amine groups | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +amide group count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of ketone groups | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain carboxyl group | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is carbonyl group present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is ether group present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain alkanol group | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain thiol group | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain halogen group | 1.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain amine group | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain amide group | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain ketone group | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of cyclopropane rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +spiropentane rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of cyclobutane rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +cyclopentane rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +furan rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +thiophene rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of pyrrole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 2h-pyrrole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +3h-pyrrole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +pyrazole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 2h-imidazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,2,3-triazole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,2,4-triazole rings | 1.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,2-dithiole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,3-dithiole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +3h-1,2-oxathiole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of isoxazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of oxazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +thiazole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of isothiazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,2,3-oxadiazole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,2,4-oxadiazole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,2,5-oxadiazole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,3,4-oxadiazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,2,3,5-oxatriazole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,2,4-dioxazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,3,2-dioxazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,3,4-dioxazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,3-oxathiole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +benzene rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +cyclohexane rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +2h-pyran rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 4h-pyran rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +2h-pyran-2-one rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +4h-pyran-4-one rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,2-dioxin rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,3-dioxin rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of pyridine rings | 1.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +pyridazine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of pyrimidine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of pyrazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of piperazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,3,5-triazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,2,4-triazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,2,3-triazine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +4h-1,2-oxazine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 2h-1,3-oxazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +6h-1,3-oxazine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 6h-1,2-oxazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,4-oxazine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 2h-1,2-oxazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 4h-1,4-oxazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,2,5-oxathiazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,2,4-oxadiazine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,3,5-oxadiazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of morpholine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +azepine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +oxepin rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of thiepin rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +4h-1,2-diazepine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +indene rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +2h-indene rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +benzofuran rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +isobenzofuran rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +benzo-b-thiophene rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of benzo-c-thiophene rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +indole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 3h-indole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1h-indole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +cyclopenta-b-pyridine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +indazole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of benzisoxazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of benzoxazole rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +2,1-benzisoxazole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +naphthalene rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +octahydronaphthalene rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 2h-1-benzopyran rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +4h-1-benzopyran-4-one rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of quinoline rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of isoquinoline rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of cinnoline rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +quinazoline rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,8-napthyhridine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,7-napththyridine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 1,5-napththridine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1,6-napthyridine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +2h-1,3-benzoxazine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +1h-2,3-benzoxazine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +2h-1,2-benzoxazine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +4h-1,3-benzoxazine rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of anthracene rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +phenanthrene rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +phenalene rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of fluorene rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +carbazole rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +xanthene rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of acridine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +norpinane rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +number of 7h-purine rings | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +steroid-ring-system rings count | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is cyclopropane ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is spiropentane ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is cyclobutane ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is cyclopentane ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain furan rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is thiophene ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain pyrrole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 3h-pyrrole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is pyrazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 2h-imidazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,2,4-triazole ring present | 1.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,2-dithiole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,3-dithiole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 3h-1,2-oxathiole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is isoxazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is oxazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is thiazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain isothiazole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,2,4-dioxazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,3,2-dioxazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,3-oxathiole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain benzene rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain cyclohexane rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 2h-pyran rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 4h-pyran rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,2-dioxin ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,3-dioxin ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain pyridine rin | 1.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain pyridazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is pyrimidine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain pyrazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain piperazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 4h-1,2-oxazine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 6h-1,2-oxazine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,4-oxazine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 4h-1,4-oxazine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,2,5-oxathiazine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,2,6-oxathiazine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is morpholine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain azepine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is oxepin ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is thiepin ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain indene rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 2h-indene rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is benzofuran ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is isobenzofuran ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is benzo-b-thiophene ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is benzo-c-thiophene ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain indole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 3h-indole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1h-indole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is indazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain benzisoxazole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain benzoxazole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is naphthalene ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is quinoline ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain isoquinoline rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain cinnoline rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain quinazoline rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1,8-napthyhridine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is 4h-3,1-benzoxazine ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain anthracene rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain phenanthrene rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain phenalene rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is fluorene ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is carbazole ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +is xanthene ring present | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain acridine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain norpinane rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain 7h-purine rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1 +total number of single bonds | 33.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of double bonds | 4.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +total number of triple bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +total number of quadruple bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of quintuple bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +total number of hextuple bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +total number of one and a half bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of two and a half bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +three and a half bonds count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of four and a half bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +five and a half bonds count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +total number of aromatic bonds | 11.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +total number of ionic bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of hydrogen bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +total number of three-center bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of dative one-electron bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of dative two-electron bonds | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +zero-order bonds count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of bonds | 48.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of rotable bonds | 2.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of valence electrons | 148.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +mass of a molecule | 0.1140 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +carbon atoms ratio | 0.4545 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +ratio of hydrogen atoms | 0.3409 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +ratio of nitrogen atoms | 0.0909 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +oxygen atoms ratio | 0.0455 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +total number of carbon atoms | 20.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of hydrogen atoms | 15.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of nitrogen atoms | 4.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +oxygen atoms count | 2.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +total number of atoms | 44.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +hydrogen bond acceptors count | 6.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +hydrogen bond donors count | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1st principal moments ratio | 0.0098 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +second PMI | 0.0070 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +third principal moments ratio | 0.0084 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +the geometric deviation of a TRISO particle from a perfect sphere | 0.3951 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +eccentricity of a molecule | 0.9625 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +first normalized principal moments ratio | 0.2712 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +second normalized principal moments ratio | 0.8318 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +radius of gyration of a molecule | 4.2274 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +spherocity index | 0.2188 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +unique canonical carbon rankings | 18.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of unique environments for hydrogen | 11.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +unique canonical nitrogen rankings | 4.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of unique environments for oxygen | 2.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +unique canonical phosphorus rankings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of unique environments for sulfur | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of unique environments for fluorine | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of unique environments for chlorine | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +unique canonical bromine rankings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +unique canonical iodine rankings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +carboxyl group count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +carbonyl group count | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +ether group count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of alkanol groups | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of HSR groups | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +halogen group count | 3.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of amine groups | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +amide group count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +ketone group count | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is carboxyl group present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is carbonyl group present | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is ether group present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain alkanol group | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain thiol group | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain halogen group | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is amine group present | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is amide group present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is ketone group present | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of cyclopropane rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +spiropentane rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +cyclobutane rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +cyclopentane rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +furan rings count | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of thiophene rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of pyrrole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +2h-pyrrole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +3h-pyrrole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of pyrazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 2h-imidazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,2,3-triazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,2,4-triazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1,2-dithiole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,3-dithiole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +3h-1,2-oxathiole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of isoxazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +oxazole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +thiazole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of isothiazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1,2,4-oxadiazole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1,2,4-dioxazole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1,3,2-dioxazole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,3,4-dioxazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,3-oxathiole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of benzene rings | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +cyclohexane rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 2h-pyran rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 4h-pyran rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 2h-pyran-2-one rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 4h-pyran-4-one rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,2-dioxin rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,3-dioxin rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +pyridine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +pyridazine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of pyrimidine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of pyrazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of piperazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,3,5-triazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1,2,4-triazine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1,2,3-triazine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 4h-1,2-oxazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 2h-1,3-oxazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 6h-1,3-oxazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +6h-1,2-oxazine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1,4-oxazine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 2h-1,2-oxazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 4h-1,4-oxazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1,2,6-oxathiazine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1,2,4-oxadiazine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of morpholine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of azepine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +oxepin rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +thiepin rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 4h-1,2-diazepine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +indene rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 2h-indene rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of benzofuran rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +isobenzofuran rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of benzo-b-thiophene rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +benzo-c-thiophene rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +indole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +3h-indole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1h-indole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +cyclopenta-b-pyridine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of indazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +benzisoxazole rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of benzoxazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 2,1-benzisoxazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +naphthalene rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of octahydronaphthalene rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 2h-1-benzopyran rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +quinoline rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +isoquinoline rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +cinnoline rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +quinazoline rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,8-napthyhridine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,7-napththyridine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1,5-napththridine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +1,6-napthyridine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +2h-1,3-benzoxazine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +2h-1,4-benzoxazine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of anthracene rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of phenanthrene rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of phenalene rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of fluorene rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of carbazole rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +xanthene rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of acridine rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of norpinane rings | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +7h-purine rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +steroid-ring-system rings count | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is cyclopropane ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is spiropentane ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain cyclobutane rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is cyclopentane ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is furan ring present | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain thiophene rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain pyrrole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 3h-pyrrole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is pyrazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 2h-imidazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,2,4-triazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,2-dithiole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,3-dithiole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain isoxazole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is oxazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain thiazole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is isothiazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,3,2-dioxazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,3,4-dioxazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,3-oxathiole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is benzene ring present | 1.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is cyclohexane ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 2h-pyran ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 4h-pyran ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is pyridine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain pyridazine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain pyrimidine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain pyrazine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is piperazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,3,5-triazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,2,3-triazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 2h-1,2-oxazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain morpholine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is azepine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is oxepin ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is thiepin ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain indene rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 2h-indene rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain benzofuran rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is isobenzofuran ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is benzo-b-thiophene ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is benzo-c-thiophene ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain indole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 3h-indole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1h-indole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is indazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain benzisoxazole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain benzoxazole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is naphthalene ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is quinoline ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain isoquinoline rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain cinnoline rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain quinazoline rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,7-napththyridine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1,6-napthyridine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is anthracene ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain phenanthrene rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is phenalene ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is fluorene ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is carbazole ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain xanthene rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +is acridine ring present | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain norpinane rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain 7h-purine rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)N1NC(C(F)(F)F)=NC1=N2 +number of single bonds | 15.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +double bonds count | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +triple bonds count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +quadruple bonds count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of quintuple bonds | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of hextuple bonds | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of one and a half bonds | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +two and a half bonds count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of three and a half bonds | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +four and a half bonds count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of five and a half bonds | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of aromatic bonds | 11.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +ionic bonds count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +hydrogen bonds count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of three-center bonds | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of dative one-electron bonds | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of dative two-electron bonds | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of zero-order bonds | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of bonds | 27.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of rotable bonds | 4.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of valence electrons | 76.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +molecular mass | 0.0611 | Cc1ccc(O)c(N=Cc2cccs2)c1 +ratio of carbon atoms | 0.4615 | Cc1ccc(O)c(N=Cc2cccs2)c1 +percent of hydrogen atoms | 0.4231 | Cc1ccc(O)c(N=Cc2cccs2)c1 +percent of nitrogen atoms | 0.0385 | Cc1ccc(O)c(N=Cc2cccs2)c1 +percent of oxygen atoms | 0.0385 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of carbon atoms | 12.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of hydrogen atoms | 11.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of nitrogen atoms | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +oxygen atoms count | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +atoms count | 26.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of hydrogen bond acceptors | 3.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +hydrogen bond donors count | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1st principal moments ratio | 0.0019 | Cc1ccc(O)c(N=Cc2cccs2)c1 +second PMI | 0.0027 | Cc1ccc(O)c(N=Cc2cccs2)c1 +2nd principal moments ratio (PMI) | 0.0029 | Cc1ccc(O)c(N=Cc2cccs2)c1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.5708 | Cc1ccc(O)c(N=Cc2cccs2)c1 +eccentricity of a molecule | 0.9884 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1st normalized principal moments ratio | 0.1519 | Cc1ccc(O)c(N=Cc2cccs2)c1 +second NPR | 0.9140 | Cc1ccc(O)c(N=Cc2cccs2)c1 +root-mean-square distance of the atoms from its center of mass | 3.3591 | Cc1ccc(O)c(N=Cc2cccs2)c1 +spherocity index of a molecule | 0.0934 | Cc1ccc(O)c(N=Cc2cccs2)c1 +unique canonical carbon rankings | 12.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of unique environments for hydrogen | 9.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +unique canonical nitrogen rankings | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of unique environments for oxygen | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of unique environments for phosphorus | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +unique canonical sulfur rankings | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +unique canonical fluorine rankings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +unique canonical chlorine rankings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of unique environments for bromine | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +unique canonical iodine rankings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of CHO2 groups | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of carbonyl groups | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of C4H10O groups | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of alkanol groups | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +thiol group count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of halogen groups | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of amine groups | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +amide group count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of ketone groups | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain carboxyl group | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain carbonyl group | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain ether group | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain alkanol group | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is thiol group present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is halogen group present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain amine group | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is amide group present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is ketone group present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +cyclopropane rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +spiropentane rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of cyclobutane rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +cyclopentane rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +furan rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +thiophene rings count | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of pyrrole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 2h-pyrrole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +3h-pyrrole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +pyrazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +2h-imidazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,2,3-triazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,2,4-triazole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,2-dithiole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,3-dithiole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +isoxazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of oxazole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +thiazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of isothiazole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,2,3-oxadiazole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,2,4-oxadiazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,2,4-dioxazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,3,2-dioxazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,3-oxathiole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of benzene rings | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +cyclohexane rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +2h-pyran rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +4h-pyran rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +4h-pyran-4-one rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,2-dioxin rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,3-dioxin rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of pyridine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +pyridazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of pyrimidine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +pyrazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of piperazine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,3,5-triazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,2,4-triazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,2,3-triazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +4h-1,2-oxazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +6h-1,2-oxazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,4-oxazine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +2h-1,2-oxazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +4h-1,4-oxazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,2,6-oxathiazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,3,5-oxadiazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +morpholine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +azepine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of oxepin rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +thiepin rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of indene rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 2h-indene rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +benzofuran rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +isobenzofuran rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +benzo-b-thiophene rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +benzo-c-thiophene rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +indole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 3h-indole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1h-indole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +indazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of benzisoxazole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of benzoxazole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +naphthalene rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +octahydronaphthalene rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +2h-1-benzopyran rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +quinoline rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of isoquinoline rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +cinnoline rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of quinazoline rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,7-napththyridine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,5-napththridine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +2h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of anthracene rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +phenanthrene rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +phenalene rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +fluorene rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +carbazole rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +xanthene rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +acridine rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of norpinane rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +number of 7h-purine rings | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +steroid-ring-system rings count | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain cyclopropane rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain spiropentane rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is cyclobutane ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is cyclopentane ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is furan ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is thiophene ring present | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is pyrrole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 2h-pyrrole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is pyrazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 2h-imidazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,2,3-triazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,2,4-triazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,2-dithiole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,3-dithiole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain isoxazole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain oxazole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is thiazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is isothiazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,3-oxathiole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is benzene ring present | 1.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 2h-pyran ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,2-dioxin ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is pyridine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain pyridazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is pyrimidine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain piperazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,2,4-triazine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,2,3-triazine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,4-oxazine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain morpholine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain azepine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is oxepin ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is thiepin ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is indene ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is benzofuran ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain indole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1h-indole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is indazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is benzisoxazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is benzoxazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is naphthalene ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is octahydronaphthalene ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain quinoline rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is isoquinoline ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain cinnoline rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is quinazoline ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,7-napththyridine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 1,5-napththridine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is anthracene ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is phenanthrene ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain phenalene rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is fluorene ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain carbazole rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is xanthene ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is acridine ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +is norpinane ring present | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccc(O)c(N=Cc2cccs2)c1 +total number of single bonds | 40.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +double bonds count | 5.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +total number of triple bonds | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of quadruple bonds | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of quintuple bonds | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +total number of hextuple bonds | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +total number of one and a half bonds | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of two and a half bonds | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +total number of three and a half bonds | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of four and a half bonds | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +five and a half bonds count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +aromatic bonds count | 38.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +total number of ionic bonds | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +hydrogen bonds count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +three-center bonds count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of dative one-electron bonds | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of dative two-electron bonds | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +zero-order bonds count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of bonds | 83.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of rotable bonds | 12.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +total number of valence electrons | 258.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +mass of a molecule | 0.2134 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +percent of carbon atoms | 0.4416 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +hydrogen atoms ratio | 0.3377 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +nitrogen atoms ratio | 0.0909 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +oxygen atoms ratio | 0.0909 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +total number of carbon atoms | 34.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +total number of hydrogen atoms | 26.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +nitrogen atoms count | 7.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +total number of oxygen atoms | 7.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +atoms count | 77.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +total number of hydrogen bond acceptors | 11.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +hydrogen bond donors count | 4.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +first principal moments ratio | 0.0267 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +second principal moments ratio (PMI) | 0.0394 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +third PMI | 0.0397 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.5341 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +eccentricity of a molecule | 0.9878 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1st normalized principal moments ratio | 0.1556 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +second normalized principal moments ratio | 0.9837 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +RMS distance of the molecule's atoms from its center of mass | 6.8114 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +spherocity index of a molecule | 0.1807 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of unique environments for carbon | 30.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +unique canonical hydrogen rankings | 18.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of unique environments for nitrogen | 7.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +unique canonical oxygen rankings | 5.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +unique canonical phosphorus rankings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +unique canonical sulfur rankings | 2.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of unique environments for fluorine | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of unique environments for chlorine | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +unique canonical bromine rankings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of unique environments for iodine | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of carboxyl groups | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of carbonyl groups | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of ether groups | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +alkanol group count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +thiol group count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +halogen group count | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +amine group count | 3.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of amide groups | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +ketone group count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is carboxyl group present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is carbonyl group present | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is ether group present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain alkanol group | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is thiol group present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is halogen group present | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain amine group | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is amide group present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is ketone group present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +cyclopropane rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +spiropentane rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of cyclobutane rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +cyclopentane rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +furan rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of thiophene rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +pyrrole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +2h-pyrrole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +3h-pyrrole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of pyrazole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +2h-imidazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,2,3-triazole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,2,4-triazole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,2-dithiole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,3-dithiole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of isoxazole rings | 2.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +oxazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +thiazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +isothiazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,2,4-dioxazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,3,4-dioxazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,3-oxathiole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +benzene rings count | 4.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of cyclohexane rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 2h-pyran rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +4h-pyran rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +4h-pyran-4-one rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,2-dioxin rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,3-dioxin rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +pyridine rings count | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of pyridazine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +pyrimidine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of pyrazine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +piperazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,3,5-triazine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,2,4-triazine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,2,3-triazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +4h-1,2-oxazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +6h-1,2-oxazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,4-oxazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 2h-1,2-oxazine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,2,6-oxathiazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,2,4-oxadiazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,3,5-oxadiazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +morpholine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +azepine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +oxepin rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +thiepin rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +4h-1,2-diazepine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of indene rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 2h-indene rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +benzofuran rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of isobenzofuran rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +benzo-b-thiophene rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of benzo-c-thiophene rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +indole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 3h-indole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1h-indole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of indazole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +benzisoxazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of benzoxazole rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +2,1-benzisoxazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +naphthalene rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +octahydronaphthalene rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +2h-1-benzopyran rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of quinoline rings | 2.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of isoquinoline rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of cinnoline rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of quinazoline rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1,7-napththyridine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,5-napththridine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +1,6-napthyridine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +2h-1,3-benzoxazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of anthracene rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +phenanthrene rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +phenalene rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of fluorene rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +carbazole rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of xanthene rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +acridine rings count | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +norpinane rings count | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of 7h-purine rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +number of steroid-ring-system rings | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain cyclopropane rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain spiropentane rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain cyclobutane rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is cyclopentane ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is furan ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is thiophene ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is pyrrole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 2h-pyrrole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 3h-pyrrole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is pyrazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 2h-imidazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 1,2,4-triazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain isoxazole rin | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is oxazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is thiazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is isothiazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is benzene ring present | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 2h-pyran rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain pyridine rin | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain pyridazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is pyrimidine ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain pyrazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain piperazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 1,3,5-triazine ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 1,2,4-triazine ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain morpholine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain azepine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain oxepin rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is thiepin ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is indene ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain benzofuran rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is benzo-b-thiophene ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is benzo-c-thiophene ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is indole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 3h-indole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is indazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is benzisoxazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain benzoxazole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is naphthalene ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is octahydronaphthalene ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain quinoline rin | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is isoquinoline ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is cinnoline ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain quinazoline rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 1,5-napththridine ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is anthracene ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is phenalene ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain fluorene rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is carbazole ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +is xanthene ring present | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain acridine rin | 1.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain norpinane rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 +total number of single bonds | 51.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +total number of double bonds | 4.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +triple bonds count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +total number of quadruple bonds | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +total number of quintuple bonds | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +hextuple bonds count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +one and a half bonds count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +total number of two and a half bonds | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +total number of three and a half bonds | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of four and a half bonds | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +total number of five and a half bonds | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +aromatic bonds count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +ionic bonds count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of hydrogen bonds | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of three-center bonds | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of dative one-electron bonds | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +dative two-electron bonds count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +total number of zero-order bonds | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +bonds count | 55.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of rotable bonds | 17.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +valence electrons count | 132.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +molecular weight | 0.0912 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +percent of carbon atoms | 0.3571 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +hydrogen atoms ratio | 0.5893 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +percent of nitrogen atoms | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +ratio of oxygen atoms | 0.0536 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of carbon atoms | 20.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +hydrogen atoms count | 33.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +total number of nitrogen atoms | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of oxygen atoms | 3.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +atoms count | 56.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of hydrogen bond acceptors | 3.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +total number of hydrogen bond donors | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1st principal moments ratio | 0.0130 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +second principal moments ratio (PMI) | 0.0083 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +2nd principal moments ratio (PMI) | 0.0109 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +asphericity of a molecule | 0.7815 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +eccentricity | 0.9609 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1st normalized principal moments ratio | 0.2768 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +second normalized principal moments ratio | 0.7585 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +root-mean-square distance of the atoms from its center of mass | 5.2874 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +spherocity index of a molecule | 0.0893 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +unique canonical carbon rankings | 20.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +unique canonical hydrogen rankings | 18.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +unique canonical nitrogen rankings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of unique environments for oxygen | 3.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +unique canonical phosphorus rankings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of unique environments for sulfur | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +unique canonical fluorine rankings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of unique environments for chlorine | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of unique environments for bromine | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +unique canonical iodine rankings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of carboxyl groups | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of carbonyl groups | 2.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +ether group count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +alkanol group count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of thiol groups | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of halogen groups | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of amine groups | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +amide group count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +ketone group count | 1.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is carboxyl group present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain carbonyl group | 1.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is ether group present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain alkanol group | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain thiol group | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain halogen group | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain amine group | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain amide group | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is ketone group present | 1.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +cyclopropane rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +spiropentane rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +cyclobutane rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +cyclopentane rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +furan rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of thiophene rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +pyrrole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +2h-pyrrole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +3h-pyrrole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +pyrazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 2h-imidazole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,2,3-triazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,2,4-triazole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,2-dithiole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,3-dithiole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +3h-1,2-oxathiole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of isoxazole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +oxazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +thiazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +isothiazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,2,3-oxadiazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,2,4-oxadiazole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,2,5-oxadiazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,3,4-oxadiazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,2,3,4-oxatriazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +3h-1,2,3-dioxazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,2,4-dioxazole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,3,2-dioxazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,3,4-dioxazole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +5h-1,2,5-oxathiazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,3-oxathiole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +benzene rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +cyclohexane rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 2h-pyran rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +4h-pyran rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 2h-pyran-2-one rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +4h-pyran-4-one rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,2-dioxin rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,3-dioxin rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of pyridine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of pyridazine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +pyrimidine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +pyrazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +piperazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,3,5-triazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,2,4-triazine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,2,3-triazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 4h-1,2-oxazine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +2h-1,3-oxazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 6h-1,3-oxazine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 6h-1,2-oxazine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,4-oxazine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +2h-1,2-oxazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +4h-1,4-oxazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,2,5-oxathiazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,2,6-oxathiazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,2,4-oxadiazine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,3,5-oxadiazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +morpholine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +azepine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +oxepin rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +thiepin rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 4h-1,2-diazepine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of indene rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 2h-indene rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of benzofuran rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of isobenzofuran rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of benzo-b-thiophene rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +benzo-c-thiophene rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +indole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +3h-indole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1h-indole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +cyclopenta-b-pyridine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of indazole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +benzisoxazole rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of benzoxazole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 2,1-benzisoxazole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +naphthalene rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +octahydronaphthalene rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +2h-1-benzopyran rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +2h-1-benzopyran-2-one rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +4h-1-benzopyran-4-one rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +quinoline rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +isoquinoline rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of cinnoline rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of quinazoline rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,8-napthyhridine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,7-napththyridine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 1,5-napththridine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1,6-napthyridine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 2h-1,3-benzoxazine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +2h-1,4-benzoxazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +1h-2,3-benzoxazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +4h-3,1-benzoxazine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 2h-1,2-benzoxazine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of 4h-1,3-benzoxazine rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of anthracene rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of phenanthrene rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of phenalene rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of fluorene rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of carbazole rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +xanthene rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +acridine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of norpinane rings | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +7h-purine rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +steroid-ring-system rings count | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain cyclopropane rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain spiropentane rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain cyclobutane rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain cyclopentane rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain furan rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain thiophene rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain pyrrole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-pyrrole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 3h-pyrrole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain pyrazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-imidazole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,2-dithiole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,3-dithiole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 3h-1,2-oxathiole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is isoxazole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain oxazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain thiazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is isothiazole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,2,3-oxadiazole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,2,4-oxadiazole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,2,4-dioxazole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,3-oxathiole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain benzene rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is cyclohexane ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-pyran ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 4h-pyran rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-pyran-2-one ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 4h-pyran-4-one ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,2-dioxin ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,3-dioxin rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is pyridine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is pyridazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain pyrimidine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain pyrazine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain piperazine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,3,5-triazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,2,3-triazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 4h-1,2-oxazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-1,3-oxazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 6h-1,3-oxazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,4-oxazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-1,2-oxazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 4h-1,4-oxazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,2,6-oxathiazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,2,4-oxadiazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,3,5-oxadiazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is morpholine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain azepine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain oxepin rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is thiepin ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is indene ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-indene ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain benzofuran rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain isobenzofuran rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is benzo-b-thiophene ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is benzo-c-thiophene ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is indole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 3h-indole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1h-indole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is cyclopenta-b-pyridine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is indazole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain benzisoxazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is benzoxazole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain naphthalene rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain octahydronaphthalene rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-1-benzopyran ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain quinoline rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain isoquinoline rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is cinnoline ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain quinazoline rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 1,5-napththridine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-1,3-benzoxazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-1,4-benzoxazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 4h-3,1-benzoxazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is 2h-1,2-benzoxazine ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain anthracene rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain phenanthrene rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain phenalene rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is fluorene ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is carbazole ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain xanthene rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain acridine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain norpinane rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +does the molecule contain 7h-purine rin | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +is steroid-ring-system ring present | 0.0000 | CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-] +number of single bonds | 17.0000 | O=COCC1CC=CC1 +total number of double bonds | 2.0000 | O=COCC1CC=CC1 +number of triple bonds | 0.0000 | O=COCC1CC=CC1 +quadruple bonds count | 0.0000 | O=COCC1CC=CC1 +number of quintuple bonds | 0.0000 | O=COCC1CC=CC1 +hextuple bonds count | 0.0000 | O=COCC1CC=CC1 +total number of one and a half bonds | 0.0000 | O=COCC1CC=CC1 +two and a half bonds count | 0.0000 | O=COCC1CC=CC1 +number of three and a half bonds | 0.0000 | O=COCC1CC=CC1 +total number of four and a half bonds | 0.0000 | O=COCC1CC=CC1 +number of five and a half bonds | 0.0000 | O=COCC1CC=CC1 +total number of aromatic bonds | 0.0000 | O=COCC1CC=CC1 +number of ionic bonds | 0.0000 | O=COCC1CC=CC1 +hydrogen bonds count | 0.0000 | O=COCC1CC=CC1 +total number of three-center bonds | 0.0000 | O=COCC1CC=CC1 +total number of dative one-electron bonds | 0.0000 | O=COCC1CC=CC1 +total number of dative two-electron bonds | 0.0000 | O=COCC1CC=CC1 +total number of zero-order bonds | 0.0000 | O=COCC1CC=CC1 +total number of bonds | 19.0000 | O=COCC1CC=CC1 +rotable bonds count | 2.0000 | O=COCC1CC=CC1 +number of valence electrons | 50.0000 | O=COCC1CC=CC1 +molecular mass | 0.0347 | O=COCC1CC=CC1 +carbon atoms ratio | 0.3684 | O=COCC1CC=CC1 +hydrogen atoms ratio | 0.5263 | O=COCC1CC=CC1 +percent of nitrogen atoms | 0.0000 | O=COCC1CC=CC1 +percent of oxygen atoms | 0.1053 | O=COCC1CC=CC1 +carbon atoms count | 7.0000 | O=COCC1CC=CC1 +total number of hydrogen atoms | 10.0000 | O=COCC1CC=CC1 +nitrogen atoms count | 0.0000 | O=COCC1CC=CC1 +total number of oxygen atoms | 2.0000 | O=COCC1CC=CC1 +atoms count | 19.0000 | O=COCC1CC=CC1 +number of hydrogen bond acceptors | 2.0000 | O=COCC1CC=CC1 +number of hydrogen bond donors | 0.0000 | O=COCC1CC=CC1 +1st principal moments ratio | 0.0005 | O=COCC1CC=CC1 +second PMI | 0.0008 | O=COCC1CC=CC1 +third principal moments ratio | 0.0009 | O=COCC1CC=CC1 +the deviation of a surface or object from a perfect sphere | 0.6376 | O=COCC1CC=CC1 +eccentricity of a molecule | 0.9901 | O=COCC1CC=CC1 +first NPR | 0.1402 | O=COCC1CC=CC1 +2nd normalized principal moments ratio | 0.9125 | O=COCC1CC=CC1 +root-mean-square distance of the atoms from its center of mass | 2.4059 | O=COCC1CC=CC1 +spherocity index | 0.1965 | O=COCC1CC=CC1 +unique canonical carbon rankings | 5.0000 | O=COCC1CC=CC1 +number of unique environments for hydrogen | 5.0000 | O=COCC1CC=CC1 +unique canonical nitrogen rankings | 0.0000 | O=COCC1CC=CC1 +unique canonical oxygen rankings | 2.0000 | O=COCC1CC=CC1 +number of unique environments for phosphorus | 0.0000 | O=COCC1CC=CC1 +unique canonical sulfur rankings | 0.0000 | O=COCC1CC=CC1 +number of unique environments for fluorine | 0.0000 | O=COCC1CC=CC1 +unique canonical chlorine rankings | 0.0000 | O=COCC1CC=CC1 +unique canonical bromine rankings | 0.0000 | O=COCC1CC=CC1 +number of unique environments for iodine | 0.0000 | O=COCC1CC=CC1 +carboxyl group count | 0.0000 | O=COCC1CC=CC1 +carbonyl group count | 1.0000 | O=COCC1CC=CC1 +number of C4H10O groups | 1.0000 | O=COCC1CC=CC1 +alkanol group count | 0.0000 | O=COCC1CC=CC1 +number of thiol groups | 0.0000 | O=COCC1CC=CC1 +number of halogen groups | 0.0000 | O=COCC1CC=CC1 +amine group count | 0.0000 | O=COCC1CC=CC1 +amide group count | 0.0000 | O=COCC1CC=CC1 +ketone group count | 0.0000 | O=COCC1CC=CC1 +does the molecule contain carboxyl group | 0.0000 | O=COCC1CC=CC1 +does the molecule contain carbonyl group | 1.0000 | O=COCC1CC=CC1 +is ether group present | 1.0000 | O=COCC1CC=CC1 +is alkanol group present | 0.0000 | O=COCC1CC=CC1 +is thiol group present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain halogen group | 0.0000 | O=COCC1CC=CC1 +is amine group present | 0.0000 | O=COCC1CC=CC1 +is amide group present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain ketone group | 0.0000 | O=COCC1CC=CC1 +number of cyclopropane rings | 0.0000 | O=COCC1CC=CC1 +spiropentane rings count | 0.0000 | O=COCC1CC=CC1 +number of cyclobutane rings | 0.0000 | O=COCC1CC=CC1 +number of cyclopentane rings | 0.0000 | O=COCC1CC=CC1 +number of furan rings | 0.0000 | O=COCC1CC=CC1 +number of thiophene rings | 0.0000 | O=COCC1CC=CC1 +number of pyrrole rings | 0.0000 | O=COCC1CC=CC1 +2h-pyrrole rings count | 0.0000 | O=COCC1CC=CC1 +number of 3h-pyrrole rings | 0.0000 | O=COCC1CC=CC1 +number of pyrazole rings | 0.0000 | O=COCC1CC=CC1 +number of 2h-imidazole rings | 0.0000 | O=COCC1CC=CC1 +number of 1,2,3-triazole rings | 0.0000 | O=COCC1CC=CC1 +number of 1,2,4-triazole rings | 0.0000 | O=COCC1CC=CC1 +number of 1,2-dithiole rings | 0.0000 | O=COCC1CC=CC1 +1,3-dithiole rings count | 0.0000 | O=COCC1CC=CC1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=COCC1CC=CC1 +number of isoxazole rings | 0.0000 | O=COCC1CC=CC1 +number of oxazole rings | 0.0000 | O=COCC1CC=CC1 +thiazole rings count | 0.0000 | O=COCC1CC=CC1 +number of isothiazole rings | 0.0000 | O=COCC1CC=CC1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=COCC1CC=CC1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=COCC1CC=CC1 +1,2,5-oxadiazole rings count | 0.0000 | O=COCC1CC=CC1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=COCC1CC=CC1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=COCC1CC=CC1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=COCC1CC=CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=COCC1CC=CC1 +number of 1,2,4-dioxazole rings | 0.0000 | O=COCC1CC=CC1 +number of 1,3,2-dioxazole rings | 0.0000 | O=COCC1CC=CC1 +number of 1,3,4-dioxazole rings | 0.0000 | O=COCC1CC=CC1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=COCC1CC=CC1 +number of 1,3-oxathiole rings | 0.0000 | O=COCC1CC=CC1 +number of benzene rings | 0.0000 | O=COCC1CC=CC1 +cyclohexane rings count | 0.0000 | O=COCC1CC=CC1 +2h-pyran rings count | 0.0000 | O=COCC1CC=CC1 +4h-pyran rings count | 0.0000 | O=COCC1CC=CC1 +number of 2h-pyran-2-one rings | 0.0000 | O=COCC1CC=CC1 +number of 4h-pyran-4-one rings | 0.0000 | O=COCC1CC=CC1 +1,2-dioxin rings count | 0.0000 | O=COCC1CC=CC1 +number of 1,3-dioxin rings | 0.0000 | O=COCC1CC=CC1 +number of pyridine rings | 0.0000 | O=COCC1CC=CC1 +pyridazine rings count | 0.0000 | O=COCC1CC=CC1 +number of pyrimidine rings | 0.0000 | O=COCC1CC=CC1 +pyrazine rings count | 0.0000 | O=COCC1CC=CC1 +piperazine rings count | 0.0000 | O=COCC1CC=CC1 +number of 1,3,5-triazine rings | 0.0000 | O=COCC1CC=CC1 +number of 1,2,4-triazine rings | 0.0000 | O=COCC1CC=CC1 +number of 1,2,3-triazine rings | 0.0000 | O=COCC1CC=CC1 +number of 4h-1,2-oxazine rings | 0.0000 | O=COCC1CC=CC1 +2h-1,3-oxazine rings count | 0.0000 | O=COCC1CC=CC1 +number of 6h-1,3-oxazine rings | 0.0000 | O=COCC1CC=CC1 +6h-1,2-oxazine rings count | 0.0000 | O=COCC1CC=CC1 +1,4-oxazine rings count | 0.0000 | O=COCC1CC=CC1 +2h-1,2-oxazine rings count | 0.0000 | O=COCC1CC=CC1 +number of 4h-1,4-oxazine rings | 0.0000 | O=COCC1CC=CC1 +1,2,5-oxathiazine rings count | 0.0000 | O=COCC1CC=CC1 +1,2,6-oxathiazine rings count | 0.0000 | O=COCC1CC=CC1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=COCC1CC=CC1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=COCC1CC=CC1 +morpholine rings count | 0.0000 | O=COCC1CC=CC1 +number of azepine rings | 0.0000 | O=COCC1CC=CC1 +oxepin rings count | 0.0000 | O=COCC1CC=CC1 +number of thiepin rings | 0.0000 | O=COCC1CC=CC1 +4h-1,2-diazepine rings count | 0.0000 | O=COCC1CC=CC1 +indene rings count | 0.0000 | O=COCC1CC=CC1 +number of 2h-indene rings | 0.0000 | O=COCC1CC=CC1 +number of benzofuran rings | 0.0000 | O=COCC1CC=CC1 +isobenzofuran rings count | 0.0000 | O=COCC1CC=CC1 +benzo-b-thiophene rings count | 0.0000 | O=COCC1CC=CC1 +benzo-c-thiophene rings count | 0.0000 | O=COCC1CC=CC1 +indole rings count | 0.0000 | O=COCC1CC=CC1 +number of 3h-indole rings | 0.0000 | O=COCC1CC=CC1 +number of 1h-indole rings | 0.0000 | O=COCC1CC=CC1 +cyclopenta-b-pyridine rings count | 0.0000 | O=COCC1CC=CC1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=COCC1CC=CC1 +number of indazole rings | 0.0000 | O=COCC1CC=CC1 +benzisoxazole rings count | 0.0000 | O=COCC1CC=CC1 +benzoxazole rings count | 0.0000 | O=COCC1CC=CC1 +2,1-benzisoxazole rings count | 0.0000 | O=COCC1CC=CC1 +number of naphthalene rings | 0.0000 | O=COCC1CC=CC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=COCC1CC=CC1 +number of octahydronaphthalene rings | 0.0000 | O=COCC1CC=CC1 +number of 2h-1-benzopyran rings | 0.0000 | O=COCC1CC=CC1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=COCC1CC=CC1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=COCC1CC=CC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=COCC1CC=CC1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=COCC1CC=CC1 +number of quinoline rings | 0.0000 | O=COCC1CC=CC1 +number of isoquinoline rings | 0.0000 | O=COCC1CC=CC1 +number of cinnoline rings | 0.0000 | O=COCC1CC=CC1 +number of quinazoline rings | 0.0000 | O=COCC1CC=CC1 +1,8-napthyhridine rings count | 0.0000 | O=COCC1CC=CC1 +number of 1,7-napththyridine rings | 0.0000 | O=COCC1CC=CC1 +1,5-napththridine rings count | 0.0000 | O=COCC1CC=CC1 +number of 1,6-napthyridine rings | 0.0000 | O=COCC1CC=CC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=COCC1CC=CC1 +2h-1,4-benzoxazine rings count | 0.0000 | O=COCC1CC=CC1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=COCC1CC=CC1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=COCC1CC=CC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=COCC1CC=CC1 +4h-1,3-benzoxazine rings count | 0.0000 | O=COCC1CC=CC1 +anthracene rings count | 0.0000 | O=COCC1CC=CC1 +phenanthrene rings count | 0.0000 | O=COCC1CC=CC1 +phenalene rings count | 0.0000 | O=COCC1CC=CC1 +number of fluorene rings | 0.0000 | O=COCC1CC=CC1 +number of carbazole rings | 0.0000 | O=COCC1CC=CC1 +xanthene rings count | 0.0000 | O=COCC1CC=CC1 +acridine rings count | 0.0000 | O=COCC1CC=CC1 +norpinane rings count | 0.0000 | O=COCC1CC=CC1 +7h-purine rings count | 0.0000 | O=COCC1CC=CC1 +steroid-ring-system rings count | 0.0000 | O=COCC1CC=CC1 +does the molecule contain cyclopropane rin | 0.0000 | O=COCC1CC=CC1 +is spiropentane ring present | 0.0000 | O=COCC1CC=CC1 +is cyclobutane ring present | 0.0000 | O=COCC1CC=CC1 +is cyclopentane ring present | 0.0000 | O=COCC1CC=CC1 +is furan ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain thiophene rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain pyrrole rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=COCC1CC=CC1 +is 3h-pyrrole ring present | 0.0000 | O=COCC1CC=CC1 +is pyrazole ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=COCC1CC=CC1 +is 1,3-dithiole ring present | 0.0000 | O=COCC1CC=CC1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain isoxazole rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain oxazole rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain thiazole rin | 0.0000 | O=COCC1CC=CC1 +is isothiazole ring present | 0.0000 | O=COCC1CC=CC1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=COCC1CC=CC1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=COCC1CC=CC1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=COCC1CC=CC1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=COCC1CC=CC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=COCC1CC=CC1 +is 1,3,4-dioxazole ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=COCC1CC=CC1 +is 1,3-oxathiole ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain benzene rin | 0.0000 | O=COCC1CC=CC1 +is cyclohexane ring present | 0.0000 | O=COCC1CC=CC1 +is 2h-pyran ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 4h-pyran rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=COCC1CC=CC1 +is 1,2-dioxin ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain pyridine rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain pyridazine rin | 0.0000 | O=COCC1CC=CC1 +is pyrimidine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain pyrazine rin | 0.0000 | O=COCC1CC=CC1 +is piperazine ring present | 0.0000 | O=COCC1CC=CC1 +is 1,3,5-triazine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=COCC1CC=CC1 +is 6h-1,3-oxazine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=COCC1CC=CC1 +is 2h-1,2-oxazine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=COCC1CC=CC1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=COCC1CC=CC1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain morpholine rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain azepine rin | 0.0000 | O=COCC1CC=CC1 +is oxepin ring present | 0.0000 | O=COCC1CC=CC1 +is thiepin ring present | 0.0000 | O=COCC1CC=CC1 +is 4h-1,2-diazepine ring present | 0.0000 | O=COCC1CC=CC1 +is indene ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 2h-indene rin | 0.0000 | O=COCC1CC=CC1 +is benzofuran ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain isobenzofuran rin | 0.0000 | O=COCC1CC=CC1 +is benzo-b-thiophene ring present | 0.0000 | O=COCC1CC=CC1 +is benzo-c-thiophene ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain indole rin | 0.0000 | O=COCC1CC=CC1 +is 3h-indole ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1h-indole rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=COCC1CC=CC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain indazole rin | 0.0000 | O=COCC1CC=CC1 +is benzisoxazole ring present | 0.0000 | O=COCC1CC=CC1 +is benzoxazole ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain naphthalene rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=COCC1CC=CC1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=COCC1CC=CC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=COCC1CC=CC1 +is quinoline ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain isoquinoline rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain cinnoline rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain quinazoline rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=COCC1CC=CC1 +is 1,7-napththyridine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=COCC1CC=CC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=COCC1CC=CC1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=COCC1CC=CC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=COCC1CC=CC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain anthracene rin | 0.0000 | O=COCC1CC=CC1 +is phenanthrene ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain phenalene rin | 0.0000 | O=COCC1CC=CC1 +is fluorene ring present | 0.0000 | O=COCC1CC=CC1 +is carbazole ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain xanthene rin | 0.0000 | O=COCC1CC=CC1 +is acridine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain norpinane rin | 0.0000 | O=COCC1CC=CC1 +is 7h-purine ring present | 0.0000 | O=COCC1CC=CC1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=COCC1CC=CC1 +total number of single bonds | 38.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +total number of double bonds | 3.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +triple bonds count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +total number of quadruple bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of quintuple bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +total number of hextuple bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +total number of one and a half bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of two and a half bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of three and a half bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +total number of four and a half bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +total number of five and a half bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of aromatic bonds | 6.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of ionic bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of hydrogen bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of three-center bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +total number of dative one-electron bonds | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +dative two-electron bonds count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +zero-order bonds count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +bonds count | 47.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of rotable bonds | 4.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of valence electrons | 126.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +molecular mass | 0.0961 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +carbon atoms ratio | 0.3556 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +percent of hydrogen atoms | 0.4889 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +percent of nitrogen atoms | 0.0444 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +oxygen atoms ratio | 0.0889 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +carbon atoms count | 16.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +total number of hydrogen atoms | 22.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +nitrogen atoms count | 2.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +oxygen atoms count | 4.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +total number of atoms | 45.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +hydrogen bond acceptors count | 4.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +hydrogen bond donors count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +1st principal moments ratio | 0.0081 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +second principal moments ratio (PMI) | 0.0032 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +2nd principal moments ratio (PMI) | 0.0044 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +the deviation of a surface or object from a perfect sphere | 0.4289 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +eccentricity | 0.9036 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +first normalized principal moments ratio | 0.4285 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +2nd normalized principal moments ratio | 0.7237 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +RMS distance of the molecule's atoms from its center of mass | 3.3671 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +spherocity index of a molecule | 0.3528 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +unique canonical carbon rankings | 12.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +unique canonical hydrogen rankings | 9.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of unique environments for nitrogen | 2.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of unique environments for oxygen | 3.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +unique canonical phosphorus rankings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of unique environments for sulfur | 1.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of unique environments for fluorine | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +unique canonical chlorine rankings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of unique environments for bromine | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of unique environments for iodine | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of carboxyl groups | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of carbonyl groups | 1.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of ether groups | 1.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of alkanol groups | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of HSR groups | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +halogen group count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +amine group count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +amide group count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +ketone group count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain carboxyl group | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain carbonyl group | 1.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain ether group | 1.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is alkanol group present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain thiol group | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is halogen group present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain amine group | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain amide group | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain ketone group | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +cyclopropane rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +spiropentane rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of cyclobutane rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +cyclopentane rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of furan rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +thiophene rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +pyrrole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 2h-pyrrole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 3h-pyrrole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +pyrazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 2h-imidazole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +1,2,3-triazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,2,4-triazole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +1,2-dithiole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,3-dithiole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +isoxazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +oxazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of thiazole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +isothiazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +1,2,4-dioxazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,3-oxathiole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +benzene rings count | 1.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of cyclohexane rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 2h-pyran rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +4h-pyran rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,2-dioxin rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +1,3-dioxin rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of pyridine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of pyridazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of pyrimidine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of pyrazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +piperazine rings count | 1.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +1,3,5-triazine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,2,4-triazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,2,3-triazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +4h-1,2-oxazine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +2h-1,3-oxazine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +6h-1,3-oxazine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,4-oxazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +2h-1,2-oxazine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +4h-1,4-oxazine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +1,2,4-oxadiazine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of morpholine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +azepine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of oxepin rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +thiepin rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of indene rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +2h-indene rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of benzofuran rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +isobenzofuran rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +benzo-b-thiophene rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of benzo-c-thiophene rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +indole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 3h-indole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +1h-indole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +indazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +benzisoxazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +benzoxazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +2,1-benzisoxazole rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +naphthalene rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of octahydronaphthalene rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +2h-1-benzopyran rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +quinoline rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of isoquinoline rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of cinnoline rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +quinazoline rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,7-napththyridine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,5-napththridine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +anthracene rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of phenanthrene rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +phenalene rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +fluorene rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of carbazole rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of xanthene rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +acridine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +number of norpinane rings | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +7h-purine rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +steroid-ring-system rings count | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain cyclopropane rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain spiropentane rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain cyclobutane rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain cyclopentane rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain furan rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is thiophene ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is pyrrole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 2h-pyrrole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 3h-pyrrole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is pyrazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 2h-imidazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2,3-triazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2,4-triazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2-dithiole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is isoxazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is oxazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain thiazole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is isothiazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain benzene rin | 1.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2-dioxin ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain pyridine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is pyridazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is pyrimidine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is pyrazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain piperazine rin | 1.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,3,5-triazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2,4-triazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2,3-triazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is morpholine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is azepine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain oxepin rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is thiepin ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain indene rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain benzofuran rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is isobenzofuran ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain indole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 3h-indole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1h-indole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain indazole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is benzisoxazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain benzoxazole rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain naphthalene rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is octahydronaphthalene ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is quinoline ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is isoquinoline ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is cinnoline ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain quinazoline rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain anthracene rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain phenalene rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain fluorene rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is carbazole ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain xanthene rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is acridine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +does the molecule contain norpinane rin | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is 7h-purine ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +is steroid-ring-system ring present | 0.0000 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 +total number of single bonds | 33.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +total number of double bonds | 2.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +total number of triple bonds | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +total number of quadruple bonds | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +quintuple bonds count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +hextuple bonds count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +one and a half bonds count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +two and a half bonds count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +three and a half bonds count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +four and a half bonds count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of five and a half bonds | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +aromatic bonds count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +ionic bonds count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of hydrogen bonds | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +total number of three-center bonds | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of dative one-electron bonds | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +dative two-electron bonds count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of zero-order bonds | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +bonds count | 35.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +total number of rotable bonds | 9.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of valence electrons | 94.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +molecular weight | 0.0654 | CCC(C)C(C)(COC(=N)O)COC(=N)O +carbon atoms ratio | 0.2778 | CCC(C)C(C)(COC(=N)O)COC(=N)O +ratio of hydrogen atoms | 0.5556 | CCC(C)C(C)(COC(=N)O)COC(=N)O +percent of nitrogen atoms | 0.0556 | CCC(C)C(C)(COC(=N)O)COC(=N)O +percent of oxygen atoms | 0.1111 | CCC(C)C(C)(COC(=N)O)COC(=N)O +total number of carbon atoms | 10.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +hydrogen atoms count | 20.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of nitrogen atoms | 2.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +total number of oxygen atoms | 4.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of atoms | 36.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +hydrogen bond acceptors count | 6.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +total number of hydrogen bond donors | 4.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +first principal moments ratio | 0.0051 | CCC(C)C(C)(COC(=N)O)COC(=N)O +second principal moments ratio (PMI) | 0.0016 | CCC(C)C(C)(COC(=N)O)COC(=N)O +third PMI | 0.0025 | CCC(C)C(C)(COC(=N)O)COC(=N)O +the deviation of a surface or object from a perfect sphere | 0.1664 | CCC(C)C(C)(COC(=N)O)COC(=N)O +eccentricity | 0.8830 | CCC(C)C(C)(COC(=N)O)COC(=N)O +first normalized principal moments ratio | 0.4695 | CCC(C)C(C)(COC(=N)O)COC(=N)O +second normalized principal moments ratio | 0.6493 | CCC(C)C(C)(COC(=N)O)COC(=N)O +radius of gyration of a molecule | 3.0444 | CCC(C)C(C)(COC(=N)O)COC(=N)O +closeness to a perfect sphere | 0.2866 | CCC(C)C(C)(COC(=N)O)COC(=N)O +unique canonical carbon rankings | 8.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +unique canonical hydrogen rankings | 8.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of unique environments for nitrogen | 1.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +unique canonical oxygen rankings | 2.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +unique canonical phosphorus rankings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of unique environments for sulfur | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +unique canonical fluorine rankings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of unique environments for chlorine | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +unique canonical bromine rankings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +unique canonical iodine rankings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of CHO2 groups | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of CO groups | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of C4H10O groups | 2.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of alkanol groups | 2.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +thiol group count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of halogen groups | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +amine group count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +amide group count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +ketone group count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain carboxyl group | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is carbonyl group present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is ether group present | 1.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is alkanol group present | 1.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is thiol group present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain halogen group | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain amine group | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain amide group | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain ketone group | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +cyclopropane rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of spiropentane rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +cyclobutane rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +cyclopentane rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of furan rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +thiophene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of pyrrole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +2h-pyrrole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +3h-pyrrole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of pyrazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 2h-imidazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,2,3-triazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,2,4-triazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,2-dithiole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,3-dithiole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 3h-1,2-oxathiole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of isoxazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of oxazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of thiazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +isothiazole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,2,3-oxadiazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,2,4-oxadiazole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,2,5-oxadiazole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,3,4-oxadiazole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,2,3,4-oxatriazole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,2,4-dioxazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,3,2-dioxazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,3,4-dioxazole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,3-oxathiole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +benzene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of cyclohexane rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 2h-pyran rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +4h-pyran rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +2h-pyran-2-one rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 4h-pyran-4-one rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,2-dioxin rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,3-dioxin rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +pyridine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +pyridazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of pyrimidine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +pyrazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +piperazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,3,5-triazine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,2,4-triazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,2,3-triazine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +4h-1,2-oxazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 2h-1,3-oxazine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +6h-1,3-oxazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 6h-1,2-oxazine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,4-oxazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +2h-1,2-oxazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +4h-1,4-oxazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,2,5-oxathiazine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,2,6-oxathiazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,2,4-oxadiazine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,3,5-oxadiazine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of morpholine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of azepine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +oxepin rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +thiepin rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 4h-1,2-diazepine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +indene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +2h-indene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of benzofuran rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +isobenzofuran rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +benzo-b-thiophene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +benzo-c-thiophene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of indole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 3h-indole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1h-indole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +cyclopenta-b-pyridine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of indazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of benzisoxazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of benzoxazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 2,1-benzisoxazole rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of naphthalene rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +octahydronaphthalene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 2h-1-benzopyran rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1h-2-benzopyran-1-one rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +3h-2-benzopyran-1-one rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of quinoline rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +isoquinoline rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +cinnoline rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +quinazoline rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,8-napthyhridine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +1,7-napththyridine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,5-napththridine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1,6-napthyridine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 2h-1,3-benzoxazine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 2h-1,4-benzoxazine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 1h-2,3-benzoxazine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +4h-3,1-benzoxazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 2h-1,2-benzoxazine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +4h-1,3-benzoxazine rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +anthracene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +phenanthrene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +phenalene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +fluorene rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +carbazole rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of xanthene rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of acridine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +norpinane rings count | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of 7h-purine rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +number of steroid-ring-system rings | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is cyclopropane ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is spiropentane ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain cyclobutane rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is cyclopentane ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain furan rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is thiophene ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain pyrrole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 2h-pyrrole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 3h-pyrrole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is pyrazole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 2h-imidazole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,2,3-triazole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,2,4-triazole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,2-dithiole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,3-dithiole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 3h-1,2-oxathiole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain isoxazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain oxazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain thiazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain isothiazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,2,4-oxadiazole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,3-oxathiole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is benzene ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain cyclohexane rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 2h-pyran rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 4h-pyran ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 4h-pyran-4-one ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,2-dioxin rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,3-dioxin ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is pyridine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is pyridazine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain pyrimidine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain pyrazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain piperazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,2,4-triazine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 4h-1,2-oxazine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 2h-1,3-oxazine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,4-oxazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 2h-1,2-oxazine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 4h-1,4-oxazine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,2,4-oxadiazine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,3,5-oxadiazine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is morpholine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is azepine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is oxepin ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is thiepin ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain indene rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 2h-indene ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is benzofuran ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is isobenzofuran ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain indole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 3h-indole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1h-indole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is cyclopenta-b-pyridine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain indazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is benzisoxazole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain benzoxazole rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 2,1-benzisoxazole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is naphthalene ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is octahydronaphthalene ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is quinoline ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is isoquinoline ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain cinnoline rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain quinazoline rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,7-napththyridine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,5-napththridine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1,6-napthyridine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 1h-2,3-benzoxazine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 4h-3,1-benzoxazine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain anthracene rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain phenanthrene rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is phenalene ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is fluorene ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is carbazole ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is xanthene ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is acridine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain norpinane rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +is 7h-purine ring present | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +does the molecule contain steroid-ring-system rin | 0.0000 | CCC(C)C(C)(COC(=N)O)COC(=N)O +single bonds count | 34.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +double bonds count | 4.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +total number of triple bonds | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of quadruple bonds | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +total number of quintuple bonds | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of hextuple bonds | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +one and a half bonds count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +two and a half bonds count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +three and a half bonds count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +total number of four and a half bonds | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +total number of five and a half bonds | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +aromatic bonds count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of ionic bonds | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +hydrogen bonds count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +three-center bonds count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +total number of dative one-electron bonds | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of dative two-electron bonds | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +total number of zero-order bonds | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of bonds | 38.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +rotable bonds count | 3.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +total number of valence electrons | 106.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +mass of a molecule | 0.0778 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +ratio of carbon atoms | 0.4286 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +hydrogen atoms ratio | 0.4286 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +percent of nitrogen atoms | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +percent of oxygen atoms | 0.1429 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +total number of carbon atoms | 15.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +total number of hydrogen atoms | 15.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +nitrogen atoms count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +oxygen atoms count | 5.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of atoms | 35.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +total number of hydrogen bond acceptors | 5.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +hydrogen bond donors count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1st principal moments ratio | 0.0066 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +second PMI | 0.0017 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +2nd principal moments ratio (PMI) | 0.0025 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +the geometric deviation of a TRISO particle from a perfect sphere | 0.1009 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +eccentricity of a molecule | 0.8037 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +first normalized principal moments ratio | 0.5950 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +second normalized principal moments ratio | 0.6603 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +radius of gyration of a molecule | 2.9123 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +spherocity index | 0.4623 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +unique canonical carbon rankings | 15.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of unique environments for hydrogen | 9.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +unique canonical nitrogen rankings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +unique canonical oxygen rankings | 5.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of unique environments for phosphorus | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of unique environments for sulfur | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +unique canonical fluorine rankings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of unique environments for chlorine | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of unique environments for bromine | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +unique canonical iodine rankings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +carboxyl group count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of carbonyl groups | 2.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of ether groups | 2.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +alkanol group count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of HSR groups | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +halogen group count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +amine group count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +amide group count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of ketone groups | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is carboxyl group present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is carbonyl group present | 1.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain ether group | 1.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is alkanol group present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is thiol group present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain halogen group | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain amine group | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is amide group present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is ketone group present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of cyclopropane rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of spiropentane rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +cyclobutane rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of cyclopentane rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of furan rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of thiophene rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +pyrrole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 2h-pyrrole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +3h-pyrrole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of pyrazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 2h-imidazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,2,3-triazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,2,4-triazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,2-dithiole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,3-dithiole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +3h-1,2-oxathiole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of isoxazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +oxazole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of thiazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +isothiazole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,2,3-oxadiazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,2,4-oxadiazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,2,5-oxadiazole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,3,4-oxadiazole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,2,4-dioxazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,3,2-dioxazole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,3,4-dioxazole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,3-oxathiole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of benzene rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of cyclohexane rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +2h-pyran rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 4h-pyran rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +2h-pyran-2-one rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 4h-pyran-4-one rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,2-dioxin rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,3-dioxin rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +pyridine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +pyridazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of pyrimidine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +pyrazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of piperazine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,3,5-triazine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,2,4-triazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,2,3-triazine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +4h-1,2-oxazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 2h-1,3-oxazine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +6h-1,3-oxazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +6h-1,2-oxazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,4-oxazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +2h-1,2-oxazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 4h-1,4-oxazine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,2,5-oxathiazine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,2,6-oxathiazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,2,4-oxadiazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +1,3,5-oxadiazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +morpholine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of azepine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of oxepin rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of thiepin rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 4h-1,2-diazepine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +indene rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 2h-indene rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +benzofuran rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +isobenzofuran rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of benzo-b-thiophene rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of benzo-c-thiophene rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of indole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +3h-indole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1h-indole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +cyclopenta-b-pyridine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +indazole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +benzisoxazole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +benzoxazole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 2,1-benzisoxazole rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +naphthalene rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +octahydronaphthalene rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +2h-1-benzopyran rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +2h-1-benzopyran-2-one rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of quinoline rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +isoquinoline rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of cinnoline rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of quinazoline rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,8-napthyhridine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,7-napththyridine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,5-napththridine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1,6-napthyridine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +2h-1,3-benzoxazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +2h-1,4-benzoxazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 1h-2,3-benzoxazine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +4h-3,1-benzoxazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 2h-1,2-benzoxazine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +4h-1,3-benzoxazine rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +anthracene rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of phenanthrene rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +phenalene rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of fluorene rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +carbazole rings count | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of xanthene rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of acridine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of norpinane rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of 7h-purine rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +number of steroid-ring-system rings | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain cyclopropane rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain spiropentane rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain cyclobutane rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain cyclopentane rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain furan rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is thiophene ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is pyrrole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 2h-pyrrole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 3h-pyrrole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain pyrazole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 2h-imidazole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,2,3-triazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 1,2-dithiole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,3-dithiole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 3h-1,2-oxathiole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is isoxazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain oxazole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is thiazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain isothiazole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,2,3-oxadiazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,2,4-oxadiazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,3,4-oxadiazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,2,4-dioxazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,3,2-dioxazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,3,4-dioxazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,3-oxathiole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is benzene ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain cyclohexane rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 2h-pyran rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 4h-pyran rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,2-dioxin ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,3-dioxin ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain pyridine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain pyridazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is pyrimidine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is pyrazine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is piperazine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,3,5-triazine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,2,4-triazine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 6h-1,2-oxazine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 1,4-oxazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 2h-1,2-oxazine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 4h-1,4-oxazine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,2,5-oxathiazine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain morpholine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is azepine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is oxepin ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is thiepin ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 4h-1,2-diazepine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is indene ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 2h-indene ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain benzofuran rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain isobenzofuran rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is indole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 3h-indole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1h-indole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is cyclopenta-b-pyridine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is indazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain benzisoxazole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain benzoxazole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 2,1-benzisoxazole ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain naphthalene rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is octahydronaphthalene ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain quinoline rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is isoquinoline ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is cinnoline ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain quinazoline rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,8-napthyhridine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,7-napththyridine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 1,5-napththridine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 1,6-napthyridine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 2h-1,4-benzoxazine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is 2h-1,2-benzoxazine ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain anthracene rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain phenanthrene rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain phenalene rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is fluorene ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain carbazole rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain xanthene rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain acridine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +is norpinane ring present | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain 7h-purine rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +does the molecule contain steroid-ring-system rin | 0.0000 | CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C +total number of single bonds | 27.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +total number of double bonds | 4.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +triple bonds count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of quadruple bonds | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +total number of quintuple bonds | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +hextuple bonds count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +total number of one and a half bonds | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of two and a half bonds | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +three and a half bonds count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +total number of four and a half bonds | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of five and a half bonds | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +total number of aromatic bonds | 11.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of ionic bonds | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of hydrogen bonds | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of three-center bonds | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of dative one-electron bonds | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +dative two-electron bonds count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of zero-order bonds | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of bonds | 42.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +total number of rotable bonds | 6.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +valence electrons count | 126.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +molecular mass | 0.0990 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +carbon atoms ratio | 0.3750 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +ratio of hydrogen atoms | 0.4000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +percent of nitrogen atoms | 0.1000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +oxygen atoms ratio | 0.1000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +carbon atoms count | 15.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +hydrogen atoms count | 16.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of nitrogen atoms | 4.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of oxygen atoms | 4.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of atoms | 40.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +hydrogen bond acceptors count | 6.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +total number of hydrogen bond donors | 2.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +first PMI | 0.0060 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +2nd principal moments ratio | 0.0079 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +third PMI | 0.0086 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +the deviation of a surface or object from a perfect sphere | 0.4823 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +eccentricity of a molecule | 0.9869 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +first NPR | 0.1613 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +second NPR | 0.9144 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +radius of gyration of a molecule | 4.5659 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +spherocity index | 0.1797 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +unique canonical carbon rankings | 15.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +unique canonical hydrogen rankings | 12.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of unique environments for nitrogen | 4.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +unique canonical oxygen rankings | 3.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of unique environments for phosphorus | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of unique environments for sulfur | 1.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of unique environments for fluorine | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +unique canonical chlorine rankings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +unique canonical bromine rankings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of unique environments for iodine | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of CHO2 groups | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +carbonyl group count | 1.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of ether groups | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +alkanol group count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of thiol groups | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of halogen groups | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +amine group count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of amide groups | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +ketone group count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is carboxyl group present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain carbonyl group | 1.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain ether group | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is alkanol group present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is thiol group present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain halogen group | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain amine group | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is amide group present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain ketone group | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +cyclopropane rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of spiropentane rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +cyclobutane rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +cyclopentane rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of furan rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of thiophene rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of pyrrole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +2h-pyrrole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 3h-pyrrole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +pyrazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +2h-imidazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,2,3-triazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,2,4-triazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,2-dithiole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,3-dithiole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +isoxazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of oxazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of thiazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of isothiazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,2,3-oxadiazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,2,4-oxadiazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,3,4-oxadiazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,2,4-dioxazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,3,2-dioxazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,3,4-dioxazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,3-oxathiole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of benzene rings | 1.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of cyclohexane rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +2h-pyran rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +4h-pyran rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 2h-pyran-2-one rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +4h-pyran-4-one rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,2-dioxin rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,3-dioxin rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of pyridine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of pyridazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of pyrimidine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +pyrazine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +piperazine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,3,5-triazine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,2,4-triazine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,2,3-triazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 4h-1,2-oxazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 2h-1,3-oxazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 6h-1,3-oxazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +6h-1,2-oxazine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,4-oxazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 2h-1,2-oxazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 4h-1,4-oxazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,2,6-oxathiazine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,3,5-oxadiazine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of morpholine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +azepine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of oxepin rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +thiepin rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +4h-1,2-diazepine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of indene rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 2h-indene rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of benzofuran rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of isobenzofuran rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +benzo-b-thiophene rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +benzo-c-thiophene rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +indole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 3h-indole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1h-indole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +indazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of benzisoxazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +benzoxazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 2,1-benzisoxazole rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of naphthalene rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +octahydronaphthalene rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 2h-1-benzopyran rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of quinoline rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +isoquinoline rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +cinnoline rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of quinazoline rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,8-napthyhridine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,7-napththyridine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +1,5-napththridine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1,6-napthyridine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +4h-3,1-benzoxazine rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of anthracene rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +phenanthrene rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +phenalene rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of fluorene rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +carbazole rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +xanthene rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of acridine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +norpinane rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +number of 7h-purine rings | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +steroid-ring-system rings count | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is cyclopropane ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is spiropentane ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain cyclobutane rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is cyclopentane ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain furan rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain thiophene rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain pyrrole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain pyrazole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 2h-imidazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,2-dithiole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain isoxazole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain oxazole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain thiazole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is isothiazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,2,4-dioxazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,3,2-dioxazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,3,4-dioxazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,3-oxathiole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is benzene ring present | 1.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is cyclohexane ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 2h-pyran ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 4h-pyran ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 2h-pyran-2-one ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,3-dioxin ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is pyridine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain pyridazine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is pyrimidine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is pyrazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is piperazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,3,5-triazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,2,4-triazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 2h-1,3-oxazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 6h-1,3-oxazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 6h-1,2-oxazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain morpholine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is azepine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain oxepin rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is thiepin ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain indene rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 2h-indene rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain benzofuran rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain isobenzofuran rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is indole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 3h-indole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1h-indole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is indazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is benzisoxazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is benzoxazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 2,1-benzisoxazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is naphthalene ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is octahydronaphthalene ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 2h-1-benzopyran ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is quinoline ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain isoquinoline rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is cinnoline ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain quinazoline rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1,6-napthyridine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is anthracene ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is phenanthrene ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is phenalene ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is fluorene ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is carbazole ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is xanthene ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain acridine rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is norpinane ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +is 7h-purine ring present | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cn1cnc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)c1 +total number of single bonds | 17.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +total number of double bonds | 2.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of triple bonds | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of quadruple bonds | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +total number of quintuple bonds | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of hextuple bonds | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +one and a half bonds count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +two and a half bonds count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +three and a half bonds count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +four and a half bonds count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +five and a half bonds count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +total number of aromatic bonds | 10.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of ionic bonds | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +hydrogen bonds count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +total number of three-center bonds | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of dative one-electron bonds | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +total number of dative two-electron bonds | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +total number of zero-order bonds | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +total number of bonds | 29.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +rotable bonds count | 5.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +total number of valence electrons | 86.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +molecular mass | 0.0677 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +ratio of carbon atoms | 0.3571 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +percent of hydrogen atoms | 0.4286 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +nitrogen atoms ratio | 0.0714 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +oxygen atoms ratio | 0.1071 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of carbon atoms | 10.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +total number of hydrogen atoms | 12.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of nitrogen atoms | 2.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +oxygen atoms count | 3.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of atoms | 28.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +total number of hydrogen bond acceptors | 5.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of hydrogen bond donors | 1.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +first principal moments ratio | 0.0033 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +2nd principal moments ratio | 0.0016 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +third PMI | 0.0021 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +the geometric deviation of a TRISO particle from a perfect sphere | 0.2790 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +eccentricity of a molecule | 0.9331 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +first NPR | 0.3596 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +second NPR | 0.7652 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +RMS distance of the molecule's atoms from its center of mass | 2.7687 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +spherocity index | 0.2855 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +unique canonical carbon rankings | 9.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of unique environments for hydrogen | 7.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of unique environments for nitrogen | 2.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of unique environments for oxygen | 2.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +unique canonical phosphorus rankings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of unique environments for sulfur | 1.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +unique canonical fluorine rankings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +unique canonical chlorine rankings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +unique canonical bromine rankings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +unique canonical iodine rankings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +carboxyl group count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of carbonyl groups | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +ether group count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +alkanol group count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +thiol group count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of halogen groups | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +amine group count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of amide groups | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of ketone groups | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain carboxyl group | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain carbonyl group | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain ether group | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is alkanol group present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain thiol group | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is halogen group present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain amine group | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain amide group | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain ketone group | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of cyclopropane rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of spiropentane rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of cyclobutane rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +cyclopentane rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of furan rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of thiophene rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +pyrrole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 2h-pyrrole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 3h-pyrrole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of pyrazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +2h-imidazole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,2,3-triazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,2,4-triazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,2-dithiole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,3-dithiole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +3h-1,2-oxathiole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +isoxazole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of oxazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of thiazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of isothiazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,2,3-oxadiazole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,2,4-oxadiazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,2,5-oxadiazole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,3,4-oxadiazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,2,3,4-oxatriazole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,2,3,5-oxatriazole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +3h-1,2,3-dioxazole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,2,4-dioxazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,3,2-dioxazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,3,4-dioxazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +5h-1,2,5-oxathiazole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,3-oxathiole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +benzene rings count | 1.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +cyclohexane rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +2h-pyran rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +4h-pyran rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 2h-pyran-2-one rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 4h-pyran-4-one rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,2-dioxin rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,3-dioxin rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of pyridine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of pyridazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of pyrimidine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +pyrazine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of piperazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,3,5-triazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,2,4-triazine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,2,3-triazine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +4h-1,2-oxazine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +2h-1,3-oxazine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 6h-1,3-oxazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 6h-1,2-oxazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,4-oxazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 2h-1,2-oxazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +4h-1,4-oxazine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,2,5-oxathiazine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,2,6-oxathiazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,2,4-oxadiazine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,3,5-oxadiazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +morpholine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +azepine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +oxepin rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +thiepin rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 4h-1,2-diazepine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of indene rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +2h-indene rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of benzofuran rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of isobenzofuran rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of benzo-b-thiophene rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +benzo-c-thiophene rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of indole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 3h-indole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1h-indole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of cyclopenta-b-pyridine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +indazole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of benzisoxazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +benzoxazole rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 2,1-benzisoxazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +naphthalene rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +octahydronaphthalene rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 2h-1-benzopyran rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +4h-1-benzopyran-4-one rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1h-2-benzopyran-1-one rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +3h-2-benzopyran-1-one rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of quinoline rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +isoquinoline rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of cinnoline rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +quinazoline rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 1,8-napthyhridine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,7-napththyridine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,5-napththridine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1,6-napthyridine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +2h-1,3-benzoxazine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +1h-2,3-benzoxazine rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +anthracene rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of phenanthrene rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +phenalene rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of fluorene rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of carbazole rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of xanthene rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of acridine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +norpinane rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +number of 7h-purine rings | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +steroid-ring-system rings count | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is cyclopropane ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is spiropentane ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is cyclobutane ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain cyclopentane rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is furan ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain thiophene rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain pyrrole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 3h-pyrrole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain pyrazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 2h-imidazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 1,2-dithiole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 3h-1,2-oxathiole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is isoxazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is oxazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain thiazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is isothiazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 1,2,3-oxadiazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 1,2,5-oxadiazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 1,3,4-oxadiazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 1,2,4-dioxazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 1,3,4-dioxazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain benzene rin | 1.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is cyclohexane ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 2h-pyran ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 4h-pyran ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 1,2-dioxin ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain pyridine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain pyridazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain pyrimidine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is pyrazine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is piperazine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 1,3,5-triazine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 4h-1,2-oxazine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 2h-1,3-oxazine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 6h-1,3-oxazine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 2h-1,2-oxazine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 1,2,6-oxathiazine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain morpholine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain azepine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain oxepin rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain thiepin rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 4h-1,2-diazepine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is indene ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 2h-indene rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is benzofuran ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is isobenzofuran ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is benzo-b-thiophene ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is indole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 3h-indole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1h-indole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is cyclopenta-b-pyridine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain indazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is benzisoxazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain benzoxazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 2,1-benzisoxazole ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain naphthalene rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is octahydronaphthalene ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 2h-1-benzopyran ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is quinoline ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain isoquinoline rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain cinnoline rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain quinazoline rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 1h-2,3-benzoxazine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is anthracene ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is phenanthrene ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is phenalene ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain fluorene rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain carbazole rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is xanthene ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain acridine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +is norpinane ring present | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain 7h-purine rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +does the molecule contain steroid-ring-system rin | 0.0000 | CC(C)n1c(S(=O)(=O)O)nc2ccccc21 +single bonds count | 14.0000 | CCc1nn[nH]c1NC +number of double bonds | 0.0000 | CCc1nn[nH]c1NC +triple bonds count | 0.0000 | CCc1nn[nH]c1NC +total number of quadruple bonds | 0.0000 | CCc1nn[nH]c1NC +quintuple bonds count | 0.0000 | CCc1nn[nH]c1NC +hextuple bonds count | 0.0000 | CCc1nn[nH]c1NC +total number of one and a half bonds | 0.0000 | CCc1nn[nH]c1NC +total number of two and a half bonds | 0.0000 | CCc1nn[nH]c1NC +total number of three and a half bonds | 0.0000 | CCc1nn[nH]c1NC +four and a half bonds count | 0.0000 | CCc1nn[nH]c1NC +number of five and a half bonds | 0.0000 | CCc1nn[nH]c1NC +total number of aromatic bonds | 5.0000 | CCc1nn[nH]c1NC +total number of ionic bonds | 0.0000 | CCc1nn[nH]c1NC +hydrogen bonds count | 0.0000 | CCc1nn[nH]c1NC +three-center bonds count | 0.0000 | CCc1nn[nH]c1NC +dative one-electron bonds count | 0.0000 | CCc1nn[nH]c1NC +dative two-electron bonds count | 0.0000 | CCc1nn[nH]c1NC +total number of zero-order bonds | 0.0000 | CCc1nn[nH]c1NC +number of bonds | 19.0000 | CCc1nn[nH]c1NC +total number of rotable bonds | 4.0000 | CCc1nn[nH]c1NC +total number of valence electrons | 50.0000 | CCc1nn[nH]c1NC +mass of a molecule | 0.0347 | CCc1nn[nH]c1NC +carbon atoms ratio | 0.2632 | CCc1nn[nH]c1NC +ratio of hydrogen atoms | 0.5263 | CCc1nn[nH]c1NC +percent of nitrogen atoms | 0.2105 | CCc1nn[nH]c1NC +percent of oxygen atoms | 0.0000 | CCc1nn[nH]c1NC +total number of carbon atoms | 5.0000 | CCc1nn[nH]c1NC +number of hydrogen atoms | 10.0000 | CCc1nn[nH]c1NC +number of nitrogen atoms | 4.0000 | CCc1nn[nH]c1NC +total number of oxygen atoms | 0.0000 | CCc1nn[nH]c1NC +number of atoms | 19.0000 | CCc1nn[nH]c1NC +hydrogen bond acceptors count | 3.0000 | CCc1nn[nH]c1NC +number of hydrogen bond donors | 2.0000 | CCc1nn[nH]c1NC +first PMI | 0.0012 | CCc1nn[nH]c1NC +2nd principal moments ratio | 0.0004 | CCc1nn[nH]c1NC +third principal moments ratio | 0.0007 | CCc1nn[nH]c1NC +asphericity of a molecule | 0.2424 | CCc1nn[nH]c1NC +eccentricity | 0.9023 | CCc1nn[nH]c1NC +first normalized principal moments ratio | 0.4312 | CCc1nn[nH]c1NC +second normalized principal moments ratio | 0.6500 | CCc1nn[nH]c1NC +root-mean-square distance of the atoms from its center of mass | 2.1114 | CCc1nn[nH]c1NC +spherocity index | 0.2173 | CCc1nn[nH]c1NC +unique canonical carbon rankings | 5.0000 | CCc1nn[nH]c1NC +number of unique environments for hydrogen | 5.0000 | CCc1nn[nH]c1NC +number of unique environments for nitrogen | 4.0000 | CCc1nn[nH]c1NC +number of unique environments for oxygen | 0.0000 | CCc1nn[nH]c1NC +number of unique environments for phosphorus | 0.0000 | CCc1nn[nH]c1NC +unique canonical sulfur rankings | 0.0000 | CCc1nn[nH]c1NC +unique canonical fluorine rankings | 0.0000 | CCc1nn[nH]c1NC +number of unique environments for chlorine | 0.0000 | CCc1nn[nH]c1NC +unique canonical bromine rankings | 0.0000 | CCc1nn[nH]c1NC +unique canonical iodine rankings | 0.0000 | CCc1nn[nH]c1NC +carboxyl group count | 0.0000 | CCc1nn[nH]c1NC +number of CO groups | 0.0000 | CCc1nn[nH]c1NC +number of ether groups | 0.0000 | CCc1nn[nH]c1NC +alkanol group count | 0.0000 | CCc1nn[nH]c1NC +thiol group count | 0.0000 | CCc1nn[nH]c1NC +number of halogen groups | 0.0000 | CCc1nn[nH]c1NC +amine group count | 1.0000 | CCc1nn[nH]c1NC +amide group count | 0.0000 | CCc1nn[nH]c1NC +number of ketone groups | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain carboxyl group | 0.0000 | CCc1nn[nH]c1NC +is carbonyl group present | 0.0000 | CCc1nn[nH]c1NC +is ether group present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain alkanol group | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain thiol group | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain halogen group | 0.0000 | CCc1nn[nH]c1NC +is amine group present | 1.0000 | CCc1nn[nH]c1NC +does the molecule contain amide group | 0.0000 | CCc1nn[nH]c1NC +is ketone group present | 0.0000 | CCc1nn[nH]c1NC +number of cyclopropane rings | 0.0000 | CCc1nn[nH]c1NC +number of spiropentane rings | 0.0000 | CCc1nn[nH]c1NC +cyclobutane rings count | 0.0000 | CCc1nn[nH]c1NC +cyclopentane rings count | 0.0000 | CCc1nn[nH]c1NC +number of furan rings | 0.0000 | CCc1nn[nH]c1NC +number of thiophene rings | 0.0000 | CCc1nn[nH]c1NC +pyrrole rings count | 0.0000 | CCc1nn[nH]c1NC +2h-pyrrole rings count | 0.0000 | CCc1nn[nH]c1NC +3h-pyrrole rings count | 0.0000 | CCc1nn[nH]c1NC +pyrazole rings count | 0.0000 | CCc1nn[nH]c1NC +2h-imidazole rings count | 0.0000 | CCc1nn[nH]c1NC +number of 1,2,3-triazole rings | 1.0000 | CCc1nn[nH]c1NC +1,2,4-triazole rings count | 0.0000 | CCc1nn[nH]c1NC +1,2-dithiole rings count | 0.0000 | CCc1nn[nH]c1NC +1,3-dithiole rings count | 0.0000 | CCc1nn[nH]c1NC +number of 3h-1,2-oxathiole rings | 0.0000 | CCc1nn[nH]c1NC +isoxazole rings count | 0.0000 | CCc1nn[nH]c1NC +oxazole rings count | 0.0000 | CCc1nn[nH]c1NC +thiazole rings count | 0.0000 | CCc1nn[nH]c1NC +isothiazole rings count | 0.0000 | CCc1nn[nH]c1NC +number of 1,2,3-oxadiazole rings | 0.0000 | CCc1nn[nH]c1NC +number of 1,2,4-oxadiazole rings | 0.0000 | CCc1nn[nH]c1NC +number of 1,2,5-oxadiazole rings | 0.0000 | CCc1nn[nH]c1NC +1,3,4-oxadiazole rings count | 0.0000 | CCc1nn[nH]c1NC +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCc1nn[nH]c1NC +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCc1nn[nH]c1NC +3h-1,2,3-dioxazole rings count | 0.0000 | CCc1nn[nH]c1NC +number of 1,2,4-dioxazole rings | 0.0000 | CCc1nn[nH]c1NC +1,3,2-dioxazole rings count | 0.0000 | CCc1nn[nH]c1NC +1,3,4-dioxazole rings count | 0.0000 | CCc1nn[nH]c1NC +5h-1,2,5-oxathiazole rings count | 0.0000 | CCc1nn[nH]c1NC +number of 1,3-oxathiole rings | 0.0000 | CCc1nn[nH]c1NC +number of benzene rings | 0.0000 | CCc1nn[nH]c1NC +number of cyclohexane rings | 0.0000 | CCc1nn[nH]c1NC +2h-pyran rings count | 0.0000 | CCc1nn[nH]c1NC +number of 4h-pyran rings | 0.0000 | CCc1nn[nH]c1NC +number of 2h-pyran-2-one rings | 0.0000 | CCc1nn[nH]c1NC +number of 4h-pyran-4-one rings | 0.0000 | CCc1nn[nH]c1NC +number of 1,2-dioxin rings | 0.0000 | CCc1nn[nH]c1NC +1,3-dioxin rings count | 0.0000 | CCc1nn[nH]c1NC +pyridine rings count | 0.0000 | CCc1nn[nH]c1NC +number of pyridazine rings | 0.0000 | CCc1nn[nH]c1NC +pyrimidine rings count | 0.0000 | CCc1nn[nH]c1NC +number of pyrazine rings | 0.0000 | CCc1nn[nH]c1NC +number of piperazine rings | 0.0000 | CCc1nn[nH]c1NC +1,3,5-triazine rings count | 0.0000 | CCc1nn[nH]c1NC +1,2,4-triazine rings count | 0.0000 | CCc1nn[nH]c1NC +number of 1,2,3-triazine rings | 0.0000 | CCc1nn[nH]c1NC +4h-1,2-oxazine rings count | 0.0000 | CCc1nn[nH]c1NC +2h-1,3-oxazine rings count | 0.0000 | CCc1nn[nH]c1NC +number of 6h-1,3-oxazine rings | 0.0000 | CCc1nn[nH]c1NC +6h-1,2-oxazine rings count | 0.0000 | CCc1nn[nH]c1NC +1,4-oxazine rings count | 0.0000 | CCc1nn[nH]c1NC +2h-1,2-oxazine rings count | 0.0000 | CCc1nn[nH]c1NC +4h-1,4-oxazine rings count | 0.0000 | CCc1nn[nH]c1NC +1,2,5-oxathiazine rings count | 0.0000 | CCc1nn[nH]c1NC +number of 1,2,6-oxathiazine rings | 0.0000 | CCc1nn[nH]c1NC +1,2,4-oxadiazine rings count | 0.0000 | CCc1nn[nH]c1NC +1,3,5-oxadiazine rings count | 0.0000 | CCc1nn[nH]c1NC +number of morpholine rings | 0.0000 | CCc1nn[nH]c1NC +number of azepine rings | 0.0000 | CCc1nn[nH]c1NC +oxepin rings count | 0.0000 | CCc1nn[nH]c1NC +number of thiepin rings | 0.0000 | CCc1nn[nH]c1NC +4h-1,2-diazepine rings count | 0.0000 | CCc1nn[nH]c1NC +number of indene rings | 0.0000 | CCc1nn[nH]c1NC +2h-indene rings count | 0.0000 | CCc1nn[nH]c1NC +number of benzofuran rings | 0.0000 | CCc1nn[nH]c1NC +isobenzofuran rings count | 0.0000 | CCc1nn[nH]c1NC +number of benzo-b-thiophene rings | 0.0000 | CCc1nn[nH]c1NC +benzo-c-thiophene rings count | 0.0000 | CCc1nn[nH]c1NC +number of indole rings | 0.0000 | CCc1nn[nH]c1NC +3h-indole rings count | 0.0000 | CCc1nn[nH]c1NC +number of 1h-indole rings | 0.0000 | CCc1nn[nH]c1NC +cyclopenta-b-pyridine rings count | 0.0000 | CCc1nn[nH]c1NC +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCc1nn[nH]c1NC +indazole rings count | 0.0000 | CCc1nn[nH]c1NC +benzisoxazole rings count | 0.0000 | CCc1nn[nH]c1NC +benzoxazole rings count | 0.0000 | CCc1nn[nH]c1NC +number of 2,1-benzisoxazole rings | 0.0000 | CCc1nn[nH]c1NC +number of naphthalene rings | 0.0000 | CCc1nn[nH]c1NC +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCc1nn[nH]c1NC +octahydronaphthalene rings count | 0.0000 | CCc1nn[nH]c1NC +number of 2h-1-benzopyran rings | 0.0000 | CCc1nn[nH]c1NC +2h-1-benzopyran-2-one rings count | 0.0000 | CCc1nn[nH]c1NC +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCc1nn[nH]c1NC +1h-2-benzopyran-1-one rings count | 0.0000 | CCc1nn[nH]c1NC +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCc1nn[nH]c1NC +quinoline rings count | 0.0000 | CCc1nn[nH]c1NC +isoquinoline rings count | 0.0000 | CCc1nn[nH]c1NC +cinnoline rings count | 0.0000 | CCc1nn[nH]c1NC +quinazoline rings count | 0.0000 | CCc1nn[nH]c1NC +number of 1,8-napthyhridine rings | 0.0000 | CCc1nn[nH]c1NC +1,7-napththyridine rings count | 0.0000 | CCc1nn[nH]c1NC +number of 1,5-napththridine rings | 0.0000 | CCc1nn[nH]c1NC +1,6-napthyridine rings count | 0.0000 | CCc1nn[nH]c1NC +2h-1,3-benzoxazine rings count | 0.0000 | CCc1nn[nH]c1NC +2h-1,4-benzoxazine rings count | 0.0000 | CCc1nn[nH]c1NC +number of 1h-2,3-benzoxazine rings | 0.0000 | CCc1nn[nH]c1NC +number of 4h-3,1-benzoxazine rings | 0.0000 | CCc1nn[nH]c1NC +2h-1,2-benzoxazine rings count | 0.0000 | CCc1nn[nH]c1NC +4h-1,3-benzoxazine rings count | 0.0000 | CCc1nn[nH]c1NC +anthracene rings count | 0.0000 | CCc1nn[nH]c1NC +phenanthrene rings count | 0.0000 | CCc1nn[nH]c1NC +phenalene rings count | 0.0000 | CCc1nn[nH]c1NC +fluorene rings count | 0.0000 | CCc1nn[nH]c1NC +carbazole rings count | 0.0000 | CCc1nn[nH]c1NC +number of xanthene rings | 0.0000 | CCc1nn[nH]c1NC +acridine rings count | 0.0000 | CCc1nn[nH]c1NC +norpinane rings count | 0.0000 | CCc1nn[nH]c1NC +7h-purine rings count | 0.0000 | CCc1nn[nH]c1NC +steroid-ring-system rings count | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain cyclopropane rin | 0.0000 | CCc1nn[nH]c1NC +is spiropentane ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain cyclobutane rin | 0.0000 | CCc1nn[nH]c1NC +is cyclopentane ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain furan rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain thiophene rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain pyrrole rin | 0.0000 | CCc1nn[nH]c1NC +is 2h-pyrrole ring present | 0.0000 | CCc1nn[nH]c1NC +is 3h-pyrrole ring present | 0.0000 | CCc1nn[nH]c1NC +is pyrazole ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 2h-imidazole rin | 0.0000 | CCc1nn[nH]c1NC +is 1,2,3-triazole ring present | 1.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCc1nn[nH]c1NC +is 1,2-dithiole ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,3-dithiole rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCc1nn[nH]c1NC +is isoxazole ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain oxazole rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain thiazole rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain isothiazole rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCc1nn[nH]c1NC +is 1,3,4-oxadiazole ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCc1nn[nH]c1NC +is 1,3,2-dioxazole ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCc1nn[nH]c1NC +is 1,3-oxathiole ring present | 0.0000 | CCc1nn[nH]c1NC +is benzene ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain cyclohexane rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 2h-pyran rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 4h-pyran rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCc1nn[nH]c1NC +is 4h-pyran-4-one ring present | 0.0000 | CCc1nn[nH]c1NC +is 1,2-dioxin ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,3-dioxin rin | 0.0000 | CCc1nn[nH]c1NC +is pyridine ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain pyridazine rin | 0.0000 | CCc1nn[nH]c1NC +is pyrimidine ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain pyrazine rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain piperazine rin | 0.0000 | CCc1nn[nH]c1NC +is 1,3,5-triazine ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCc1nn[nH]c1NC +is 4h-1,2-oxazine ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCc1nn[nH]c1NC +is 6h-1,3-oxazine ring present | 0.0000 | CCc1nn[nH]c1NC +is 6h-1,2-oxazine ring present | 0.0000 | CCc1nn[nH]c1NC +is 1,4-oxazine ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCc1nn[nH]c1NC +is 4h-1,4-oxazine ring present | 0.0000 | CCc1nn[nH]c1NC +is 1,2,5-oxathiazine ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain morpholine rin | 0.0000 | CCc1nn[nH]c1NC +is azepine ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain oxepin rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain thiepin rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain indene rin | 0.0000 | CCc1nn[nH]c1NC +is 2h-indene ring present | 0.0000 | CCc1nn[nH]c1NC +is benzofuran ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain isobenzofuran rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCc1nn[nH]c1NC +is indole ring present | 0.0000 | CCc1nn[nH]c1NC +is 3h-indole ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1h-indole rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCc1nn[nH]c1NC +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCc1nn[nH]c1NC +is indazole ring present | 0.0000 | CCc1nn[nH]c1NC +is benzisoxazole ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain benzoxazole rin | 0.0000 | CCc1nn[nH]c1NC +is 2,1-benzisoxazole ring present | 0.0000 | CCc1nn[nH]c1NC +is naphthalene ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCc1nn[nH]c1NC +is octahydronaphthalene ring present | 0.0000 | CCc1nn[nH]c1NC +is 2h-1-benzopyran ring present | 0.0000 | CCc1nn[nH]c1NC +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCc1nn[nH]c1NC +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCc1nn[nH]c1NC +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCc1nn[nH]c1NC +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain quinoline rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain isoquinoline rin | 0.0000 | CCc1nn[nH]c1NC +is cinnoline ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain quinazoline rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCc1nn[nH]c1NC +is 1,7-napththyridine ring present | 0.0000 | CCc1nn[nH]c1NC +is 1,5-napththridine ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCc1nn[nH]c1NC +is 1h-2,3-benzoxazine ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCc1nn[nH]c1NC +is 2h-1,2-benzoxazine ring present | 0.0000 | CCc1nn[nH]c1NC +is 4h-1,3-benzoxazine ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain anthracene rin | 0.0000 | CCc1nn[nH]c1NC +is phenanthrene ring present | 0.0000 | CCc1nn[nH]c1NC +is phenalene ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain fluorene rin | 0.0000 | CCc1nn[nH]c1NC +is carbazole ring present | 0.0000 | CCc1nn[nH]c1NC +is xanthene ring present | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain acridine rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain norpinane rin | 0.0000 | CCc1nn[nH]c1NC +does the molecule contain 7h-purine rin | 0.0000 | CCc1nn[nH]c1NC +is steroid-ring-system ring present | 0.0000 | CCc1nn[nH]c1NC +number of single bonds | 23.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +double bonds count | 3.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of triple bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of quadruple bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +total number of quintuple bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +total number of hextuple bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +one and a half bonds count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +total number of two and a half bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of three and a half bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of four and a half bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +total number of five and a half bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of aromatic bonds | 16.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +ionic bonds count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +hydrogen bonds count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of three-center bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of dative one-electron bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of dative two-electron bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of zero-order bonds | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of bonds | 42.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of rotable bonds | 6.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of valence electrons | 128.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +molecular mass | 0.1019 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +carbon atoms ratio | 0.4103 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +hydrogen atoms ratio | 0.3590 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +ratio of nitrogen atoms | 0.1026 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +oxygen atoms ratio | 0.1026 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +carbon atoms count | 16.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +total number of hydrogen atoms | 14.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of nitrogen atoms | 4.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +total number of oxygen atoms | 4.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of atoms | 39.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +total number of hydrogen bond acceptors | 8.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +hydrogen bond donors count | 2.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +first PMI | 0.0105 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +2nd principal moments ratio | 0.0029 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +third principal moments ratio | 0.0041 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.1001 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +eccentricity of a molecule | 0.8059 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1st normalized principal moments ratio | 0.5921 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +second NPR | 0.7025 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +radius of gyration of a molecule | 3.2743 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +closeness to a perfect sphere | 0.4608 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of unique environments for carbon | 15.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of unique environments for hydrogen | 9.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of unique environments for nitrogen | 4.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of unique environments for oxygen | 4.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +unique canonical phosphorus rankings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +unique canonical sulfur rankings | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +unique canonical fluorine rankings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +unique canonical chlorine rankings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +unique canonical bromine rankings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +unique canonical iodine rankings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +carboxyl group count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of CO groups | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of ether groups | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +alkanol group count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of HSR groups | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +halogen group count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +amine group count | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +amide group count | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of ketone groups | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is carboxyl group present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain carbonyl group | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is ether group present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is alkanol group present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is thiol group present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain halogen group | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is amine group present | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain amide group | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain ketone group | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +cyclopropane rings count | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +spiropentane rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +cyclobutane rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of cyclopentane rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of furan rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of thiophene rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +pyrrole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 2h-pyrrole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 3h-pyrrole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +pyrazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +2h-imidazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,2,3-triazole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,2,4-triazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,2-dithiole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,3-dithiole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 3h-1,2-oxathiole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +isoxazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +oxazole rings count | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +thiazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +isothiazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,2,3-oxadiazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,2,4-oxadiazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,2,5-oxadiazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,3,4-oxadiazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,2,3,4-oxatriazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,2,4-dioxazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,3,2-dioxazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,3,4-dioxazole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,3-oxathiole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +benzene rings count | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of cyclohexane rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 2h-pyran rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 4h-pyran rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +2h-pyran-2-one rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 4h-pyran-4-one rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,2-dioxin rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,3-dioxin rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +pyridine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +pyridazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +pyrimidine rings count | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +pyrazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +piperazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,3,5-triazine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,2,4-triazine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,2,3-triazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 4h-1,2-oxazine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 2h-1,3-oxazine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 6h-1,3-oxazine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 6h-1,2-oxazine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,4-oxazine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +2h-1,2-oxazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +4h-1,4-oxazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,2,5-oxathiazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,2,6-oxathiazine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,2,4-oxadiazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,3,5-oxadiazine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of morpholine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +azepine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +oxepin rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of thiepin rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +4h-1,2-diazepine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of indene rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 2h-indene rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +benzofuran rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of isobenzofuran rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of benzo-b-thiophene rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of benzo-c-thiophene rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +indole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 3h-indole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1h-indole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +cyclopenta-b-pyridine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of indazole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of benzisoxazole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +benzoxazole rings count | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +2,1-benzisoxazole rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +naphthalene rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of octahydronaphthalene rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +2h-1-benzopyran rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +2h-1-benzopyran-2-one rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +quinoline rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of isoquinoline rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of cinnoline rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +quinazoline rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,8-napthyhridine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1,7-napththyridine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,5-napththridine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 1,6-napthyridine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +2h-1,3-benzoxazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +2h-1,4-benzoxazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +1h-2,3-benzoxazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +4h-3,1-benzoxazine rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of anthracene rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +phenanthrene rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of phenalene rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +fluorene rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of carbazole rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of xanthene rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of acridine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +norpinane rings count | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of 7h-purine rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +number of steroid-ring-system rings | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain cyclopropane rin | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain spiropentane rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is cyclobutane ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is cyclopentane ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is furan ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is thiophene ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain pyrrole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 2h-pyrrole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain pyrazole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 2h-imidazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,2,3-triazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is isoxazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain oxazole rin | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is thiazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain isothiazole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,2,4-oxadiazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,2,5-oxadiazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,2,4-dioxazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,3,2-dioxazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain benzene rin | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain cyclohexane rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 2h-pyran rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 4h-pyran ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 2h-pyran-2-one ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 4h-pyran-4-one ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is pyridine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain pyridazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is pyrimidine ring present | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is pyrazine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain piperazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,2,4-triazine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 4h-1,2-oxazine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 2h-1,3-oxazine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 6h-1,2-oxazine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,2,5-oxathiazine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,3,5-oxadiazine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain morpholine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain azepine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain oxepin rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is thiepin ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 4h-1,2-diazepine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is indene ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 2h-indene rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain benzofuran rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is isobenzofuran ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is indole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 3h-indole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1h-indole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is cyclopenta-b-pyridine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain indazole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is benzisoxazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain benzoxazole rin | 1.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 2,1-benzisoxazole ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain naphthalene rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is quinoline ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is isoquinoline ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is cinnoline ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain quinazoline rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,8-napthyhridine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,5-napththridine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 1,6-napthyridine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 2h-1,2-benzoxazine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain anthracene rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain phenanthrene rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain phenalene rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is fluorene ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain carbazole rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is xanthene ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +does the molecule contain acridine rin | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is norpinane ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is 7h-purine ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +is steroid-ring-system ring present | 0.0000 | Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1 +single bonds count | 24.0000 | C/C=C/C(=O)OCC/C=C\CC +total number of double bonds | 3.0000 | C/C=C/C(=O)OCC/C=C\CC +number of triple bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +total number of quadruple bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of quintuple bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +hextuple bonds count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +total number of one and a half bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of two and a half bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of three and a half bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +total number of four and a half bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of five and a half bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +total number of aromatic bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of ionic bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of hydrogen bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of three-center bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +dative one-electron bonds count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +dative two-electron bonds count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of zero-order bonds | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of bonds | 27.0000 | C/C=C/C(=O)OCC/C=C\CC +rotable bonds count | 7.0000 | C/C=C/C(=O)OCC/C=C\CC +valence electrons count | 68.0000 | C/C=C/C(=O)OCC/C=C\CC +mass of a molecule | 0.0469 | C/C=C/C(=O)OCC/C=C\CC +percent of carbon atoms | 0.3571 | C/C=C/C(=O)OCC/C=C\CC +ratio of hydrogen atoms | 0.5714 | C/C=C/C(=O)OCC/C=C\CC +nitrogen atoms ratio | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +percent of oxygen atoms | 0.0714 | C/C=C/C(=O)OCC/C=C\CC +number of carbon atoms | 10.0000 | C/C=C/C(=O)OCC/C=C\CC +total number of hydrogen atoms | 16.0000 | C/C=C/C(=O)OCC/C=C\CC +total number of nitrogen atoms | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +total number of oxygen atoms | 2.0000 | C/C=C/C(=O)OCC/C=C\CC +atoms count | 28.0000 | C/C=C/C(=O)OCC/C=C\CC +hydrogen bond acceptors count | 2.0000 | C/C=C/C(=O)OCC/C=C\CC +total number of hydrogen bond donors | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1st principal moments ratio | 0.0027 | C/C=C/C(=O)OCC/C=C\CC +second PMI | 0.0011 | C/C=C/C(=O)OCC/C=C\CC +third principal moments ratio | 0.0014 | C/C=C/C(=O)OCC/C=C\CC +the deviation of a surface or object from a perfect sphere | 0.6020 | C/C=C/C(=O)OCC/C=C\CC +eccentricity of a molecule | 0.8970 | C/C=C/C(=O)OCC/C=C\CC +1st normalized principal moments ratio | 0.4420 | C/C=C/C(=O)OCC/C=C\CC +second NPR | 0.7909 | C/C=C/C(=O)OCC/C=C\CC +RMS distance of the molecule's atoms from its center of mass | 2.7492 | C/C=C/C(=O)OCC/C=C\CC +closeness to a perfect sphere | 0.3154 | C/C=C/C(=O)OCC/C=C\CC +number of unique environments for carbon | 10.0000 | C/C=C/C(=O)OCC/C=C\CC +number of unique environments for hydrogen | 9.0000 | C/C=C/C(=O)OCC/C=C\CC +unique canonical nitrogen rankings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of unique environments for oxygen | 2.0000 | C/C=C/C(=O)OCC/C=C\CC +number of unique environments for phosphorus | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +unique canonical sulfur rankings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of unique environments for fluorine | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +unique canonical chlorine rankings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +unique canonical bromine rankings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +unique canonical iodine rankings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +carboxyl group count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of carbonyl groups | 1.0000 | C/C=C/C(=O)OCC/C=C\CC +number of ether groups | 1.0000 | C/C=C/C(=O)OCC/C=C\CC +alkanol group count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +thiol group count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of halogen groups | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of amine groups | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of amide groups | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of ketone groups | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain carboxyl group | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain carbonyl group | 1.0000 | C/C=C/C(=O)OCC/C=C\CC +is ether group present | 1.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain alkanol group | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is thiol group present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain halogen group | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain amine group | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain amide group | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain ketone group | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of cyclopropane rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +spiropentane rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of cyclobutane rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +cyclopentane rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of furan rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +thiophene rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +pyrrole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +2h-pyrrole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 3h-pyrrole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +pyrazole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +2h-imidazole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,2,3-triazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,2,4-triazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1,2-dithiole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,3-dithiole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +3h-1,2-oxathiole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of isoxazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +oxazole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +thiazole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of isothiazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,2,3-oxadiazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,2,4-oxadiazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1,2,5-oxadiazole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,3,4-oxadiazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,2,3,4-oxatriazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,2,3,5-oxatriazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +3h-1,2,3-dioxazole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1,2,4-dioxazole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,3,2-dioxazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1,3,4-dioxazole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +5h-1,2,5-oxathiazole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1,3-oxathiole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of benzene rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +cyclohexane rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +2h-pyran rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 4h-pyran rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +2h-pyran-2-one rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +4h-pyran-4-one rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,2-dioxin rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,3-dioxin rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of pyridine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of pyridazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +pyrimidine rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of pyrazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of piperazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1,3,5-triazine rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1,2,4-triazine rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,2,3-triazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 4h-1,2-oxazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 2h-1,3-oxazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 6h-1,3-oxazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 6h-1,2-oxazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1,4-oxazine rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 2h-1,2-oxazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +4h-1,4-oxazine rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1,2,5-oxathiazine rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,2,6-oxathiazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,2,4-oxadiazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,3,5-oxadiazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of morpholine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +azepine rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +oxepin rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of thiepin rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 4h-1,2-diazepine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +indene rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +2h-indene rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +benzofuran rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +isobenzofuran rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of benzo-b-thiophene rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of benzo-c-thiophene rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +indole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +3h-indole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1h-indole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of cyclopenta-b-pyridine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of pyrano-3,4-b--pyrrole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +indazole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of benzisoxazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of benzoxazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +2,1-benzisoxazole rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +naphthalene rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of octahydronaphthalene rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +2h-1-benzopyran rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 2h-1-benzopyran-2-one rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +4h-1-benzopyran-4-one rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1h-2-benzopyran-1-one rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +3h-2-benzopyran-1-one rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +quinoline rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of isoquinoline rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of cinnoline rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +quinazoline rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,8-napthyhridine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +1,7-napththyridine rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,5-napththridine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1,6-napthyridine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +2h-1,3-benzoxazine rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +2h-1,4-benzoxazine rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 1h-2,3-benzoxazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +4h-3,1-benzoxazine rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 2h-1,2-benzoxazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 4h-1,3-benzoxazine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +anthracene rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +phenanthrene rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +phenalene rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of fluorene rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of carbazole rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +xanthene rings count | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of acridine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of norpinane rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of 7h-purine rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +number of steroid-ring-system rings | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is cyclopropane ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain spiropentane rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is cyclobutane ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain cyclopentane rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is furan ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is thiophene ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain pyrrole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 2h-pyrrole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 3h-pyrrole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is pyrazole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 2h-imidazole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,2,3-triazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1,2,4-triazole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1,2-dithiole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,3-dithiole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain isoxazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain oxazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain thiazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is isothiazole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1,2,4-dioxazole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1,3,2-dioxazole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1,3,4-dioxazole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 5h-1,2,5-oxathiazole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,3-oxathiole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is benzene ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain cyclohexane rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 2h-pyran rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 4h-pyran rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 2h-pyran-2-one ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 4h-pyran-4-one rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1,2-dioxin ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,3-dioxin rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is pyridine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain pyridazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain pyrimidine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain pyrazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is piperazine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,3,5-triazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,2,4-triazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1,2,3-triazine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 6h-1,2-oxazine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,4-oxazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 2h-1,2-oxazine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 4h-1,4-oxazine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1,2,6-oxathiazine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1,2,4-oxadiazine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain morpholine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is azepine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is oxepin ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain thiepin rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain indene rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 2h-indene ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain benzofuran rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain isobenzofuran rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is benzo-b-thiophene ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is benzo-c-thiophene ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is indole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 3h-indole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1h-indole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is cyclopenta-b-pyridine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is pyrano-3,4-b--pyrrole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain indazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain benzisoxazole rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is benzoxazole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 2,1-benzisoxazole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain naphthalene rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain octahydronaphthalene rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 2h-1-benzopyran ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1h-2-benzopyran-1-one ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 3h-2-benzopyran-1-one ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is quinoline ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain isoquinoline rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is cinnoline ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is quinazoline ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 1,7-napththyridine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,5-napththridine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1,6-napthyridine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is 2h-1,4-benzoxazine ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is anthracene ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain phenanthrene rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is phenalene ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is fluorene ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is carbazole ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain xanthene rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain acridine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain norpinane rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +does the molecule contain 7h-purine rin | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +is steroid-ring-system ring present | 0.0000 | C/C=C/C(=O)OCC/C=C\CC +total number of single bonds | 24.0000 | CCN(CCN)CCO +number of double bonds | 0.0000 | CCN(CCN)CCO +number of triple bonds | 0.0000 | CCN(CCN)CCO +quadruple bonds count | 0.0000 | CCN(CCN)CCO +number of quintuple bonds | 0.0000 | CCN(CCN)CCO +hextuple bonds count | 0.0000 | CCN(CCN)CCO +total number of one and a half bonds | 0.0000 | CCN(CCN)CCO +number of two and a half bonds | 0.0000 | CCN(CCN)CCO +number of three and a half bonds | 0.0000 | CCN(CCN)CCO +four and a half bonds count | 0.0000 | CCN(CCN)CCO +number of five and a half bonds | 0.0000 | CCN(CCN)CCO +total number of aromatic bonds | 0.0000 | CCN(CCN)CCO +ionic bonds count | 0.0000 | CCN(CCN)CCO +total number of hydrogen bonds | 0.0000 | CCN(CCN)CCO +three-center bonds count | 0.0000 | CCN(CCN)CCO +number of dative one-electron bonds | 0.0000 | CCN(CCN)CCO +dative two-electron bonds count | 0.0000 | CCN(CCN)CCO +zero-order bonds count | 0.0000 | CCN(CCN)CCO +total number of bonds | 24.0000 | CCN(CCN)CCO +total number of rotable bonds | 8.0000 | CCN(CCN)CCO +total number of valence electrons | 56.0000 | CCN(CCN)CCO +molecular mass | 0.0365 | CCN(CCN)CCO +ratio of carbon atoms | 0.2400 | CCN(CCN)CCO +percent of hydrogen atoms | 0.6400 | CCN(CCN)CCO +nitrogen atoms ratio | 0.0800 | CCN(CCN)CCO +ratio of oxygen atoms | 0.0400 | CCN(CCN)CCO +number of carbon atoms | 6.0000 | CCN(CCN)CCO +number of hydrogen atoms | 16.0000 | CCN(CCN)CCO +nitrogen atoms count | 2.0000 | CCN(CCN)CCO +total number of oxygen atoms | 1.0000 | CCN(CCN)CCO +total number of atoms | 25.0000 | CCN(CCN)CCO +total number of hydrogen bond acceptors | 3.0000 | CCN(CCN)CCO +number of hydrogen bond donors | 2.0000 | CCN(CCN)CCO +1st principal moments ratio | 0.0014 | CCN(CCN)CCO +second principal moments ratio (PMI) | 0.0007 | CCN(CCN)CCO +third PMI | 0.0010 | CCN(CCN)CCO +the geometric deviation of a TRISO particle from a perfect sphere | 0.2645 | CCN(CCN)CCO +eccentricity of a molecule | 0.9434 | CCN(CCN)CCO +1st normalized principal moments ratio | 0.3318 | CCN(CCN)CCO +second normalized principal moments ratio | 0.7477 | CCN(CCN)CCO +root-mean-square distance of the atoms from its center of mass | 2.4947 | CCN(CCN)CCO +closeness to a perfect sphere | 0.2451 | CCN(CCN)CCO +unique canonical carbon rankings | 6.0000 | CCN(CCN)CCO +unique canonical hydrogen rankings | 8.0000 | CCN(CCN)CCO +number of unique environments for nitrogen | 2.0000 | CCN(CCN)CCO +unique canonical oxygen rankings | 1.0000 | CCN(CCN)CCO +number of unique environments for phosphorus | 0.0000 | CCN(CCN)CCO +number of unique environments for sulfur | 0.0000 | CCN(CCN)CCO +number of unique environments for fluorine | 0.0000 | CCN(CCN)CCO +number of unique environments for chlorine | 0.0000 | CCN(CCN)CCO +unique canonical bromine rankings | 0.0000 | CCN(CCN)CCO +unique canonical iodine rankings | 0.0000 | CCN(CCN)CCO +carboxyl group count | 0.0000 | CCN(CCN)CCO +number of CO groups | 0.0000 | CCN(CCN)CCO +ether group count | 0.0000 | CCN(CCN)CCO +alkanol group count | 1.0000 | CCN(CCN)CCO +number of thiol groups | 0.0000 | CCN(CCN)CCO +number of halogen groups | 0.0000 | CCN(CCN)CCO +number of amine groups | 1.0000 | CCN(CCN)CCO +number of amide groups | 1.0000 | CCN(CCN)CCO +ketone group count | 0.0000 | CCN(CCN)CCO +is carboxyl group present | 0.0000 | CCN(CCN)CCO +is carbonyl group present | 0.0000 | CCN(CCN)CCO +is ether group present | 0.0000 | CCN(CCN)CCO +does the molecule contain alkanol group | 1.0000 | CCN(CCN)CCO +does the molecule contain thiol group | 0.0000 | CCN(CCN)CCO +does the molecule contain halogen group | 0.0000 | CCN(CCN)CCO +is amine group present | 1.0000 | CCN(CCN)CCO +does the molecule contain amide group | 1.0000 | CCN(CCN)CCO +is ketone group present | 0.0000 | CCN(CCN)CCO +cyclopropane rings count | 0.0000 | CCN(CCN)CCO +spiropentane rings count | 0.0000 | CCN(CCN)CCO +number of cyclobutane rings | 0.0000 | CCN(CCN)CCO +number of cyclopentane rings | 0.0000 | CCN(CCN)CCO +furan rings count | 0.0000 | CCN(CCN)CCO +number of thiophene rings | 0.0000 | CCN(CCN)CCO +pyrrole rings count | 0.0000 | CCN(CCN)CCO +2h-pyrrole rings count | 0.0000 | CCN(CCN)CCO +3h-pyrrole rings count | 0.0000 | CCN(CCN)CCO +pyrazole rings count | 0.0000 | CCN(CCN)CCO +number of 2h-imidazole rings | 0.0000 | CCN(CCN)CCO +number of 1,2,3-triazole rings | 0.0000 | CCN(CCN)CCO +1,2,4-triazole rings count | 0.0000 | CCN(CCN)CCO +number of 1,2-dithiole rings | 0.0000 | CCN(CCN)CCO +number of 1,3-dithiole rings | 0.0000 | CCN(CCN)CCO +3h-1,2-oxathiole rings count | 0.0000 | CCN(CCN)CCO +number of isoxazole rings | 0.0000 | CCN(CCN)CCO +oxazole rings count | 0.0000 | CCN(CCN)CCO +thiazole rings count | 0.0000 | CCN(CCN)CCO +number of isothiazole rings | 0.0000 | CCN(CCN)CCO +1,2,3-oxadiazole rings count | 0.0000 | CCN(CCN)CCO +number of 1,2,4-oxadiazole rings | 0.0000 | CCN(CCN)CCO +1,2,5-oxadiazole rings count | 0.0000 | CCN(CCN)CCO +1,3,4-oxadiazole rings count | 0.0000 | CCN(CCN)CCO +1,2,3,4-oxatriazole rings count | 0.0000 | CCN(CCN)CCO +1,2,3,5-oxatriazole rings count | 0.0000 | CCN(CCN)CCO +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCN(CCN)CCO +number of 1,2,4-dioxazole rings | 0.0000 | CCN(CCN)CCO +1,3,2-dioxazole rings count | 0.0000 | CCN(CCN)CCO +1,3,4-dioxazole rings count | 0.0000 | CCN(CCN)CCO +5h-1,2,5-oxathiazole rings count | 0.0000 | CCN(CCN)CCO +number of 1,3-oxathiole rings | 0.0000 | CCN(CCN)CCO +number of benzene rings | 0.0000 | CCN(CCN)CCO +number of cyclohexane rings | 0.0000 | CCN(CCN)CCO +2h-pyran rings count | 0.0000 | CCN(CCN)CCO +number of 4h-pyran rings | 0.0000 | CCN(CCN)CCO +2h-pyran-2-one rings count | 0.0000 | CCN(CCN)CCO +4h-pyran-4-one rings count | 0.0000 | CCN(CCN)CCO +1,2-dioxin rings count | 0.0000 | CCN(CCN)CCO +number of 1,3-dioxin rings | 0.0000 | CCN(CCN)CCO +number of pyridine rings | 0.0000 | CCN(CCN)CCO +number of pyridazine rings | 0.0000 | CCN(CCN)CCO +number of pyrimidine rings | 0.0000 | CCN(CCN)CCO +number of pyrazine rings | 0.0000 | CCN(CCN)CCO +piperazine rings count | 0.0000 | CCN(CCN)CCO +number of 1,3,5-triazine rings | 0.0000 | CCN(CCN)CCO +1,2,4-triazine rings count | 0.0000 | CCN(CCN)CCO +1,2,3-triazine rings count | 0.0000 | CCN(CCN)CCO +number of 4h-1,2-oxazine rings | 0.0000 | CCN(CCN)CCO +number of 2h-1,3-oxazine rings | 0.0000 | CCN(CCN)CCO +6h-1,3-oxazine rings count | 0.0000 | CCN(CCN)CCO +6h-1,2-oxazine rings count | 0.0000 | CCN(CCN)CCO +number of 1,4-oxazine rings | 0.0000 | CCN(CCN)CCO +number of 2h-1,2-oxazine rings | 0.0000 | CCN(CCN)CCO +4h-1,4-oxazine rings count | 0.0000 | CCN(CCN)CCO +1,2,5-oxathiazine rings count | 0.0000 | CCN(CCN)CCO +1,2,6-oxathiazine rings count | 0.0000 | CCN(CCN)CCO +number of 1,2,4-oxadiazine rings | 0.0000 | CCN(CCN)CCO +number of 1,3,5-oxadiazine rings | 0.0000 | CCN(CCN)CCO +number of morpholine rings | 0.0000 | CCN(CCN)CCO +number of azepine rings | 0.0000 | CCN(CCN)CCO +oxepin rings count | 0.0000 | CCN(CCN)CCO +thiepin rings count | 0.0000 | CCN(CCN)CCO +number of 4h-1,2-diazepine rings | 0.0000 | CCN(CCN)CCO +number of indene rings | 0.0000 | CCN(CCN)CCO +number of 2h-indene rings | 0.0000 | CCN(CCN)CCO +benzofuran rings count | 0.0000 | CCN(CCN)CCO +number of isobenzofuran rings | 0.0000 | CCN(CCN)CCO +number of benzo-b-thiophene rings | 0.0000 | CCN(CCN)CCO +number of benzo-c-thiophene rings | 0.0000 | CCN(CCN)CCO +number of indole rings | 0.0000 | CCN(CCN)CCO +3h-indole rings count | 0.0000 | CCN(CCN)CCO +1h-indole rings count | 0.0000 | CCN(CCN)CCO +cyclopenta-b-pyridine rings count | 0.0000 | CCN(CCN)CCO +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCN(CCN)CCO +number of indazole rings | 0.0000 | CCN(CCN)CCO +number of benzisoxazole rings | 0.0000 | CCN(CCN)CCO +number of benzoxazole rings | 0.0000 | CCN(CCN)CCO +number of 2,1-benzisoxazole rings | 0.0000 | CCN(CCN)CCO +number of naphthalene rings | 0.0000 | CCN(CCN)CCO +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCN(CCN)CCO +octahydronaphthalene rings count | 0.0000 | CCN(CCN)CCO +2h-1-benzopyran rings count | 0.0000 | CCN(CCN)CCO +2h-1-benzopyran-2-one rings count | 0.0000 | CCN(CCN)CCO +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCN(CCN)CCO +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCN(CCN)CCO +3h-2-benzopyran-1-one rings count | 0.0000 | CCN(CCN)CCO +quinoline rings count | 0.0000 | CCN(CCN)CCO +isoquinoline rings count | 0.0000 | CCN(CCN)CCO +cinnoline rings count | 0.0000 | CCN(CCN)CCO +quinazoline rings count | 0.0000 | CCN(CCN)CCO +number of 1,8-napthyhridine rings | 0.0000 | CCN(CCN)CCO +1,7-napththyridine rings count | 0.0000 | CCN(CCN)CCO +1,5-napththridine rings count | 0.0000 | CCN(CCN)CCO +number of 1,6-napthyridine rings | 0.0000 | CCN(CCN)CCO +number of 2h-1,3-benzoxazine rings | 0.0000 | CCN(CCN)CCO +2h-1,4-benzoxazine rings count | 0.0000 | CCN(CCN)CCO +1h-2,3-benzoxazine rings count | 0.0000 | CCN(CCN)CCO +4h-3,1-benzoxazine rings count | 0.0000 | CCN(CCN)CCO +number of 2h-1,2-benzoxazine rings | 0.0000 | CCN(CCN)CCO +4h-1,3-benzoxazine rings count | 0.0000 | CCN(CCN)CCO +number of anthracene rings | 0.0000 | CCN(CCN)CCO +phenanthrene rings count | 0.0000 | CCN(CCN)CCO +phenalene rings count | 0.0000 | CCN(CCN)CCO +number of fluorene rings | 0.0000 | CCN(CCN)CCO +carbazole rings count | 0.0000 | CCN(CCN)CCO +xanthene rings count | 0.0000 | CCN(CCN)CCO +number of acridine rings | 0.0000 | CCN(CCN)CCO +number of norpinane rings | 0.0000 | CCN(CCN)CCO +7h-purine rings count | 0.0000 | CCN(CCN)CCO +steroid-ring-system rings count | 0.0000 | CCN(CCN)CCO +does the molecule contain cyclopropane rin | 0.0000 | CCN(CCN)CCO +does the molecule contain spiropentane rin | 0.0000 | CCN(CCN)CCO +does the molecule contain cyclobutane rin | 0.0000 | CCN(CCN)CCO +does the molecule contain cyclopentane rin | 0.0000 | CCN(CCN)CCO +is furan ring present | 0.0000 | CCN(CCN)CCO +is thiophene ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain pyrrole rin | 0.0000 | CCN(CCN)CCO +is 2h-pyrrole ring present | 0.0000 | CCN(CCN)CCO +is 3h-pyrrole ring present | 0.0000 | CCN(CCN)CCO +is pyrazole ring present | 0.0000 | CCN(CCN)CCO +is 2h-imidazole ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCN(CCN)CCO +is 1,2,4-triazole ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,2-dithiole rin | 0.0000 | CCN(CCN)CCO +is 1,3-dithiole ring present | 0.0000 | CCN(CCN)CCO +is 3h-1,2-oxathiole ring present | 0.0000 | CCN(CCN)CCO +is isoxazole ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain oxazole rin | 0.0000 | CCN(CCN)CCO +does the molecule contain thiazole rin | 0.0000 | CCN(CCN)CCO +does the molecule contain isothiazole rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCN(CCN)CCO +is 1,2,4-oxadiazole ring present | 0.0000 | CCN(CCN)CCO +is 1,2,5-oxadiazole ring present | 0.0000 | CCN(CCN)CCO +is 1,3,4-oxadiazole ring present | 0.0000 | CCN(CCN)CCO +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCN(CCN)CCO +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCN(CCN)CCO +is 1,3,4-dioxazole ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCN(CCN)CCO +is 1,3-oxathiole ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain benzene rin | 0.0000 | CCN(CCN)CCO +does the molecule contain cyclohexane rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 2h-pyran rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 4h-pyran rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCN(CCN)CCO +is 4h-pyran-4-one ring present | 0.0000 | CCN(CCN)CCO +is 1,2-dioxin ring present | 0.0000 | CCN(CCN)CCO +is 1,3-dioxin ring present | 0.0000 | CCN(CCN)CCO +is pyridine ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain pyridazine rin | 0.0000 | CCN(CCN)CCO +does the molecule contain pyrimidine rin | 0.0000 | CCN(CCN)CCO +does the molecule contain pyrazine rin | 0.0000 | CCN(CCN)CCO +is piperazine ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCN(CCN)CCO +is 1,2,4-triazine ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCN(CCN)CCO +is 4h-1,2-oxazine ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCN(CCN)CCO +is 6h-1,2-oxazine ring present | 0.0000 | CCN(CCN)CCO +is 1,4-oxazine ring present | 0.0000 | CCN(CCN)CCO +is 2h-1,2-oxazine ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCN(CCN)CCO +is 1,2,5-oxathiazine ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCN(CCN)CCO +is 1,2,4-oxadiazine ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCN(CCN)CCO +does the molecule contain morpholine rin | 0.0000 | CCN(CCN)CCO +does the molecule contain azepine rin | 0.0000 | CCN(CCN)CCO +is oxepin ring present | 0.0000 | CCN(CCN)CCO +is thiepin ring present | 0.0000 | CCN(CCN)CCO +is 4h-1,2-diazepine ring present | 0.0000 | CCN(CCN)CCO +is indene ring present | 0.0000 | CCN(CCN)CCO +is 2h-indene ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain benzofuran rin | 0.0000 | CCN(CCN)CCO +is isobenzofuran ring present | 0.0000 | CCN(CCN)CCO +is benzo-b-thiophene ring present | 0.0000 | CCN(CCN)CCO +is benzo-c-thiophene ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain indole rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 3h-indole rin | 0.0000 | CCN(CCN)CCO +is 1h-indole ring present | 0.0000 | CCN(CCN)CCO +is cyclopenta-b-pyridine ring present | 0.0000 | CCN(CCN)CCO +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCN(CCN)CCO +is indazole ring present | 0.0000 | CCN(CCN)CCO +is benzisoxazole ring present | 0.0000 | CCN(CCN)CCO +is benzoxazole ring present | 0.0000 | CCN(CCN)CCO +is 2,1-benzisoxazole ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain naphthalene rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCN(CCN)CCO +does the molecule contain octahydronaphthalene rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCN(CCN)CCO +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCN(CCN)CCO +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain quinoline rin | 0.0000 | CCN(CCN)CCO +does the molecule contain isoquinoline rin | 0.0000 | CCN(CCN)CCO +is cinnoline ring present | 0.0000 | CCN(CCN)CCO +is quinazoline ring present | 0.0000 | CCN(CCN)CCO +is 1,8-napthyhridine ring present | 0.0000 | CCN(CCN)CCO +is 1,7-napththyridine ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,5-napththridine rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCN(CCN)CCO +is 2h-1,4-benzoxazine ring present | 0.0000 | CCN(CCN)CCO +is 1h-2,3-benzoxazine ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCN(CCN)CCO +is anthracene ring present | 0.0000 | CCN(CCN)CCO +is phenanthrene ring present | 0.0000 | CCN(CCN)CCO +is phenalene ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain fluorene rin | 0.0000 | CCN(CCN)CCO +is carbazole ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain xanthene rin | 0.0000 | CCN(CCN)CCO +is acridine ring present | 0.0000 | CCN(CCN)CCO +does the molecule contain norpinane rin | 0.0000 | CCN(CCN)CCO +does the molecule contain 7h-purine rin | 0.0000 | CCN(CCN)CCO +is steroid-ring-system ring present | 0.0000 | CCN(CCN)CCO +number of single bonds | 43.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +double bonds count | 3.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +total number of triple bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +quadruple bonds count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +quintuple bonds count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +total number of hextuple bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +total number of one and a half bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of two and a half bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of three and a half bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +total number of four and a half bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +total number of five and a half bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of aromatic bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of ionic bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +total number of hydrogen bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of three-center bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of dative one-electron bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +total number of dative two-electron bonds | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +zero-order bonds count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of bonds | 46.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +total number of rotable bonds | 14.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of valence electrons | 146.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +molecular weight | 0.1105 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +percent of carbon atoms | 0.2391 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +ratio of hydrogen atoms | 0.4565 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +nitrogen atoms ratio | 0.0435 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +percent of oxygen atoms | 0.2391 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +total number of carbon atoms | 11.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of hydrogen atoms | 21.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of nitrogen atoms | 2.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +total number of oxygen atoms | 11.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of atoms | 46.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of hydrogen bond acceptors | 12.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of hydrogen bond donors | 7.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +first PMI | 0.0088 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +second PMI | 0.0043 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +third principal moments ratio | 0.0052 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +asphericity of a molecule | 0.1649 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +eccentricity | 0.9200 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +first normalized principal moments ratio | 0.3919 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +second NPR | 0.8154 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +root-mean-square distance of the atoms from its center of mass | 3.4583 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +spherocity index | 0.2657 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of unique environments for carbon | 11.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of unique environments for hydrogen | 16.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +unique canonical nitrogen rankings | 2.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +unique canonical oxygen rankings | 11.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of unique environments for phosphorus | 1.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of unique environments for sulfur | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of unique environments for fluorine | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +unique canonical chlorine rankings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +unique canonical bromine rankings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of unique environments for iodine | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of CHO2 groups | 1.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of CO groups | 2.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +ether group count | 1.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +alkanol group count | 4.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of thiol groups | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of halogen groups | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of amine groups | 1.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of amide groups | 1.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of ketone groups | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain carboxyl group | 1.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is carbonyl group present | 1.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain ether group | 1.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is alkanol group present | 1.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is thiol group present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain halogen group | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain amine group | 1.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain amide group | 1.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain ketone group | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +cyclopropane rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +spiropentane rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of cyclobutane rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of cyclopentane rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of furan rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +thiophene rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of pyrrole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +2h-pyrrole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +3h-pyrrole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +pyrazole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 2h-imidazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,2,3-triazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,2,4-triazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,2-dithiole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,3-dithiole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 3h-1,2-oxathiole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +isoxazole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of oxazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of thiazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +isothiazole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,2,3-oxadiazole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,2,4-oxadiazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,2,5-oxadiazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,3,4-oxadiazole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +3h-1,2,3-dioxazole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,2,4-dioxazole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,3,2-dioxazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,3,4-dioxazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,3-oxathiole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +benzene rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +cyclohexane rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +2h-pyran rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +4h-pyran rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +2h-pyran-2-one rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +4h-pyran-4-one rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,2-dioxin rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,3-dioxin rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of pyridine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +pyridazine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +pyrimidine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of pyrazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +piperazine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,3,5-triazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,2,4-triazine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,2,3-triazine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 4h-1,2-oxazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +2h-1,3-oxazine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 6h-1,3-oxazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +6h-1,2-oxazine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,4-oxazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 2h-1,2-oxazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 4h-1,4-oxazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,2,5-oxathiazine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,2,6-oxathiazine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,2,4-oxadiazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,3,5-oxadiazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of morpholine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of azepine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of oxepin rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of thiepin rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +4h-1,2-diazepine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +indene rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +2h-indene rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +benzofuran rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +isobenzofuran rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +benzo-b-thiophene rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +benzo-c-thiophene rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +indole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 3h-indole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1h-indole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +cyclopenta-b-pyridine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of indazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of benzisoxazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +benzoxazole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 2,1-benzisoxazole rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +naphthalene rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +octahydronaphthalene rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 2h-1-benzopyran rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +4h-1-benzopyran-4-one rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1h-2-benzopyran-1-one rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +3h-2-benzopyran-1-one rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +quinoline rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of isoquinoline rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of cinnoline rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of quinazoline rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,8-napthyhridine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,7-napththyridine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 1,5-napththridine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1,6-napthyridine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +2h-1,3-benzoxazine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +1h-2,3-benzoxazine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 4h-3,1-benzoxazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +2h-1,2-benzoxazine rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of anthracene rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +phenanthrene rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of phenalene rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +fluorene rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +carbazole rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of xanthene rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of acridine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of norpinane rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +number of 7h-purine rings | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +steroid-ring-system rings count | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is cyclopropane ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain spiropentane rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is cyclobutane ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain cyclopentane rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is furan ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain thiophene rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain pyrrole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 2h-pyrrole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is pyrazole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 2h-imidazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,2,3-triazole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 3h-1,2-oxathiole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain isoxazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is oxazole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is thiazole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain isothiazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,2,3-oxadiazole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,2,4-oxadiazole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,2,5-oxadiazole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,2,4-dioxazole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,3,4-dioxazole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is benzene ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain cyclohexane rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 2h-pyran ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 4h-pyran ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 2h-pyran-2-one ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 4h-pyran-4-one ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,2-dioxin ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,3-dioxin ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain pyridine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is pyridazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is pyrimidine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is pyrazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is piperazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,2,3-triazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 4h-1,2-oxazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 6h-1,3-oxazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 6h-1,2-oxazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 2h-1,2-oxazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 4h-1,4-oxazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,2,4-oxadiazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain morpholine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is azepine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is oxepin ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is thiepin ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is indene ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 2h-indene ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain benzofuran rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is isobenzofuran ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is benzo-c-thiophene ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain indole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 3h-indole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1h-indole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain indazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain benzisoxazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain benzoxazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 2,1-benzisoxazole ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is naphthalene ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain octahydronaphthalene rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 2h-1-benzopyran ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain quinoline rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain isoquinoline rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain cinnoline rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is quinazoline ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,8-napthyhridine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 1,5-napththridine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is anthracene ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is phenanthrene ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is phenalene ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain fluorene rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain carbazole rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain xanthene rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +is acridine ring present | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain norpinane rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain 7h-purine rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +does the molecule contain steroid-ring-system rin | 0.0000 | CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O +single bonds count | 32.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +double bonds count | 2.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of triple bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of quadruple bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +total number of quintuple bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of hextuple bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +one and a half bonds count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +total number of two and a half bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of three and a half bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +total number of four and a half bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +total number of five and a half bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of aromatic bonds | 16.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of ionic bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of hydrogen bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +total number of three-center bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of dative one-electron bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of dative two-electron bonds | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +zero-order bonds count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of bonds | 50.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +total number of rotable bonds | 6.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +total number of valence electrons | 140.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +molecular mass | 0.1141 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +percent of carbon atoms | 0.4255 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +hydrogen atoms ratio | 0.4255 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +nitrogen atoms ratio | 0.0426 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +ratio of oxygen atoms | 0.0638 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of carbon atoms | 20.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +hydrogen atoms count | 20.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of nitrogen atoms | 2.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +oxygen atoms count | 3.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of atoms | 47.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of hydrogen bond acceptors | 7.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +total number of hydrogen bond donors | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +first PMI | 0.0118 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +second principal moments ratio (PMI) | 0.0051 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +2nd principal moments ratio (PMI) | 0.0072 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +the deviation of a surface or object from a perfect sphere | 0.2697 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +eccentricity of a molecule | 0.9250 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +first normalized principal moments ratio | 0.3800 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +second normalized principal moments ratio | 0.7099 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +root-mean-square distance of the atoms from its center of mass | 3.8955 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +spherocity index of a molecule | 0.1553 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of unique environments for carbon | 18.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of unique environments for hydrogen | 10.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +unique canonical nitrogen rankings | 2.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of unique environments for oxygen | 3.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +unique canonical phosphorus rankings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +unique canonical sulfur rankings | 2.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of unique environments for fluorine | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of unique environments for chlorine | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of unique environments for bromine | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of unique environments for iodine | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of carboxyl groups | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +carbonyl group count | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +ether group count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of alkanol groups | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of thiol groups | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +halogen group count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +amine group count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +amide group count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +ketone group count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is carboxyl group present | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is carbonyl group present | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain ether group | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain alkanol group | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain thiol group | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain halogen group | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain amine group | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is amide group present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain ketone group | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +cyclopropane rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +spiropentane rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +cyclobutane rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +cyclopentane rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +furan rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of thiophene rings | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +pyrrole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +2h-pyrrole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +3h-pyrrole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of pyrazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +2h-imidazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,2,3-triazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,2,4-triazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,2-dithiole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,3-dithiole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of isoxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of oxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +thiazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of isothiazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,2,4-oxadiazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,2,4-dioxazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,3-oxathiole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +benzene rings count | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +cyclohexane rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 2h-pyran rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 4h-pyran rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +4h-pyran-4-one rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,2-dioxin rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,3-dioxin rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of pyridine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of pyridazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +pyrimidine rings count | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +pyrazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +piperazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,3,5-triazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,2,4-triazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,2,3-triazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +2h-1,3-oxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +6h-1,3-oxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +6h-1,2-oxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,4-oxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +2h-1,2-oxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,3,5-oxadiazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of morpholine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of azepine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +oxepin rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of thiepin rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +indene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +2h-indene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of benzofuran rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of isobenzofuran rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +benzo-b-thiophene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of benzo-c-thiophene rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of indole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 3h-indole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1h-indole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of indazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of benzisoxazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +benzoxazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +2,1-benzisoxazole rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +naphthalene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of octahydronaphthalene rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +2h-1-benzopyran rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of quinoline rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of isoquinoline rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +cinnoline rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of quinazoline rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,8-napthyhridine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,7-napththyridine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1,5-napththridine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +anthracene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of phenanthrene rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +phenalene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +fluorene rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of carbazole rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of xanthene rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of acridine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +norpinane rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of 7h-purine rings | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +steroid-ring-system rings count | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is cyclopropane ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain spiropentane rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain cyclobutane rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is cyclopentane ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is furan ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is thiophene ring present | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain pyrrole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain pyrazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,2,3-triazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,2,4-triazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,2-dithiole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,3-dithiole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain isoxazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is oxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is thiazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain isothiazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is benzene ring present | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is cyclohexane ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 2h-pyran ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 4h-pyran ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain pyridine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain pyridazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain pyrimidine rin | 1.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain piperazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,2,4-triazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,4-oxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain morpholine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is azepine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain oxepin rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is thiepin ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain indene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 2h-indene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain benzofuran rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is benzo-b-thiophene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is benzo-c-thiophene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain indole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1h-indole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain indazole rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is benzisoxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is benzoxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain naphthalene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain quinoline rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is isoquinoline ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is cinnoline ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is quinazoline ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,8-napthyhridine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1,5-napththridine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is anthracene ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain phenalene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain fluorene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is carbazole ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain xanthene rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain acridine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +is norpinane ring present | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1 +number of single bonds | 44.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of double bonds | 3.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +total number of triple bonds | 2.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of quadruple bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +quintuple bonds count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of hextuple bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of one and a half bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +total number of two and a half bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of three and a half bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of four and a half bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of five and a half bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +total number of aromatic bonds | 12.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +ionic bonds count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of hydrogen bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +total number of three-center bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of dative one-electron bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of dative two-electron bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +total number of zero-order bonds | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +total number of bonds | 61.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +rotable bonds count | 13.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +total number of valence electrons | 180.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +mass of a molecule | 0.1407 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +carbon atoms ratio | 0.4237 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +ratio of hydrogen atoms | 0.4068 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +percent of nitrogen atoms | 0.0678 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +percent of oxygen atoms | 0.0847 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +total number of carbon atoms | 25.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +hydrogen atoms count | 24.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +total number of nitrogen atoms | 4.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +total number of oxygen atoms | 5.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of atoms | 59.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +total number of hydrogen bond acceptors | 10.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of hydrogen bond donors | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1st principal moments ratio | 0.0145 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +second PMI | 0.0096 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +2nd principal moments ratio (PMI) | 0.0107 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +asphericity of a molecule | 0.2860 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +eccentricity | 0.9504 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +first normalized principal moments ratio | 0.3109 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +second normalized principal moments ratio | 0.8883 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +radius of gyration of a molecule | 4.4169 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +spherocity index of a molecule | 0.3126 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of unique environments for carbon | 25.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of unique environments for hydrogen | 13.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +unique canonical nitrogen rankings | 4.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of unique environments for oxygen | 5.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +unique canonical phosphorus rankings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of unique environments for sulfur | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of unique environments for fluorine | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +unique canonical chlorine rankings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of unique environments for bromine | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of unique environments for iodine | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of carboxyl groups | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of CO groups | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of C4H10O groups | 4.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of alkanol groups | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of HSR groups | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +halogen group count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of amine groups | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of amide groups | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +ketone group count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is carboxyl group present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain carbonyl group | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is ether group present | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is alkanol group present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain thiol group | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is halogen group present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is amine group present | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is amide group present | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is ketone group present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +cyclopropane rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of spiropentane rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of cyclobutane rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of cyclopentane rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +furan rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of thiophene rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of pyrrole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 2h-pyrrole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +3h-pyrrole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of pyrazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 2h-imidazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1,2,3-triazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,2,4-triazole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,2-dithiole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,3-dithiole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +3h-1,2-oxathiole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +isoxazole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of oxazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +thiazole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of isothiazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1,2,3-oxadiazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1,2,4-oxadiazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,2,5-oxadiazole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,3,4-oxadiazole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,2,3,5-oxatriazole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,2,4-dioxazole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,3,2-dioxazole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1,3,4-dioxazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,3-oxathiole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of benzene rings | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of cyclohexane rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +2h-pyran rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 4h-pyran rings | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 2h-pyran-2-one rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 4h-pyran-4-one rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1,2-dioxin rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,3-dioxin rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of pyridine rings | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of pyridazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +pyrimidine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +pyrazine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of piperazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,3,5-triazine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1,2,4-triazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,2,3-triazine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 4h-1,2-oxazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +2h-1,3-oxazine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 6h-1,3-oxazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 6h-1,2-oxazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,4-oxazine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +2h-1,2-oxazine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 4h-1,4-oxazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1,2,5-oxathiazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,2,6-oxathiazine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,2,4-oxadiazine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1,3,5-oxadiazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +morpholine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +azepine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +oxepin rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +thiepin rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +4h-1,2-diazepine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +indene rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 2h-indene rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of benzofuran rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of isobenzofuran rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of benzo-b-thiophene rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of benzo-c-thiophene rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +indole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +3h-indole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1h-indole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of cyclopenta-b-pyridine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of indazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +benzisoxazole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +benzoxazole rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 2,1-benzisoxazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +naphthalene rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of octahydronaphthalene rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 2h-1-benzopyran rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +2h-1-benzopyran-2-one rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +3h-2-benzopyran-1-one rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +quinoline rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of isoquinoline rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of cinnoline rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +quinazoline rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,8-napthyhridine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,7-napththyridine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,5-napththridine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +1,6-napthyridine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 2h-1,3-benzoxazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +2h-1,4-benzoxazine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 1h-2,3-benzoxazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 4h-3,1-benzoxazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 2h-1,2-benzoxazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of 4h-1,3-benzoxazine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of anthracene rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of phenanthrene rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +phenalene rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of fluorene rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of carbazole rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +xanthene rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +number of acridine rings | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +norpinane rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +7h-purine rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +steroid-ring-system rings count | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is cyclopropane ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain spiropentane rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain cyclobutane rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is cyclopentane ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain furan rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is thiophene ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is pyrrole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 2h-pyrrole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 3h-pyrrole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is pyrazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 2h-imidazole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,2,3-triazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,2,4-triazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,2-dithiole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,3-dithiole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is isoxazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain oxazole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain thiazole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain isothiazole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,2,3-oxadiazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,2,4-oxadiazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,2,4-dioxazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,3,2-dioxazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,3,4-dioxazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is benzene ring present | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is cyclohexane ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 2h-pyran ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 4h-pyran rin | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 2h-pyran-2-one ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,2-dioxin ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,3-dioxin ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain pyridine rin | 1.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain pyridazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is pyrimidine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is pyrazine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is piperazine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,2,3-triazine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,4-oxazine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,2,4-oxadiazine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,3,5-oxadiazine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain morpholine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is azepine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is oxepin ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain thiepin rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 4h-1,2-diazepine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is indene ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 2h-indene ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain benzofuran rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain isobenzofuran rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is benzo-c-thiophene ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is indole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 3h-indole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1h-indole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is indazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is benzisoxazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is benzoxazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain naphthalene rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain octahydronaphthalene rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain quinoline rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain isoquinoline rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is cinnoline ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain quinazoline rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,5-napththridine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 1h-2,3-benzoxazine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 4h-3,1-benzoxazine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is 2h-1,2-benzoxazine ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain anthracene rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is phenanthrene ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is phenalene ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain fluorene rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is carbazole ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is xanthene ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain acridine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +is norpinane ring present | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain 7h-purine rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +does the molecule contain steroid-ring-system rin | 0.0000 | CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC +single bonds count | 79.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +total number of double bonds | 4.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +triple bonds count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +total number of quadruple bonds | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +total number of quintuple bonds | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +total number of hextuple bonds | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of one and a half bonds | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of two and a half bonds | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of three and a half bonds | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +four and a half bonds count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of five and a half bonds | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of aromatic bonds | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +ionic bonds count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +hydrogen bonds count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of three-center bonds | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +dative one-electron bonds count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +dative two-electron bonds count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +zero-order bonds count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of bonds | 83.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +total number of rotable bonds | 14.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +total number of valence electrons | 190.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +molecular weight | 0.1343 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +ratio of carbon atoms | 0.3750 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +percent of hydrogen atoms | 0.5750 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +percent of nitrogen atoms | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +percent of oxygen atoms | 0.0500 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +total number of carbon atoms | 30.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +total number of hydrogen atoms | 46.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +total number of nitrogen atoms | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of oxygen atoms | 4.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +atoms count | 80.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +total number of hydrogen bond acceptors | 4.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of hydrogen bond donors | 2.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +first principal moments ratio | 0.0140 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +second PMI | 0.0117 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +2nd principal moments ratio (PMI) | 0.0135 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +the deviation of a surface or object from a perfect sphere | 0.5357 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +eccentricity | 0.9709 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +first NPR | 0.2395 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +second NPR | 0.8562 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +RMS distance of the molecule's atoms from its center of mass | 4.9450 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +spherocity index | 0.2088 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of unique environments for carbon | 30.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of unique environments for hydrogen | 24.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +unique canonical nitrogen rankings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of unique environments for oxygen | 4.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +unique canonical phosphorus rankings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +unique canonical sulfur rankings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +unique canonical fluorine rankings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of unique environments for chlorine | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of unique environments for bromine | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +unique canonical iodine rankings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of carboxyl groups | 2.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of carbonyl groups | 2.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +ether group count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of alkanol groups | 2.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +thiol group count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +halogen group count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +amine group count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of amide groups | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +ketone group count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is carboxyl group present | 1.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain carbonyl group | 1.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is ether group present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain alkanol group | 1.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is thiol group present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain halogen group | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is amine group present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is amide group present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain ketone group | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +cyclopropane rings count | 1.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of spiropentane rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +cyclobutane rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +cyclopentane rings count | 1.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of furan rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of thiophene rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of pyrrole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 2h-pyrrole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +3h-pyrrole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of pyrazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 2h-imidazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,2,3-triazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,2,4-triazole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,2-dithiole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,3-dithiole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 3h-1,2-oxathiole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of isoxazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of oxazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +thiazole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +isothiazole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,2,3-oxadiazole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,2,4-oxadiazole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,2,5-oxadiazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,3,4-oxadiazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,2,3,4-oxatriazole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,2,3,5-oxatriazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +3h-1,2,3-dioxazole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,2,4-dioxazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,3,2-dioxazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,3,4-dioxazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,3-oxathiole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of benzene rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +cyclohexane rings count | 2.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +2h-pyran rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +4h-pyran rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 2h-pyran-2-one rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +4h-pyran-4-one rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,2-dioxin rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,3-dioxin rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +pyridine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +pyridazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +pyrimidine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +pyrazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +piperazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,3,5-triazine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,2,4-triazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,2,3-triazine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 4h-1,2-oxazine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +2h-1,3-oxazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +6h-1,3-oxazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +6h-1,2-oxazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,4-oxazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +2h-1,2-oxazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +4h-1,4-oxazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,2,5-oxathiazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,2,6-oxathiazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,2,4-oxadiazine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,3,5-oxadiazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +morpholine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of azepine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +oxepin rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of thiepin rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +4h-1,2-diazepine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +indene rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 2h-indene rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of benzofuran rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +isobenzofuran rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +benzo-b-thiophene rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of benzo-c-thiophene rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of indole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 3h-indole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1h-indole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of cyclopenta-b-pyridine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +pyrano-3,4-b--pyrrole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of indazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of benzisoxazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of benzoxazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +2,1-benzisoxazole rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +naphthalene rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +octahydronaphthalene rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +2h-1-benzopyran rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 2h-1-benzopyran-2-one rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 4h-1-benzopyran-4-one rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1h-2-benzopyran-1-one rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 3h-2-benzopyran-1-one rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +quinoline rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of isoquinoline rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +cinnoline rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of quinazoline rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +1,8-napthyhridine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,7-napththyridine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,5-napththridine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1,6-napthyridine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 2h-1,3-benzoxazine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 2h-1,4-benzoxazine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 1h-2,3-benzoxazine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 4h-3,1-benzoxazine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +2h-1,2-benzoxazine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 4h-1,3-benzoxazine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of anthracene rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +phenanthrene rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +phenalene rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +fluorene rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of carbazole rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +xanthene rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +acridine rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +norpinane rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of 7h-purine rings | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +steroid-ring-system rings count | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is cyclopropane ring present | 1.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is spiropentane ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain cyclobutane rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is cyclopentane ring present | 1.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain furan rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain thiophene rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is pyrrole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 2h-pyrrole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 3h-pyrrole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain pyrazole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 2h-imidazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,2,3-triazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,2,4-triazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,2-dithiole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,3-dithiole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain isoxazole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain oxazole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain thiazole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is isothiazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,2,4-dioxazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,3,2-dioxazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,3,4-dioxazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,3-oxathiole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is benzene ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is cyclohexane ring present | 1.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 2h-pyran rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 4h-pyran rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,2-dioxin ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,3-dioxin rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is pyridine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is pyridazine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain pyrimidine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is pyrazine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain piperazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,3,5-triazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,2,4-triazine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,2,3-triazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 4h-1,2-oxazine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 6h-1,3-oxazine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,4-oxazine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 2h-1,2-oxazine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 4h-1,4-oxazine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,2,6-oxathiazine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain morpholine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain azepine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is oxepin ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain thiepin rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain indene rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 2h-indene rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain benzofuran rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain isobenzofuran rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain benzo-b-thiophene rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is benzo-c-thiophene ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain indole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 3h-indole rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1h-indole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is indazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is benzisoxazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is benzoxazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 2,1-benzisoxazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain naphthalene rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is octahydronaphthalene ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 2h-1-benzopyran ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 4h-1-benzopyran-4-one ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1h-2-benzopyran-1-one ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 3h-2-benzopyran-1-one ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is quinoline ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain isoquinoline rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is cinnoline ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain quinazoline rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,7-napththyridine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 1,5-napththridine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1,6-napthyridine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 2h-1,2-benzoxazine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain anthracene rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain phenanthrene rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is phenalene ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is fluorene ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is carbazole ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain xanthene rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is acridine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +does the molecule contain norpinane rin | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is 7h-purine ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +is steroid-ring-system ring present | 0.0000 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O +number of single bonds | 45.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of double bonds | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of triple bonds | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of quadruple bonds | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of quintuple bonds | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +hextuple bonds count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of one and a half bonds | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of two and a half bonds | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of three and a half bonds | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +four and a half bonds count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +five and a half bonds count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of aromatic bonds | 12.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of ionic bonds | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +hydrogen bonds count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +three-center bonds count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +dative one-electron bonds count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +dative two-electron bonds count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +zero-order bonds count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of bonds | 58.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +rotable bonds count | 13.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of valence electrons | 164.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +mass of a molecule | 0.1256 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +carbon atoms ratio | 0.3684 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +hydrogen atoms ratio | 0.4737 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +ratio of nitrogen atoms | 0.0702 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +ratio of oxygen atoms | 0.0175 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of carbon atoms | 21.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of hydrogen atoms | 27.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of nitrogen atoms | 4.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of oxygen atoms | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of atoms | 57.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of hydrogen bond acceptors | 5.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of hydrogen bond donors | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1st principal moments ratio | 0.0133 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +2nd principal moments ratio | 0.0128 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +third PMI | 0.0152 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +asphericity of a molecule | 0.2917 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +eccentricity | 0.9792 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +first normalized principal moments ratio | 0.2029 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +second normalized principal moments ratio | 0.8344 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +RMS distance of the molecule's atoms from its center of mass | 5.3434 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +closeness to a perfect sphere | 0.0835 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +unique canonical carbon rankings | 17.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of unique environments for hydrogen | 12.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of unique environments for nitrogen | 4.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of unique environments for oxygen | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +unique canonical phosphorus rankings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +unique canonical sulfur rankings | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of unique environments for fluorine | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +unique canonical chlorine rankings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of unique environments for bromine | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +unique canonical iodine rankings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of CHO2 groups | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of CO groups | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of C4H10O groups | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of alkanol groups | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +thiol group count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +halogen group count | 3.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of amine groups | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +amide group count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of ketone groups | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain carboxyl group | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is carbonyl group present | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is ether group present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is alkanol group present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain thiol group | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain halogen group | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is amine group present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain amide group | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is ketone group present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +cyclopropane rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of spiropentane rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +cyclobutane rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of cyclopentane rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of furan rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +thiophene rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of pyrrole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +2h-pyrrole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +3h-pyrrole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of pyrazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 2h-imidazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,2,3-triazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1,2,4-triazole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1,2-dithiole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,3-dithiole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +3h-1,2-oxathiole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of isoxazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of oxazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +thiazole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of isothiazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,2,5-oxadiazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,3,4-oxadiazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1,2,3,4-oxatriazole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +3h-1,2,3-dioxazole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1,2,4-dioxazole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1,3,2-dioxazole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,3,4-dioxazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,3-oxathiole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +benzene rings count | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +cyclohexane rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +2h-pyran rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 4h-pyran rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +2h-pyran-2-one rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 4h-pyran-4-one rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,2-dioxin rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,3-dioxin rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of pyridine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +pyridazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +pyrimidine rings count | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +pyrazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of piperazine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1,3,5-triazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,2,4-triazine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,2,3-triazine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +4h-1,2-oxazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 2h-1,3-oxazine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +6h-1,3-oxazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +6h-1,2-oxazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,4-oxazine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 2h-1,2-oxazine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 4h-1,4-oxazine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1,2,5-oxathiazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1,2,6-oxathiazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1,3,5-oxadiazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +morpholine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of azepine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of oxepin rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of thiepin rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +4h-1,2-diazepine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +indene rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 2h-indene rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +benzofuran rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of isobenzofuran rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +benzo-b-thiophene rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +benzo-c-thiophene rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of indole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 3h-indole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1h-indole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of cyclopenta-b-pyridine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of indazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +benzisoxazole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +benzoxazole rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 2,1-benzisoxazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +naphthalene rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +octahydronaphthalene rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 2h-1-benzopyran rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +quinoline rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +isoquinoline rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +cinnoline rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +quinazoline rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1,8-napthyhridine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,7-napththyridine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,5-napththridine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 1,6-napthyridine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +2h-1,3-benzoxazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +2h-1,4-benzoxazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +1h-2,3-benzoxazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +2h-1,2-benzoxazine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of anthracene rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of phenanthrene rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +phenalene rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +fluorene rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of carbazole rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of xanthene rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of acridine rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of norpinane rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +7h-purine rings count | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +number of steroid-ring-system rings | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is cyclopropane ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is spiropentane ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is cyclobutane ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain cyclopentane rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is furan ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is thiophene ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is pyrrole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 2h-pyrrole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain pyrazole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 2h-imidazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,2,3-triazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,2,4-triazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,2-dithiole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is isoxazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain oxazole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain thiazole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is isothiazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,3,2-dioxazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,3,4-dioxazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,3-oxathiole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain benzene rin | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain cyclohexane rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 2h-pyran rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 4h-pyran ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 2h-pyran-2-one ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,3-dioxin ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is pyridine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain pyridazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is pyrimidine ring present | 1.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain pyrazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is piperazine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,2,3-triazine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 2h-1,3-oxazine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 6h-1,3-oxazine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 2h-1,2-oxazine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,2,6-oxathiazine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is morpholine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain azepine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain oxepin rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain thiepin rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 4h-1,2-diazepine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain indene rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 2h-indene ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is benzofuran ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain isobenzofuran rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is benzo-c-thiophene ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is indole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 3h-indole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1h-indole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is cyclopenta-b-pyridine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain indazole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain benzisoxazole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain benzoxazole rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 2,1-benzisoxazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is naphthalene ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is octahydronaphthalene ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 2h-1-benzopyran ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain quinoline rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is isoquinoline ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain cinnoline rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain quinazoline rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,7-napththyridine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 1,6-napthyridine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain anthracene rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is phenanthrene ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is phenalene ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain fluorene rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is carbazole ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain xanthene rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is acridine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +does the molecule contain norpinane rin | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is 7h-purine ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +is steroid-ring-system ring present | 0.0000 | CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 +total number of single bonds | 18.0000 | COCC12CC1N=CO2 +double bonds count | 1.0000 | COCC12CC1N=CO2 +total number of triple bonds | 0.0000 | COCC12CC1N=CO2 +number of quadruple bonds | 0.0000 | COCC12CC1N=CO2 +total number of quintuple bonds | 0.0000 | COCC12CC1N=CO2 +hextuple bonds count | 0.0000 | COCC12CC1N=CO2 +number of one and a half bonds | 0.0000 | COCC12CC1N=CO2 +number of two and a half bonds | 0.0000 | COCC12CC1N=CO2 +three and a half bonds count | 0.0000 | COCC12CC1N=CO2 +total number of four and a half bonds | 0.0000 | COCC12CC1N=CO2 +number of five and a half bonds | 0.0000 | COCC12CC1N=CO2 +total number of aromatic bonds | 0.0000 | COCC12CC1N=CO2 +number of ionic bonds | 0.0000 | COCC12CC1N=CO2 +total number of hydrogen bonds | 0.0000 | COCC12CC1N=CO2 +total number of three-center bonds | 0.0000 | COCC12CC1N=CO2 +number of dative one-electron bonds | 0.0000 | COCC12CC1N=CO2 +number of dative two-electron bonds | 0.0000 | COCC12CC1N=CO2 +zero-order bonds count | 0.0000 | COCC12CC1N=CO2 +total number of bonds | 19.0000 | COCC12CC1N=CO2 +number of rotable bonds | 3.0000 | COCC12CC1N=CO2 +number of valence electrons | 50.0000 | COCC12CC1N=CO2 +molecular weight | 0.0350 | COCC12CC1N=CO2 +ratio of carbon atoms | 0.3333 | COCC12CC1N=CO2 +ratio of hydrogen atoms | 0.5000 | COCC12CC1N=CO2 +percent of nitrogen atoms | 0.0556 | COCC12CC1N=CO2 +percent of oxygen atoms | 0.1111 | COCC12CC1N=CO2 +total number of carbon atoms | 6.0000 | COCC12CC1N=CO2 +number of hydrogen atoms | 9.0000 | COCC12CC1N=CO2 +nitrogen atoms count | 1.0000 | COCC12CC1N=CO2 +total number of oxygen atoms | 2.0000 | COCC12CC1N=CO2 +number of atoms | 18.0000 | COCC12CC1N=CO2 +total number of hydrogen bond acceptors | 3.0000 | COCC12CC1N=CO2 +hydrogen bond donors count | 0.0000 | COCC12CC1N=CO2 +first principal moments ratio | 0.0006 | COCC12CC1N=CO2 +2nd principal moments ratio | 0.0006 | COCC12CC1N=CO2 +third principal moments ratio | 0.0007 | COCC12CC1N=CO2 +the geometric deviation of a TRISO particle from a perfect sphere | 0.4863 | COCC12CC1N=CO2 +eccentricity | 0.9761 | COCC12CC1N=CO2 +first normalized principal moments ratio | 0.2171 | COCC12CC1N=CO2 +second normalized principal moments ratio | 0.9057 | COCC12CC1N=CO2 +radius of gyration of a molecule | 2.1461 | COCC12CC1N=CO2 +closeness to a perfect sphere | 0.2823 | COCC12CC1N=CO2 +number of unique environments for carbon | 6.0000 | COCC12CC1N=CO2 +unique canonical hydrogen rankings | 5.0000 | COCC12CC1N=CO2 +unique canonical nitrogen rankings | 1.0000 | COCC12CC1N=CO2 +unique canonical oxygen rankings | 2.0000 | COCC12CC1N=CO2 +number of unique environments for phosphorus | 0.0000 | COCC12CC1N=CO2 +unique canonical sulfur rankings | 0.0000 | COCC12CC1N=CO2 +number of unique environments for fluorine | 0.0000 | COCC12CC1N=CO2 +number of unique environments for chlorine | 0.0000 | COCC12CC1N=CO2 +unique canonical bromine rankings | 0.0000 | COCC12CC1N=CO2 +number of unique environments for iodine | 0.0000 | COCC12CC1N=CO2 +number of carboxyl groups | 0.0000 | COCC12CC1N=CO2 +number of carbonyl groups | 0.0000 | COCC12CC1N=CO2 +number of C4H10O groups | 2.0000 | COCC12CC1N=CO2 +number of alkanol groups | 0.0000 | COCC12CC1N=CO2 +number of thiol groups | 0.0000 | COCC12CC1N=CO2 +halogen group count | 0.0000 | COCC12CC1N=CO2 +amine group count | 0.0000 | COCC12CC1N=CO2 +amide group count | 0.0000 | COCC12CC1N=CO2 +ketone group count | 0.0000 | COCC12CC1N=CO2 +is carboxyl group present | 0.0000 | COCC12CC1N=CO2 +is carbonyl group present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain ether group | 1.0000 | COCC12CC1N=CO2 +does the molecule contain alkanol group | 0.0000 | COCC12CC1N=CO2 +is thiol group present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain halogen group | 0.0000 | COCC12CC1N=CO2 +is amine group present | 0.0000 | COCC12CC1N=CO2 +is amide group present | 0.0000 | COCC12CC1N=CO2 +is ketone group present | 0.0000 | COCC12CC1N=CO2 +number of cyclopropane rings | 1.0000 | COCC12CC1N=CO2 +number of spiropentane rings | 0.0000 | COCC12CC1N=CO2 +number of cyclobutane rings | 0.0000 | COCC12CC1N=CO2 +number of cyclopentane rings | 0.0000 | COCC12CC1N=CO2 +number of furan rings | 0.0000 | COCC12CC1N=CO2 +number of thiophene rings | 0.0000 | COCC12CC1N=CO2 +pyrrole rings count | 0.0000 | COCC12CC1N=CO2 +2h-pyrrole rings count | 0.0000 | COCC12CC1N=CO2 +number of 3h-pyrrole rings | 0.0000 | COCC12CC1N=CO2 +number of pyrazole rings | 0.0000 | COCC12CC1N=CO2 +number of 2h-imidazole rings | 0.0000 | COCC12CC1N=CO2 +1,2,3-triazole rings count | 0.0000 | COCC12CC1N=CO2 +number of 1,2,4-triazole rings | 0.0000 | COCC12CC1N=CO2 +1,2-dithiole rings count | 0.0000 | COCC12CC1N=CO2 +number of 1,3-dithiole rings | 0.0000 | COCC12CC1N=CO2 +number of 3h-1,2-oxathiole rings | 0.0000 | COCC12CC1N=CO2 +isoxazole rings count | 0.0000 | COCC12CC1N=CO2 +number of oxazole rings | 0.0000 | COCC12CC1N=CO2 +number of thiazole rings | 0.0000 | COCC12CC1N=CO2 +number of isothiazole rings | 0.0000 | COCC12CC1N=CO2 +number of 1,2,3-oxadiazole rings | 0.0000 | COCC12CC1N=CO2 +1,2,4-oxadiazole rings count | 0.0000 | COCC12CC1N=CO2 +number of 1,2,5-oxadiazole rings | 0.0000 | COCC12CC1N=CO2 +number of 1,3,4-oxadiazole rings | 0.0000 | COCC12CC1N=CO2 +number of 1,2,3,4-oxatriazole rings | 0.0000 | COCC12CC1N=CO2 +number of 1,2,3,5-oxatriazole rings | 0.0000 | COCC12CC1N=CO2 +3h-1,2,3-dioxazole rings count | 0.0000 | COCC12CC1N=CO2 +1,2,4-dioxazole rings count | 0.0000 | COCC12CC1N=CO2 +1,3,2-dioxazole rings count | 0.0000 | COCC12CC1N=CO2 +1,3,4-dioxazole rings count | 0.0000 | COCC12CC1N=CO2 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COCC12CC1N=CO2 +1,3-oxathiole rings count | 0.0000 | COCC12CC1N=CO2 +number of benzene rings | 0.0000 | COCC12CC1N=CO2 +cyclohexane rings count | 0.0000 | COCC12CC1N=CO2 +2h-pyran rings count | 0.0000 | COCC12CC1N=CO2 +4h-pyran rings count | 0.0000 | COCC12CC1N=CO2 +number of 2h-pyran-2-one rings | 0.0000 | COCC12CC1N=CO2 +number of 4h-pyran-4-one rings | 0.0000 | COCC12CC1N=CO2 +number of 1,2-dioxin rings | 0.0000 | COCC12CC1N=CO2 +1,3-dioxin rings count | 0.0000 | COCC12CC1N=CO2 +number of pyridine rings | 0.0000 | COCC12CC1N=CO2 +pyridazine rings count | 0.0000 | COCC12CC1N=CO2 +number of pyrimidine rings | 0.0000 | COCC12CC1N=CO2 +pyrazine rings count | 0.0000 | COCC12CC1N=CO2 +number of piperazine rings | 0.0000 | COCC12CC1N=CO2 +number of 1,3,5-triazine rings | 0.0000 | COCC12CC1N=CO2 +number of 1,2,4-triazine rings | 0.0000 | COCC12CC1N=CO2 +number of 1,2,3-triazine rings | 0.0000 | COCC12CC1N=CO2 +4h-1,2-oxazine rings count | 0.0000 | COCC12CC1N=CO2 +2h-1,3-oxazine rings count | 0.0000 | COCC12CC1N=CO2 +6h-1,3-oxazine rings count | 0.0000 | COCC12CC1N=CO2 +6h-1,2-oxazine rings count | 0.0000 | COCC12CC1N=CO2 +number of 1,4-oxazine rings | 0.0000 | COCC12CC1N=CO2 +2h-1,2-oxazine rings count | 0.0000 | COCC12CC1N=CO2 +4h-1,4-oxazine rings count | 0.0000 | COCC12CC1N=CO2 +1,2,5-oxathiazine rings count | 0.0000 | COCC12CC1N=CO2 +1,2,6-oxathiazine rings count | 0.0000 | COCC12CC1N=CO2 +1,2,4-oxadiazine rings count | 0.0000 | COCC12CC1N=CO2 +number of 1,3,5-oxadiazine rings | 0.0000 | COCC12CC1N=CO2 +number of morpholine rings | 0.0000 | COCC12CC1N=CO2 +number of azepine rings | 0.0000 | COCC12CC1N=CO2 +oxepin rings count | 0.0000 | COCC12CC1N=CO2 +thiepin rings count | 0.0000 | COCC12CC1N=CO2 +number of 4h-1,2-diazepine rings | 0.0000 | COCC12CC1N=CO2 +number of indene rings | 0.0000 | COCC12CC1N=CO2 +2h-indene rings count | 0.0000 | COCC12CC1N=CO2 +number of benzofuran rings | 0.0000 | COCC12CC1N=CO2 +isobenzofuran rings count | 0.0000 | COCC12CC1N=CO2 +benzo-b-thiophene rings count | 0.0000 | COCC12CC1N=CO2 +number of benzo-c-thiophene rings | 0.0000 | COCC12CC1N=CO2 +indole rings count | 0.0000 | COCC12CC1N=CO2 +number of 3h-indole rings | 0.0000 | COCC12CC1N=CO2 +number of 1h-indole rings | 0.0000 | COCC12CC1N=CO2 +number of cyclopenta-b-pyridine rings | 0.0000 | COCC12CC1N=CO2 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COCC12CC1N=CO2 +indazole rings count | 0.0000 | COCC12CC1N=CO2 +number of benzisoxazole rings | 0.0000 | COCC12CC1N=CO2 +number of benzoxazole rings | 0.0000 | COCC12CC1N=CO2 +2,1-benzisoxazole rings count | 0.0000 | COCC12CC1N=CO2 +naphthalene rings count | 0.0000 | COCC12CC1N=CO2 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COCC12CC1N=CO2 +number of octahydronaphthalene rings | 0.0000 | COCC12CC1N=CO2 +number of 2h-1-benzopyran rings | 0.0000 | COCC12CC1N=CO2 +2h-1-benzopyran-2-one rings count | 0.0000 | COCC12CC1N=CO2 +4h-1-benzopyran-4-one rings count | 0.0000 | COCC12CC1N=CO2 +1h-2-benzopyran-1-one rings count | 0.0000 | COCC12CC1N=CO2 +3h-2-benzopyran-1-one rings count | 0.0000 | COCC12CC1N=CO2 +number of quinoline rings | 0.0000 | COCC12CC1N=CO2 +number of isoquinoline rings | 0.0000 | COCC12CC1N=CO2 +number of cinnoline rings | 0.0000 | COCC12CC1N=CO2 +quinazoline rings count | 0.0000 | COCC12CC1N=CO2 +1,8-napthyhridine rings count | 0.0000 | COCC12CC1N=CO2 +1,7-napththyridine rings count | 0.0000 | COCC12CC1N=CO2 +1,5-napththridine rings count | 0.0000 | COCC12CC1N=CO2 +1,6-napthyridine rings count | 0.0000 | COCC12CC1N=CO2 +number of 2h-1,3-benzoxazine rings | 0.0000 | COCC12CC1N=CO2 +number of 2h-1,4-benzoxazine rings | 0.0000 | COCC12CC1N=CO2 +number of 1h-2,3-benzoxazine rings | 0.0000 | COCC12CC1N=CO2 +number of 4h-3,1-benzoxazine rings | 0.0000 | COCC12CC1N=CO2 +2h-1,2-benzoxazine rings count | 0.0000 | COCC12CC1N=CO2 +number of 4h-1,3-benzoxazine rings | 0.0000 | COCC12CC1N=CO2 +anthracene rings count | 0.0000 | COCC12CC1N=CO2 +phenanthrene rings count | 0.0000 | COCC12CC1N=CO2 +number of phenalene rings | 0.0000 | COCC12CC1N=CO2 +number of fluorene rings | 0.0000 | COCC12CC1N=CO2 +number of carbazole rings | 0.0000 | COCC12CC1N=CO2 +xanthene rings count | 0.0000 | COCC12CC1N=CO2 +number of acridine rings | 0.0000 | COCC12CC1N=CO2 +norpinane rings count | 0.0000 | COCC12CC1N=CO2 +7h-purine rings count | 0.0000 | COCC12CC1N=CO2 +steroid-ring-system rings count | 0.0000 | COCC12CC1N=CO2 +does the molecule contain cyclopropane rin | 1.0000 | COCC12CC1N=CO2 +is spiropentane ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain cyclobutane rin | 0.0000 | COCC12CC1N=CO2 +is cyclopentane ring present | 0.0000 | COCC12CC1N=CO2 +is furan ring present | 0.0000 | COCC12CC1N=CO2 +is thiophene ring present | 0.0000 | COCC12CC1N=CO2 +is pyrrole ring present | 0.0000 | COCC12CC1N=CO2 +is 2h-pyrrole ring present | 0.0000 | COCC12CC1N=CO2 +is 3h-pyrrole ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain pyrazole rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 2h-imidazole rin | 0.0000 | COCC12CC1N=CO2 +is 1,2,3-triazole ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,2-dithiole rin | 0.0000 | COCC12CC1N=CO2 +is 1,3-dithiole ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COCC12CC1N=CO2 +is isoxazole ring present | 0.0000 | COCC12CC1N=CO2 +is oxazole ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain thiazole rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain isothiazole rin | 0.0000 | COCC12CC1N=CO2 +is 1,2,3-oxadiazole ring present | 0.0000 | COCC12CC1N=CO2 +is 1,2,4-oxadiazole ring present | 0.0000 | COCC12CC1N=CO2 +is 1,2,5-oxadiazole ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COCC12CC1N=CO2 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COCC12CC1N=CO2 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COCC12CC1N=CO2 +is 1,3,4-dioxazole ring present | 0.0000 | COCC12CC1N=CO2 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COCC12CC1N=CO2 +is 1,3-oxathiole ring present | 0.0000 | COCC12CC1N=CO2 +is benzene ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain cyclohexane rin | 0.0000 | COCC12CC1N=CO2 +is 2h-pyran ring present | 0.0000 | COCC12CC1N=CO2 +is 4h-pyran ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COCC12CC1N=CO2 +is 4h-pyran-4-one ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,2-dioxin rin | 0.0000 | COCC12CC1N=CO2 +is 1,3-dioxin ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain pyridine rin | 0.0000 | COCC12CC1N=CO2 +is pyridazine ring present | 0.0000 | COCC12CC1N=CO2 +is pyrimidine ring present | 0.0000 | COCC12CC1N=CO2 +is pyrazine ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain piperazine rin | 0.0000 | COCC12CC1N=CO2 +is 1,3,5-triazine ring present | 0.0000 | COCC12CC1N=CO2 +is 1,2,4-triazine ring present | 0.0000 | COCC12CC1N=CO2 +is 1,2,3-triazine ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COCC12CC1N=CO2 +is 6h-1,3-oxazine ring present | 0.0000 | COCC12CC1N=CO2 +is 6h-1,2-oxazine ring present | 0.0000 | COCC12CC1N=CO2 +is 1,4-oxazine ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COCC12CC1N=CO2 +is 4h-1,4-oxazine ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COCC12CC1N=CO2 +is 1,2,6-oxathiazine ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COCC12CC1N=CO2 +is 1,3,5-oxadiazine ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain morpholine rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain azepine rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain oxepin rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain thiepin rin | 0.0000 | COCC12CC1N=CO2 +is 4h-1,2-diazepine ring present | 0.0000 | COCC12CC1N=CO2 +is indene ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 2h-indene rin | 0.0000 | COCC12CC1N=CO2 +is benzofuran ring present | 0.0000 | COCC12CC1N=CO2 +is isobenzofuran ring present | 0.0000 | COCC12CC1N=CO2 +is benzo-b-thiophene ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain benzo-c-thiophene rin | 0.0000 | COCC12CC1N=CO2 +is indole ring present | 0.0000 | COCC12CC1N=CO2 +is 3h-indole ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1h-indole rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COCC12CC1N=CO2 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain indazole rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain benzisoxazole rin | 0.0000 | COCC12CC1N=CO2 +is benzoxazole ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COCC12CC1N=CO2 +is naphthalene ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COCC12CC1N=CO2 +is octahydronaphthalene ring present | 0.0000 | COCC12CC1N=CO2 +is 2h-1-benzopyran ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COCC12CC1N=CO2 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COCC12CC1N=CO2 +is 3h-2-benzopyran-1-one ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain quinoline rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain isoquinoline rin | 0.0000 | COCC12CC1N=CO2 +is cinnoline ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain quinazoline rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COCC12CC1N=CO2 +is 1,7-napththyridine ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,5-napththridine rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COCC12CC1N=CO2 +is 2h-1,3-benzoxazine ring present | 0.0000 | COCC12CC1N=CO2 +is 2h-1,4-benzoxazine ring present | 0.0000 | COCC12CC1N=CO2 +is 1h-2,3-benzoxazine ring present | 0.0000 | COCC12CC1N=CO2 +is 4h-3,1-benzoxazine ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COCC12CC1N=CO2 +is 4h-1,3-benzoxazine ring present | 0.0000 | COCC12CC1N=CO2 +is anthracene ring present | 0.0000 | COCC12CC1N=CO2 +is phenanthrene ring present | 0.0000 | COCC12CC1N=CO2 +is phenalene ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain fluorene rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain carbazole rin | 0.0000 | COCC12CC1N=CO2 +is xanthene ring present | 0.0000 | COCC12CC1N=CO2 +does the molecule contain acridine rin | 0.0000 | COCC12CC1N=CO2 +does the molecule contain norpinane rin | 0.0000 | COCC12CC1N=CO2 +is 7h-purine ring present | 0.0000 | COCC12CC1N=CO2 +is steroid-ring-system ring present | 0.0000 | COCC12CC1N=CO2 +single bonds count | 21.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of double bonds | 3.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +triple bonds count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of quadruple bonds | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +quintuple bonds count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +hextuple bonds count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of one and a half bonds | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +total number of two and a half bonds | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of three and a half bonds | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +total number of four and a half bonds | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +total number of five and a half bonds | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +aromatic bonds count | 6.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +ionic bonds count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +total number of hydrogen bonds | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of three-center bonds | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +total number of dative one-electron bonds | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of dative two-electron bonds | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +total number of zero-order bonds | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +bonds count | 30.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +rotable bonds count | 4.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +total number of valence electrons | 92.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +mass of a molecule | 0.0694 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +carbon atoms ratio | 0.4286 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +hydrogen atoms ratio | 0.3571 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +percent of nitrogen atoms | 0.0714 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +oxygen atoms ratio | 0.1429 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +carbon atoms count | 12.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +hydrogen atoms count | 10.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +nitrogen atoms count | 2.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +oxygen atoms count | 4.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of atoms | 28.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of hydrogen bond acceptors | 6.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +hydrogen bond donors count | 6.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +first principal moments ratio | 0.0033 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +second principal moments ratio (PMI) | 0.0021 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +2nd principal moments ratio (PMI) | 0.0029 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +asphericity of a molecule | 0.4116 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +eccentricity | 0.9632 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +first normalized principal moments ratio | 0.2687 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +2nd normalized principal moments ratio | 0.7334 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +root-mean-square distance of the atoms from its center of mass | 3.0721 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +spherocity index of a molecule | 0.0120 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of unique environments for carbon | 12.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of unique environments for hydrogen | 10.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of unique environments for nitrogen | 2.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +unique canonical oxygen rankings | 4.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of unique environments for phosphorus | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of unique environments for sulfur | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of unique environments for fluorine | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +unique canonical chlorine rankings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of unique environments for bromine | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of unique environments for iodine | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +carboxyl group count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of carbonyl groups | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of ether groups | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +alkanol group count | 4.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of HSR groups | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +halogen group count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of amine groups | 2.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +amide group count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of ketone groups | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain carboxyl group | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is carbonyl group present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain ether group | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain alkanol group | 1.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain thiol group | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain halogen group | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is amine group present | 1.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain amide group | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain ketone group | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +cyclopropane rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +spiropentane rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +cyclobutane rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +cyclopentane rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of furan rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of thiophene rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +pyrrole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +2h-pyrrole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 3h-pyrrole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of pyrazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +2h-imidazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,3-triazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,4-triazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2-dithiole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,3-dithiole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +3h-1,2-oxathiole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of isoxazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of oxazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +thiazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of isothiazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 1,2,3-oxadiazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,4-oxadiazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,5-oxadiazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,3,4-oxadiazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,3,4-oxatriazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,3,5-oxatriazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,4-dioxazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 1,3,2-dioxazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,3,4-dioxazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,3-oxathiole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of benzene rings | 1.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +cyclohexane rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 2h-pyran rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +4h-pyran rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +2h-pyran-2-one rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 4h-pyran-4-one rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2-dioxin rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,3-dioxin rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of pyridine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +pyridazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of pyrimidine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of pyrazine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +piperazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 1,3,5-triazine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,4-triazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,3-triazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +4h-1,2-oxazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 2h-1,3-oxazine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +6h-1,3-oxazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 6h-1,2-oxazine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 1,4-oxazine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 2h-1,2-oxazine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +4h-1,4-oxazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,5-oxathiazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,6-oxathiazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,2,4-oxadiazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,3,5-oxadiazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +morpholine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of azepine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of oxepin rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of thiepin rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +4h-1,2-diazepine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +indene rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 2h-indene rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of benzofuran rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of isobenzofuran rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +benzo-b-thiophene rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of benzo-c-thiophene rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of indole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +3h-indole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 1h-indole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +cyclopenta-b-pyridine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +indazole rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of benzisoxazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of benzoxazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 2,1-benzisoxazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +naphthalene rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of octahydronaphthalene rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 2h-1-benzopyran rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +2h-1-benzopyran-2-one rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +quinoline rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of isoquinoline rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +cinnoline rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +quinazoline rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1,8-napthyhridine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 1,7-napththyridine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 1,5-napththridine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 1,6-napthyridine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +2h-1,3-benzoxazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +2h-1,4-benzoxazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +1h-2,3-benzoxazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +4h-3,1-benzoxazine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 2h-1,2-benzoxazine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of 4h-1,3-benzoxazine rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of anthracene rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of phenanthrene rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +phenalene rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +fluorene rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of carbazole rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +xanthene rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +acridine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of norpinane rings | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +7h-purine rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +steroid-ring-system rings count | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is cyclopropane ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is spiropentane ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain cyclobutane rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain cyclopentane rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is furan ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is thiophene ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is pyrrole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 2h-pyrrole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 3h-pyrrole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is pyrazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 2h-imidazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,2-dithiole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,3-dithiole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is isoxazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is oxazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is thiazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain isothiazole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,2,5-oxadiazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,3,4-oxadiazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,2,4-dioxazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,3,2-dioxazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,3,4-dioxazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,3-oxathiole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain benzene rin | 1.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is cyclohexane ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 2h-pyran rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 4h-pyran rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,2-dioxin ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,3-dioxin ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain pyridine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain pyridazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is pyrimidine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is pyrazine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is piperazine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,2,4-triazine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 2h-1,3-oxazine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,4-oxazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,2,6-oxathiazine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,3,5-oxadiazine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain morpholine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain azepine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain oxepin rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is thiepin ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 4h-1,2-diazepine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is indene ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 2h-indene ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain benzofuran rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain isobenzofuran rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is benzo-b-thiophene ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is benzo-c-thiophene ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain indole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 3h-indole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1h-indole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is cyclopenta-b-pyridine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is indazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain benzisoxazole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain benzoxazole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is naphthalene ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain octahydronaphthalene rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is quinoline ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain isoquinoline rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain cinnoline rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain quinazoline rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 1,7-napththyridine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,5-napththridine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 2h-1,3-benzoxazine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 2h-1,4-benzoxazine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 2h-1,2-benzoxazine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 4h-1,3-benzoxazine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is anthracene ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain phenanthrene rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain phenalene rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is fluorene ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is carbazole ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is xanthene ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain acridine rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain norpinane rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +is 7h-purine ring present | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +does the molecule contain steroid-ring-system rin | 0.0000 | OC1=C2Nc3c(ccc(O)c3O)C(O)=C2C=CN1 +number of single bonds | 12.0000 | O=CC(=O)C1CC1O +total number of double bonds | 2.0000 | O=CC(=O)C1CC1O +triple bonds count | 0.0000 | O=CC(=O)C1CC1O +quadruple bonds count | 0.0000 | O=CC(=O)C1CC1O +total number of quintuple bonds | 0.0000 | O=CC(=O)C1CC1O +total number of hextuple bonds | 0.0000 | O=CC(=O)C1CC1O +number of one and a half bonds | 0.0000 | O=CC(=O)C1CC1O +number of two and a half bonds | 0.0000 | O=CC(=O)C1CC1O +total number of three and a half bonds | 0.0000 | O=CC(=O)C1CC1O +total number of four and a half bonds | 0.0000 | O=CC(=O)C1CC1O +number of five and a half bonds | 0.0000 | O=CC(=O)C1CC1O +aromatic bonds count | 0.0000 | O=CC(=O)C1CC1O +ionic bonds count | 0.0000 | O=CC(=O)C1CC1O +total number of hydrogen bonds | 0.0000 | O=CC(=O)C1CC1O +three-center bonds count | 0.0000 | O=CC(=O)C1CC1O +dative one-electron bonds count | 0.0000 | O=CC(=O)C1CC1O +number of dative two-electron bonds | 0.0000 | O=CC(=O)C1CC1O +total number of zero-order bonds | 0.0000 | O=CC(=O)C1CC1O +total number of bonds | 14.0000 | O=CC(=O)C1CC1O +number of rotable bonds | 3.0000 | O=CC(=O)C1CC1O +valence electrons count | 44.0000 | O=CC(=O)C1CC1O +mass of a molecule | 0.0312 | O=CC(=O)C1CC1O +carbon atoms ratio | 0.3571 | O=CC(=O)C1CC1O +hydrogen atoms ratio | 0.4286 | O=CC(=O)C1CC1O +ratio of nitrogen atoms | 0.0000 | O=CC(=O)C1CC1O +oxygen atoms ratio | 0.2143 | O=CC(=O)C1CC1O +total number of carbon atoms | 5.0000 | O=CC(=O)C1CC1O +number of hydrogen atoms | 6.0000 | O=CC(=O)C1CC1O +number of nitrogen atoms | 0.0000 | O=CC(=O)C1CC1O +number of oxygen atoms | 3.0000 | O=CC(=O)C1CC1O +atoms count | 14.0000 | O=CC(=O)C1CC1O +total number of hydrogen bond acceptors | 3.0000 | O=CC(=O)C1CC1O +total number of hydrogen bond donors | 1.0000 | O=CC(=O)C1CC1O +first principal moments ratio | 0.0009 | O=CC(=O)C1CC1O +second PMI | 0.0004 | O=CC(=O)C1CC1O +2nd principal moments ratio (PMI) | 0.0005 | O=CC(=O)C1CC1O +asphericity of a molecule | 0.2703 | O=CC(=O)C1CC1O +eccentricity of a molecule | 0.9236 | O=CC(=O)C1CC1O +first normalized principal moments ratio | 0.3834 | O=CC(=O)C1CC1O +second normalized principal moments ratio | 0.6724 | O=CC(=O)C1CC1O +radius of gyration of a molecule | 1.9801 | O=CC(=O)C1CC1O +spherocity index of a molecule | 0.2895 | O=CC(=O)C1CC1O +number of unique environments for carbon | 5.0000 | O=CC(=O)C1CC1O +number of unique environments for hydrogen | 5.0000 | O=CC(=O)C1CC1O +unique canonical nitrogen rankings | 0.0000 | O=CC(=O)C1CC1O +number of unique environments for oxygen | 3.0000 | O=CC(=O)C1CC1O +number of unique environments for phosphorus | 0.0000 | O=CC(=O)C1CC1O +unique canonical sulfur rankings | 0.0000 | O=CC(=O)C1CC1O +unique canonical fluorine rankings | 0.0000 | O=CC(=O)C1CC1O +unique canonical chlorine rankings | 0.0000 | O=CC(=O)C1CC1O +unique canonical bromine rankings | 0.0000 | O=CC(=O)C1CC1O +number of unique environments for iodine | 0.0000 | O=CC(=O)C1CC1O +number of CHO2 groups | 0.0000 | O=CC(=O)C1CC1O +number of CO groups | 2.0000 | O=CC(=O)C1CC1O +number of C4H10O groups | 0.0000 | O=CC(=O)C1CC1O +alkanol group count | 1.0000 | O=CC(=O)C1CC1O +thiol group count | 0.0000 | O=CC(=O)C1CC1O +number of halogen groups | 0.0000 | O=CC(=O)C1CC1O +number of amine groups | 0.0000 | O=CC(=O)C1CC1O +number of amide groups | 0.0000 | O=CC(=O)C1CC1O +number of ketone groups | 1.0000 | O=CC(=O)C1CC1O +does the molecule contain carboxyl group | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain carbonyl group | 1.0000 | O=CC(=O)C1CC1O +is ether group present | 0.0000 | O=CC(=O)C1CC1O +is alkanol group present | 1.0000 | O=CC(=O)C1CC1O +is thiol group present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain halogen group | 0.0000 | O=CC(=O)C1CC1O +is amine group present | 0.0000 | O=CC(=O)C1CC1O +is amide group present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain ketone group | 1.0000 | O=CC(=O)C1CC1O +number of cyclopropane rings | 1.0000 | O=CC(=O)C1CC1O +spiropentane rings count | 0.0000 | O=CC(=O)C1CC1O +cyclobutane rings count | 0.0000 | O=CC(=O)C1CC1O +cyclopentane rings count | 0.0000 | O=CC(=O)C1CC1O +number of furan rings | 0.0000 | O=CC(=O)C1CC1O +number of thiophene rings | 0.0000 | O=CC(=O)C1CC1O +pyrrole rings count | 0.0000 | O=CC(=O)C1CC1O +number of 2h-pyrrole rings | 0.0000 | O=CC(=O)C1CC1O +number of 3h-pyrrole rings | 0.0000 | O=CC(=O)C1CC1O +pyrazole rings count | 0.0000 | O=CC(=O)C1CC1O +number of 2h-imidazole rings | 0.0000 | O=CC(=O)C1CC1O +number of 1,2,3-triazole rings | 0.0000 | O=CC(=O)C1CC1O +1,2,4-triazole rings count | 0.0000 | O=CC(=O)C1CC1O +1,2-dithiole rings count | 0.0000 | O=CC(=O)C1CC1O +number of 1,3-dithiole rings | 0.0000 | O=CC(=O)C1CC1O +number of 3h-1,2-oxathiole rings | 0.0000 | O=CC(=O)C1CC1O +isoxazole rings count | 0.0000 | O=CC(=O)C1CC1O +number of oxazole rings | 0.0000 | O=CC(=O)C1CC1O +thiazole rings count | 0.0000 | O=CC(=O)C1CC1O +number of isothiazole rings | 0.0000 | O=CC(=O)C1CC1O +number of 1,2,3-oxadiazole rings | 0.0000 | O=CC(=O)C1CC1O +number of 1,2,4-oxadiazole rings | 0.0000 | O=CC(=O)C1CC1O +1,2,5-oxadiazole rings count | 0.0000 | O=CC(=O)C1CC1O +1,3,4-oxadiazole rings count | 0.0000 | O=CC(=O)C1CC1O +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=CC(=O)C1CC1O +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=CC(=O)C1CC1O +3h-1,2,3-dioxazole rings count | 0.0000 | O=CC(=O)C1CC1O +1,2,4-dioxazole rings count | 0.0000 | O=CC(=O)C1CC1O +1,3,2-dioxazole rings count | 0.0000 | O=CC(=O)C1CC1O +1,3,4-dioxazole rings count | 0.0000 | O=CC(=O)C1CC1O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=CC(=O)C1CC1O +number of 1,3-oxathiole rings | 0.0000 | O=CC(=O)C1CC1O +number of benzene rings | 0.0000 | O=CC(=O)C1CC1O +number of cyclohexane rings | 0.0000 | O=CC(=O)C1CC1O +2h-pyran rings count | 0.0000 | O=CC(=O)C1CC1O +4h-pyran rings count | 0.0000 | O=CC(=O)C1CC1O +number of 2h-pyran-2-one rings | 0.0000 | O=CC(=O)C1CC1O +number of 4h-pyran-4-one rings | 0.0000 | O=CC(=O)C1CC1O +1,2-dioxin rings count | 0.0000 | O=CC(=O)C1CC1O +1,3-dioxin rings count | 0.0000 | O=CC(=O)C1CC1O +pyridine rings count | 0.0000 | O=CC(=O)C1CC1O +pyridazine rings count | 0.0000 | O=CC(=O)C1CC1O +pyrimidine rings count | 0.0000 | O=CC(=O)C1CC1O +pyrazine rings count | 0.0000 | O=CC(=O)C1CC1O +number of piperazine rings | 0.0000 | O=CC(=O)C1CC1O +1,3,5-triazine rings count | 0.0000 | O=CC(=O)C1CC1O +number of 1,2,4-triazine rings | 0.0000 | O=CC(=O)C1CC1O +1,2,3-triazine rings count | 0.0000 | O=CC(=O)C1CC1O +number of 4h-1,2-oxazine rings | 0.0000 | O=CC(=O)C1CC1O +number of 2h-1,3-oxazine rings | 0.0000 | O=CC(=O)C1CC1O +number of 6h-1,3-oxazine rings | 0.0000 | O=CC(=O)C1CC1O +6h-1,2-oxazine rings count | 0.0000 | O=CC(=O)C1CC1O +1,4-oxazine rings count | 0.0000 | O=CC(=O)C1CC1O +number of 2h-1,2-oxazine rings | 0.0000 | O=CC(=O)C1CC1O +4h-1,4-oxazine rings count | 0.0000 | O=CC(=O)C1CC1O +number of 1,2,5-oxathiazine rings | 0.0000 | O=CC(=O)C1CC1O +1,2,6-oxathiazine rings count | 0.0000 | O=CC(=O)C1CC1O +number of 1,2,4-oxadiazine rings | 0.0000 | O=CC(=O)C1CC1O +number of 1,3,5-oxadiazine rings | 0.0000 | O=CC(=O)C1CC1O +morpholine rings count | 0.0000 | O=CC(=O)C1CC1O +azepine rings count | 0.0000 | O=CC(=O)C1CC1O +oxepin rings count | 0.0000 | O=CC(=O)C1CC1O +number of thiepin rings | 0.0000 | O=CC(=O)C1CC1O +number of 4h-1,2-diazepine rings | 0.0000 | O=CC(=O)C1CC1O +number of indene rings | 0.0000 | O=CC(=O)C1CC1O +2h-indene rings count | 0.0000 | O=CC(=O)C1CC1O +number of benzofuran rings | 0.0000 | O=CC(=O)C1CC1O +isobenzofuran rings count | 0.0000 | O=CC(=O)C1CC1O +benzo-b-thiophene rings count | 0.0000 | O=CC(=O)C1CC1O +benzo-c-thiophene rings count | 0.0000 | O=CC(=O)C1CC1O +indole rings count | 0.0000 | O=CC(=O)C1CC1O +number of 3h-indole rings | 0.0000 | O=CC(=O)C1CC1O +1h-indole rings count | 0.0000 | O=CC(=O)C1CC1O +cyclopenta-b-pyridine rings count | 0.0000 | O=CC(=O)C1CC1O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=CC(=O)C1CC1O +indazole rings count | 0.0000 | O=CC(=O)C1CC1O +benzisoxazole rings count | 0.0000 | O=CC(=O)C1CC1O +benzoxazole rings count | 0.0000 | O=CC(=O)C1CC1O +2,1-benzisoxazole rings count | 0.0000 | O=CC(=O)C1CC1O +number of naphthalene rings | 0.0000 | O=CC(=O)C1CC1O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=CC(=O)C1CC1O +number of octahydronaphthalene rings | 0.0000 | O=CC(=O)C1CC1O +number of 2h-1-benzopyran rings | 0.0000 | O=CC(=O)C1CC1O +2h-1-benzopyran-2-one rings count | 0.0000 | O=CC(=O)C1CC1O +4h-1-benzopyran-4-one rings count | 0.0000 | O=CC(=O)C1CC1O +1h-2-benzopyran-1-one rings count | 0.0000 | O=CC(=O)C1CC1O +3h-2-benzopyran-1-one rings count | 0.0000 | O=CC(=O)C1CC1O +number of quinoline rings | 0.0000 | O=CC(=O)C1CC1O +isoquinoline rings count | 0.0000 | O=CC(=O)C1CC1O +number of cinnoline rings | 0.0000 | O=CC(=O)C1CC1O +number of quinazoline rings | 0.0000 | O=CC(=O)C1CC1O +1,8-napthyhridine rings count | 0.0000 | O=CC(=O)C1CC1O +number of 1,7-napththyridine rings | 0.0000 | O=CC(=O)C1CC1O +number of 1,5-napththridine rings | 0.0000 | O=CC(=O)C1CC1O +1,6-napthyridine rings count | 0.0000 | O=CC(=O)C1CC1O +2h-1,3-benzoxazine rings count | 0.0000 | O=CC(=O)C1CC1O +number of 2h-1,4-benzoxazine rings | 0.0000 | O=CC(=O)C1CC1O +1h-2,3-benzoxazine rings count | 0.0000 | O=CC(=O)C1CC1O +4h-3,1-benzoxazine rings count | 0.0000 | O=CC(=O)C1CC1O +number of 2h-1,2-benzoxazine rings | 0.0000 | O=CC(=O)C1CC1O +4h-1,3-benzoxazine rings count | 0.0000 | O=CC(=O)C1CC1O +anthracene rings count | 0.0000 | O=CC(=O)C1CC1O +phenanthrene rings count | 0.0000 | O=CC(=O)C1CC1O +phenalene rings count | 0.0000 | O=CC(=O)C1CC1O +number of fluorene rings | 0.0000 | O=CC(=O)C1CC1O +carbazole rings count | 0.0000 | O=CC(=O)C1CC1O +number of xanthene rings | 0.0000 | O=CC(=O)C1CC1O +number of acridine rings | 0.0000 | O=CC(=O)C1CC1O +number of norpinane rings | 0.0000 | O=CC(=O)C1CC1O +7h-purine rings count | 0.0000 | O=CC(=O)C1CC1O +number of steroid-ring-system rings | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain cyclopropane rin | 1.0000 | O=CC(=O)C1CC1O +is spiropentane ring present | 0.0000 | O=CC(=O)C1CC1O +is cyclobutane ring present | 0.0000 | O=CC(=O)C1CC1O +is cyclopentane ring present | 0.0000 | O=CC(=O)C1CC1O +is furan ring present | 0.0000 | O=CC(=O)C1CC1O +is thiophene ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain pyrrole rin | 0.0000 | O=CC(=O)C1CC1O +is 2h-pyrrole ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 3h-pyrrole rin | 0.0000 | O=CC(=O)C1CC1O +is pyrazole ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 2h-imidazole rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=CC(=O)C1CC1O +is 1,2-dithiole ring present | 0.0000 | O=CC(=O)C1CC1O +is 1,3-dithiole ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=CC(=O)C1CC1O +is isoxazole ring present | 0.0000 | O=CC(=O)C1CC1O +is oxazole ring present | 0.0000 | O=CC(=O)C1CC1O +is thiazole ring present | 0.0000 | O=CC(=O)C1CC1O +is isothiazole ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=CC(=O)C1CC1O +is 1,2,4-dioxazole ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=CC(=O)C1CC1O +is 1,3,4-dioxazole ring present | 0.0000 | O=CC(=O)C1CC1O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain benzene rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain cyclohexane rin | 0.0000 | O=CC(=O)C1CC1O +is 2h-pyran ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 4h-pyran rin | 0.0000 | O=CC(=O)C1CC1O +is 2h-pyran-2-one ring present | 0.0000 | O=CC(=O)C1CC1O +is 4h-pyran-4-one ring present | 0.0000 | O=CC(=O)C1CC1O +is 1,2-dioxin ring present | 0.0000 | O=CC(=O)C1CC1O +is 1,3-dioxin ring present | 0.0000 | O=CC(=O)C1CC1O +is pyridine ring present | 0.0000 | O=CC(=O)C1CC1O +is pyridazine ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain pyrimidine rin | 0.0000 | O=CC(=O)C1CC1O +is pyrazine ring present | 0.0000 | O=CC(=O)C1CC1O +is piperazine ring present | 0.0000 | O=CC(=O)C1CC1O +is 1,3,5-triazine ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=CC(=O)C1CC1O +is 4h-1,2-oxazine ring present | 0.0000 | O=CC(=O)C1CC1O +is 2h-1,3-oxazine ring present | 0.0000 | O=CC(=O)C1CC1O +is 6h-1,3-oxazine ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,4-oxazine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=CC(=O)C1CC1O +is 4h-1,4-oxazine ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=CC(=O)C1CC1O +is 1,3,5-oxadiazine ring present | 0.0000 | O=CC(=O)C1CC1O +is morpholine ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain azepine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain oxepin rin | 0.0000 | O=CC(=O)C1CC1O +is thiepin ring present | 0.0000 | O=CC(=O)C1CC1O +is 4h-1,2-diazepine ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain indene rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 2h-indene rin | 0.0000 | O=CC(=O)C1CC1O +is benzofuran ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain isobenzofuran rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=CC(=O)C1CC1O +is indole ring present | 0.0000 | O=CC(=O)C1CC1O +is 3h-indole ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1h-indole rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=CC(=O)C1CC1O +is indazole ring present | 0.0000 | O=CC(=O)C1CC1O +is benzisoxazole ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain benzoxazole rin | 0.0000 | O=CC(=O)C1CC1O +is 2,1-benzisoxazole ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain naphthalene rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain octahydronaphthalene rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=CC(=O)C1CC1O +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=CC(=O)C1CC1O +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain quinoline rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain isoquinoline rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain cinnoline rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain quinazoline rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 1,5-napththridine rin | 0.0000 | O=CC(=O)C1CC1O +is 1,6-napthyridine ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=CC(=O)C1CC1O +is 1h-2,3-benzoxazine ring present | 0.0000 | O=CC(=O)C1CC1O +is 4h-3,1-benzoxazine ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain anthracene rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain phenanthrene rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain phenalene rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain fluorene rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain carbazole rin | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain xanthene rin | 0.0000 | O=CC(=O)C1CC1O +is acridine ring present | 0.0000 | O=CC(=O)C1CC1O +does the molecule contain norpinane rin | 0.0000 | O=CC(=O)C1CC1O +is 7h-purine ring present | 0.0000 | O=CC(=O)C1CC1O +is steroid-ring-system ring present | 0.0000 | O=CC(=O)C1CC1O +total number of single bonds | 21.0000 | OC12CC(O)(C1)C21CC1 +double bonds count | 0.0000 | OC12CC(O)(C1)C21CC1 +triple bonds count | 0.0000 | OC12CC(O)(C1)C21CC1 +quadruple bonds count | 0.0000 | OC12CC(O)(C1)C21CC1 +total number of quintuple bonds | 0.0000 | OC12CC(O)(C1)C21CC1 +hextuple bonds count | 0.0000 | OC12CC(O)(C1)C21CC1 +one and a half bonds count | 0.0000 | OC12CC(O)(C1)C21CC1 +two and a half bonds count | 0.0000 | OC12CC(O)(C1)C21CC1 +total number of three and a half bonds | 0.0000 | OC12CC(O)(C1)C21CC1 +four and a half bonds count | 0.0000 | OC12CC(O)(C1)C21CC1 +total number of five and a half bonds | 0.0000 | OC12CC(O)(C1)C21CC1 +aromatic bonds count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of ionic bonds | 0.0000 | OC12CC(O)(C1)C21CC1 +hydrogen bonds count | 0.0000 | OC12CC(O)(C1)C21CC1 +three-center bonds count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of dative one-electron bonds | 0.0000 | OC12CC(O)(C1)C21CC1 +total number of dative two-electron bonds | 0.0000 | OC12CC(O)(C1)C21CC1 +zero-order bonds count | 0.0000 | OC12CC(O)(C1)C21CC1 +bonds count | 21.0000 | OC12CC(O)(C1)C21CC1 +rotable bonds count | 2.0000 | OC12CC(O)(C1)C21CC1 +total number of valence electrons | 50.0000 | OC12CC(O)(C1)C21CC1 +molecular weight | 0.0347 | OC12CC(O)(C1)C21CC1 +ratio of carbon atoms | 0.3684 | OC12CC(O)(C1)C21CC1 +hydrogen atoms ratio | 0.5263 | OC12CC(O)(C1)C21CC1 +ratio of nitrogen atoms | 0.0000 | OC12CC(O)(C1)C21CC1 +ratio of oxygen atoms | 0.1053 | OC12CC(O)(C1)C21CC1 +carbon atoms count | 7.0000 | OC12CC(O)(C1)C21CC1 +total number of hydrogen atoms | 10.0000 | OC12CC(O)(C1)C21CC1 +nitrogen atoms count | 0.0000 | OC12CC(O)(C1)C21CC1 +total number of oxygen atoms | 2.0000 | OC12CC(O)(C1)C21CC1 +atoms count | 19.0000 | OC12CC(O)(C1)C21CC1 +total number of hydrogen bond acceptors | 2.0000 | OC12CC(O)(C1)C21CC1 +total number of hydrogen bond donors | 2.0000 | OC12CC(O)(C1)C21CC1 +first principal moments ratio | 0.0012 | OC12CC(O)(C1)C21CC1 +second PMI | 0.0003 | OC12CC(O)(C1)C21CC1 +2nd principal moments ratio (PMI) | 0.0005 | OC12CC(O)(C1)C21CC1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.0982 | OC12CC(O)(C1)C21CC1 +eccentricity of a molecule | 0.8089 | OC12CC(O)(C1)C21CC1 +first normalized principal moments ratio | 0.5880 | OC12CC(O)(C1)C21CC1 +second NPR | 0.7279 | OC12CC(O)(C1)C21CC1 +RMS distance of the molecule's atoms from its center of mass | 1.8683 | OC12CC(O)(C1)C21CC1 +spherocity index of a molecule | 0.6692 | OC12CC(O)(C1)C21CC1 +number of unique environments for carbon | 4.0000 | OC12CC(O)(C1)C21CC1 +unique canonical hydrogen rankings | 3.0000 | OC12CC(O)(C1)C21CC1 +unique canonical nitrogen rankings | 0.0000 | OC12CC(O)(C1)C21CC1 +unique canonical oxygen rankings | 1.0000 | OC12CC(O)(C1)C21CC1 +number of unique environments for phosphorus | 0.0000 | OC12CC(O)(C1)C21CC1 +unique canonical sulfur rankings | 0.0000 | OC12CC(O)(C1)C21CC1 +unique canonical fluorine rankings | 0.0000 | OC12CC(O)(C1)C21CC1 +unique canonical chlorine rankings | 0.0000 | OC12CC(O)(C1)C21CC1 +unique canonical bromine rankings | 0.0000 | OC12CC(O)(C1)C21CC1 +unique canonical iodine rankings | 0.0000 | OC12CC(O)(C1)C21CC1 +carboxyl group count | 0.0000 | OC12CC(O)(C1)C21CC1 +carbonyl group count | 0.0000 | OC12CC(O)(C1)C21CC1 +ether group count | 0.0000 | OC12CC(O)(C1)C21CC1 +alkanol group count | 2.0000 | OC12CC(O)(C1)C21CC1 +number of HSR groups | 0.0000 | OC12CC(O)(C1)C21CC1 +number of halogen groups | 0.0000 | OC12CC(O)(C1)C21CC1 +number of amine groups | 0.0000 | OC12CC(O)(C1)C21CC1 +number of amide groups | 0.0000 | OC12CC(O)(C1)C21CC1 +ketone group count | 0.0000 | OC12CC(O)(C1)C21CC1 +is carboxyl group present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain carbonyl group | 0.0000 | OC12CC(O)(C1)C21CC1 +is ether group present | 0.0000 | OC12CC(O)(C1)C21CC1 +is alkanol group present | 1.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain thiol group | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain halogen group | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain amine group | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain amide group | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain ketone group | 0.0000 | OC12CC(O)(C1)C21CC1 +number of cyclopropane rings | 1.0000 | OC12CC(O)(C1)C21CC1 +number of spiropentane rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of cyclobutane rings | 3.0000 | OC12CC(O)(C1)C21CC1 +cyclopentane rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +furan rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of thiophene rings | 0.0000 | OC12CC(O)(C1)C21CC1 +pyrrole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +2h-pyrrole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +3h-pyrrole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +pyrazole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 2h-imidazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,2,3-triazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,2,4-triazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,2-dithiole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +1,3-dithiole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 3h-1,2-oxathiole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of isoxazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +oxazole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +thiazole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of isothiazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +1,2,3-oxadiazole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,2,4-oxadiazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +1,2,5-oxadiazole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,3,4-oxadiazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,2,4-dioxazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,3,2-dioxazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,3,4-dioxazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,3-oxathiole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of benzene rings | 0.0000 | OC12CC(O)(C1)C21CC1 +cyclohexane rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 2h-pyran rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 4h-pyran rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 2h-pyran-2-one rings | 0.0000 | OC12CC(O)(C1)C21CC1 +4h-pyran-4-one rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,2-dioxin rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,3-dioxin rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of pyridine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +pyridazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +pyrimidine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +pyrazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +piperazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,3,5-triazine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +1,2,4-triazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +1,2,3-triazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +4h-1,2-oxazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +2h-1,3-oxazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +6h-1,3-oxazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +6h-1,2-oxazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +1,4-oxazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 2h-1,2-oxazine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +4h-1,4-oxazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +1,2,5-oxathiazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,2,6-oxathiazine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,2,4-oxadiazine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1,3,5-oxadiazine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of morpholine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +azepine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +oxepin rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of thiepin rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 4h-1,2-diazepine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +indene rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +2h-indene rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +benzofuran rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +isobenzofuran rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +benzo-b-thiophene rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of benzo-c-thiophene rings | 0.0000 | OC12CC(O)(C1)C21CC1 +indole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +3h-indole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1h-indole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +cyclopenta-b-pyridine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +indazole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of benzisoxazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +benzoxazole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 2,1-benzisoxazole rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of naphthalene rings | 0.0000 | OC12CC(O)(C1)C21CC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of octahydronaphthalene rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 2h-1-benzopyran rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of quinoline rings | 0.0000 | OC12CC(O)(C1)C21CC1 +isoquinoline rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +cinnoline rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of quinazoline rings | 0.0000 | OC12CC(O)(C1)C21CC1 +1,8-napthyhridine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +1,7-napththyridine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +1,5-napththridine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +1,6-napthyridine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +2h-1,3-benzoxazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 2h-1,4-benzoxazine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 1h-2,3-benzoxazine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 4h-3,1-benzoxazine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +4h-1,3-benzoxazine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +anthracene rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +phenanthrene rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +phenalene rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +fluorene rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +carbazole rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of xanthene rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of acridine rings | 0.0000 | OC12CC(O)(C1)C21CC1 +number of norpinane rings | 0.0000 | OC12CC(O)(C1)C21CC1 +7h-purine rings count | 0.0000 | OC12CC(O)(C1)C21CC1 +number of steroid-ring-system rings | 0.0000 | OC12CC(O)(C1)C21CC1 +is cyclopropane ring present | 1.0000 | OC12CC(O)(C1)C21CC1 +is spiropentane ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is cyclobutane ring present | 1.0000 | OC12CC(O)(C1)C21CC1 +is cyclopentane ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is furan ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain thiophene rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is pyrrole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 2h-pyrrole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain pyrazole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 2h-imidazole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,2,3-triazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,2,4-triazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,2-dithiole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is isoxazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain oxazole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is thiazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is isothiazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,2,4-oxadiazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,2,5-oxadiazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,2,4-dioxazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,3,2-dioxazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,3,4-dioxazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,3-oxathiole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain benzene rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain cyclohexane rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 2h-pyran rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 4h-pyran ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain pyridine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain pyridazine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain pyrimidine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain pyrazine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain piperazine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,2,4-triazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,2,3-triazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 4h-1,2-oxazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 2h-1,3-oxazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,4-oxazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 2h-1,2-oxazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 4h-1,4-oxazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,2,5-oxathiazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1,3,5-oxadiazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain morpholine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain azepine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is oxepin ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is thiepin ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain indene rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 2h-indene ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain benzofuran rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is isobenzofuran ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is benzo-c-thiophene ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is indole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 3h-indole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1h-indole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain indazole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is benzisoxazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is benzoxazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain naphthalene rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is octahydronaphthalene ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is quinoline ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is isoquinoline ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is cinnoline ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is quinazoline ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is 2h-1,2-benzoxazine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is anthracene ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain phenanthrene rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain phenalene rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain fluorene rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is carbazole ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain xanthene rin | 0.0000 | OC12CC(O)(C1)C21CC1 +is acridine ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +is norpinane ring present | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain 7h-purine rin | 0.0000 | OC12CC(O)(C1)C21CC1 +does the molecule contain steroid-ring-system rin | 0.0000 | OC12CC(O)(C1)C21CC1 +number of single bonds | 31.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +double bonds count | 3.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +triple bonds count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of quadruple bonds | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of quintuple bonds | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of hextuple bonds | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +one and a half bonds count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +two and a half bonds count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of three and a half bonds | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of four and a half bonds | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +total number of five and a half bonds | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +total number of aromatic bonds | 12.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +ionic bonds count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +total number of hydrogen bonds | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of three-center bonds | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +dative one-electron bonds count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +dative two-electron bonds count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +zero-order bonds count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +total number of bonds | 46.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +rotable bonds count | 4.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +valence electrons count | 128.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +molecular weight | 0.1008 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +ratio of carbon atoms | 0.4545 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +ratio of hydrogen atoms | 0.4318 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +percent of nitrogen atoms | 0.0455 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +oxygen atoms ratio | 0.0455 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of carbon atoms | 20.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +total number of hydrogen atoms | 19.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +nitrogen atoms count | 2.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +oxygen atoms count | 2.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of atoms | 44.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +total number of hydrogen bond acceptors | 2.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +hydrogen bond donors count | 1.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1st principal moments ratio | 0.0086 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +second PMI | 0.0052 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +third principal moments ratio | 0.0061 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +the deviation of a surface or object from a perfect sphere | 0.3016 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +eccentricity of a molecule | 0.9450 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1st normalized principal moments ratio | 0.3271 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +second NPR | 0.8538 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +radius of gyration of a molecule | 3.8950 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +closeness to a perfect sphere | 0.2034 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +unique canonical carbon rankings | 16.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +unique canonical hydrogen rankings | 11.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of unique environments for nitrogen | 2.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +unique canonical oxygen rankings | 2.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +unique canonical phosphorus rankings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +unique canonical sulfur rankings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +unique canonical fluorine rankings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +unique canonical chlorine rankings | 1.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +unique canonical bromine rankings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of unique environments for iodine | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of CHO2 groups | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +carbonyl group count | 2.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of ether groups | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +alkanol group count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +thiol group count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +halogen group count | 1.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +amine group count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +amide group count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +ketone group count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is carboxyl group present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is carbonyl group present | 1.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain ether group | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain alkanol group | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is thiol group present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain halogen group | 1.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain amine group | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain amide group | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is ketone group present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +cyclopropane rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +spiropentane rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +cyclobutane rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +cyclopentane rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of furan rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of thiophene rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of pyrrole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +2h-pyrrole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +3h-pyrrole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +pyrazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 2h-imidazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,2,3-triazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,2,4-triazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,2-dithiole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,3-dithiole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of isoxazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +oxazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of thiazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +isothiazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,2,4-dioxazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,3-oxathiole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of benzene rings | 2.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +cyclohexane rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +2h-pyran rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 4h-pyran rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +2h-pyran-2-one rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +4h-pyran-4-one rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,2-dioxin rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,3-dioxin rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +pyridine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of pyridazine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +pyrimidine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +pyrazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of piperazine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,3,5-triazine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,2,4-triazine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,2,3-triazine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +2h-1,3-oxazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +6h-1,3-oxazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +6h-1,2-oxazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,4-oxazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +2h-1,2-oxazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +4h-1,4-oxazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of morpholine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +azepine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of oxepin rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +thiepin rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +4h-1,2-diazepine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of indene rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +2h-indene rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of benzofuran rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of isobenzofuran rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +benzo-b-thiophene rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of benzo-c-thiophene rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of indole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +3h-indole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1h-indole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of indazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +benzisoxazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +benzoxazole rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of naphthalene rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +octahydronaphthalene rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +quinoline rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of isoquinoline rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +cinnoline rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +quinazoline rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1,7-napththyridine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,5-napththridine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +1,6-napthyridine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of anthracene rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of phenanthrene rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of phenalene rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +fluorene rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of carbazole rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of xanthene rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +acridine rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of norpinane rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +number of 7h-purine rings | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +steroid-ring-system rings count | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain spiropentane rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is cyclobutane ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is furan ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is thiophene ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain pyrrole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 3h-pyrrole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain pyrazole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 2h-imidazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,2,3-triazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,3-dithiole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain isoxazole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is oxazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain thiazole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is isothiazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain benzene rin | 1.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 2h-pyran ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,2-dioxin ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,3-dioxin ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain pyridine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain pyridazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain pyrimidine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain pyrazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain piperazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,2,3-triazine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is morpholine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is azepine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain oxepin rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is thiepin ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain indene rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 2h-indene ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is benzofuran ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is benzo-b-thiophene ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain indole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 3h-indole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is indazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is benzisoxazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain benzoxazole rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain naphthalene rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is quinoline ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is cinnoline ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is quinazoline ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1,6-napthyridine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain anthracene rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is phenanthrene ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain phenalene rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is fluorene ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is carbazole ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is xanthene ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is acridine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is norpinane ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +is 7h-purine ring present | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1 +total number of single bonds | 23.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of double bonds | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of triple bonds | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +quadruple bonds count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +quintuple bonds count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of hextuple bonds | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of one and a half bonds | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of two and a half bonds | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +three and a half bonds count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of four and a half bonds | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +five and a half bonds count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of aromatic bonds | 16.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of ionic bonds | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of hydrogen bonds | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of three-center bonds | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of dative one-electron bonds | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of dative two-electron bonds | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +zero-order bonds count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +bonds count | 40.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +rotable bonds count | 5.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of valence electrons | 128.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +molecular weight | 0.1157 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +percent of carbon atoms | 0.4054 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +percent of hydrogen atoms | 0.3243 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +percent of nitrogen atoms | 0.1351 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +ratio of oxygen atoms | 0.1081 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of carbon atoms | 15.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of hydrogen atoms | 12.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +total number of nitrogen atoms | 5.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +oxygen atoms count | 4.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +atoms count | 37.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of hydrogen bond acceptors | 8.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of hydrogen bond donors | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +first principal moments ratio | 0.0095 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +2nd principal moments ratio | 0.0098 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +third principal moments ratio | 0.0109 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +asphericity of a molecule | 0.3225 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +eccentricity of a molecule | 0.9793 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1st normalized principal moments ratio | 0.2024 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +second normalized principal moments ratio | 0.8945 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +RMS distance of the molecule's atoms from its center of mass | 4.7825 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +closeness to a perfect sphere | 0.2588 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +unique canonical carbon rankings | 15.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +unique canonical hydrogen rankings | 9.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of unique environments for nitrogen | 5.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +unique canonical oxygen rankings | 4.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +unique canonical phosphorus rankings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +unique canonical sulfur rankings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of unique environments for fluorine | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +unique canonical chlorine rankings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +unique canonical bromine rankings | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of unique environments for iodine | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of CHO2 groups | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +carbonyl group count | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +ether group count | 2.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +alkanol group count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of HSR groups | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of halogen groups | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of amine groups | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +amide group count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of ketone groups | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is carboxyl group present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is carbonyl group present | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain ether group | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is alkanol group present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain thiol group | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain halogen group | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain amine group | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is amide group present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain ketone group | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +cyclopropane rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of spiropentane rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of cyclobutane rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +cyclopentane rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of furan rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of thiophene rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +pyrrole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +2h-pyrrole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +3h-pyrrole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +pyrazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 2h-imidazole rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2,3-triazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 1,2,4-triazole rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2-dithiole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 1,3-dithiole rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +isoxazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +oxazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of thiazole rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of isothiazole rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 1,2,4-oxadiazole rings | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2,5-oxadiazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2,4-dioxazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,3,2-dioxazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,3-oxathiole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of benzene rings | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +cyclohexane rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +2h-pyran rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +4h-pyran rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2-dioxin rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,3-dioxin rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of pyridine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of pyridazine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +pyrimidine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +pyrazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of piperazine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,3,5-triazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2,4-triazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2,3-triazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +4h-1,2-oxazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +2h-1,3-oxazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +6h-1,3-oxazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 1,4-oxazine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +4h-1,4-oxazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of morpholine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of azepine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +oxepin rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of thiepin rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 4h-1,2-diazepine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +indene rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 2h-indene rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of benzofuran rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +isobenzofuran rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +benzo-b-thiophene rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of benzo-c-thiophene rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of indole rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 3h-indole rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1h-indole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +indazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +benzisoxazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +benzoxazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +2,1-benzisoxazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +naphthalene rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +octahydronaphthalene rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +quinoline rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +isoquinoline rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +cinnoline rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +quinazoline rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,8-napthyhridine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +1,7-napththyridine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 1,5-napththridine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 1,6-napthyridine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of anthracene rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of phenanthrene rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of phenalene rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +fluorene rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +carbazole rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of xanthene rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of acridine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +norpinane rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +number of 7h-purine rings | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +steroid-ring-system rings count | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is spiropentane ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is cyclobutane ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain furan rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is thiophene ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain pyrrole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 2h-pyrrole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 3h-pyrrole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is pyrazole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,2,4-triazole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain isoxazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is oxazole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain thiazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain isothiazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,2,4-oxadiazole ring present | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,3-oxathiole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is benzene ring present | 1.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is cyclohexane ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 4h-pyran ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,3-dioxin ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is pyridine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain pyridazine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is pyrimidine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is pyrazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain piperazine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,3,5-triazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,2,4-triazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,4-oxazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is morpholine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is azepine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is oxepin ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is thiepin ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is indene ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 2h-indene ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain benzofuran rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is isobenzofuran ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is benzo-c-thiophene ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is indole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 3h-indole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1h-indole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is indazole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is benzisoxazole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is benzoxazole ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain naphthalene rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is octahydronaphthalene ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain quinoline rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain cinnoline rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain quinazoline rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1,7-napththyridine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is anthracene ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is phenanthrene ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is phenalene ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is fluorene ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain carbazole rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain xanthene rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +is acridine ring present | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain norpinane rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1 +single bonds count | 25.0000 | CCCC1CC1COC +total number of double bonds | 0.0000 | CCCC1CC1COC +triple bonds count | 0.0000 | CCCC1CC1COC +number of quadruple bonds | 0.0000 | CCCC1CC1COC +total number of quintuple bonds | 0.0000 | CCCC1CC1COC +total number of hextuple bonds | 0.0000 | CCCC1CC1COC +number of one and a half bonds | 0.0000 | CCCC1CC1COC +two and a half bonds count | 0.0000 | CCCC1CC1COC +total number of three and a half bonds | 0.0000 | CCCC1CC1COC +number of four and a half bonds | 0.0000 | CCCC1CC1COC +five and a half bonds count | 0.0000 | CCCC1CC1COC +number of aromatic bonds | 0.0000 | CCCC1CC1COC +total number of ionic bonds | 0.0000 | CCCC1CC1COC +hydrogen bonds count | 0.0000 | CCCC1CC1COC +number of three-center bonds | 0.0000 | CCCC1CC1COC +dative one-electron bonds count | 0.0000 | CCCC1CC1COC +total number of dative two-electron bonds | 0.0000 | CCCC1CC1COC +number of zero-order bonds | 0.0000 | CCCC1CC1COC +bonds count | 25.0000 | CCCC1CC1COC +rotable bonds count | 6.0000 | CCCC1CC1COC +total number of valence electrons | 54.0000 | CCCC1CC1COC +molecular weight | 0.0353 | CCCC1CC1COC +percent of carbon atoms | 0.3200 | CCCC1CC1COC +ratio of hydrogen atoms | 0.6400 | CCCC1CC1COC +percent of nitrogen atoms | 0.0000 | CCCC1CC1COC +percent of oxygen atoms | 0.0400 | CCCC1CC1COC +carbon atoms count | 8.0000 | CCCC1CC1COC +number of hydrogen atoms | 16.0000 | CCCC1CC1COC +nitrogen atoms count | 0.0000 | CCCC1CC1COC +number of oxygen atoms | 1.0000 | CCCC1CC1COC +atoms count | 25.0000 | CCCC1CC1COC +number of hydrogen bond acceptors | 1.0000 | CCCC1CC1COC +hydrogen bond donors count | 0.0000 | CCCC1CC1COC +first PMI | 0.0010 | CCCC1CC1COC +second principal moments ratio (PMI) | 0.0008 | CCCC1CC1COC +third principal moments ratio | 0.0009 | CCCC1CC1COC +the geometric deviation of a TRISO particle from a perfect sphere | 0.5425 | CCCC1CC1COC +eccentricity of a molecule | 0.9680 | CCCC1CC1COC +first NPR | 0.2510 | CCCC1CC1COC +2nd normalized principal moments ratio | 0.8840 | CCCC1CC1COC +radius of gyration of a molecule | 2.4454 | CCCC1CC1COC +spherocity index of a molecule | 0.3145 | CCCC1CC1COC +number of unique environments for carbon | 8.0000 | CCCC1CC1COC +unique canonical hydrogen rankings | 8.0000 | CCCC1CC1COC +number of unique environments for nitrogen | 0.0000 | CCCC1CC1COC +number of unique environments for oxygen | 1.0000 | CCCC1CC1COC +number of unique environments for phosphorus | 0.0000 | CCCC1CC1COC +number of unique environments for sulfur | 0.0000 | CCCC1CC1COC +unique canonical fluorine rankings | 0.0000 | CCCC1CC1COC +number of unique environments for chlorine | 0.0000 | CCCC1CC1COC +unique canonical bromine rankings | 0.0000 | CCCC1CC1COC +unique canonical iodine rankings | 0.0000 | CCCC1CC1COC +carboxyl group count | 0.0000 | CCCC1CC1COC +carbonyl group count | 0.0000 | CCCC1CC1COC +ether group count | 1.0000 | CCCC1CC1COC +number of alkanol groups | 0.0000 | CCCC1CC1COC +number of HSR groups | 0.0000 | CCCC1CC1COC +halogen group count | 0.0000 | CCCC1CC1COC +amine group count | 0.0000 | CCCC1CC1COC +amide group count | 0.0000 | CCCC1CC1COC +ketone group count | 0.0000 | CCCC1CC1COC +does the molecule contain carboxyl group | 0.0000 | CCCC1CC1COC +does the molecule contain carbonyl group | 0.0000 | CCCC1CC1COC +does the molecule contain ether group | 1.0000 | CCCC1CC1COC +does the molecule contain alkanol group | 0.0000 | CCCC1CC1COC +is thiol group present | 0.0000 | CCCC1CC1COC +does the molecule contain halogen group | 0.0000 | CCCC1CC1COC +does the molecule contain amine group | 0.0000 | CCCC1CC1COC +does the molecule contain amide group | 0.0000 | CCCC1CC1COC +does the molecule contain ketone group | 0.0000 | CCCC1CC1COC +cyclopropane rings count | 1.0000 | CCCC1CC1COC +number of spiropentane rings | 0.0000 | CCCC1CC1COC +number of cyclobutane rings | 0.0000 | CCCC1CC1COC +number of cyclopentane rings | 0.0000 | CCCC1CC1COC +furan rings count | 0.0000 | CCCC1CC1COC +thiophene rings count | 0.0000 | CCCC1CC1COC +pyrrole rings count | 0.0000 | CCCC1CC1COC +2h-pyrrole rings count | 0.0000 | CCCC1CC1COC +number of 3h-pyrrole rings | 0.0000 | CCCC1CC1COC +pyrazole rings count | 0.0000 | CCCC1CC1COC +2h-imidazole rings count | 0.0000 | CCCC1CC1COC +1,2,3-triazole rings count | 0.0000 | CCCC1CC1COC +number of 1,2,4-triazole rings | 0.0000 | CCCC1CC1COC +1,2-dithiole rings count | 0.0000 | CCCC1CC1COC +number of 1,3-dithiole rings | 0.0000 | CCCC1CC1COC +3h-1,2-oxathiole rings count | 0.0000 | CCCC1CC1COC +number of isoxazole rings | 0.0000 | CCCC1CC1COC +number of oxazole rings | 0.0000 | CCCC1CC1COC +number of thiazole rings | 0.0000 | CCCC1CC1COC +number of isothiazole rings | 0.0000 | CCCC1CC1COC +1,2,3-oxadiazole rings count | 0.0000 | CCCC1CC1COC +1,2,4-oxadiazole rings count | 0.0000 | CCCC1CC1COC +1,2,5-oxadiazole rings count | 0.0000 | CCCC1CC1COC +1,3,4-oxadiazole rings count | 0.0000 | CCCC1CC1COC +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCCC1CC1COC +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCCC1CC1COC +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCCC1CC1COC +1,2,4-dioxazole rings count | 0.0000 | CCCC1CC1COC +number of 1,3,2-dioxazole rings | 0.0000 | CCCC1CC1COC +1,3,4-dioxazole rings count | 0.0000 | CCCC1CC1COC +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCCC1CC1COC +1,3-oxathiole rings count | 0.0000 | CCCC1CC1COC +number of benzene rings | 0.0000 | CCCC1CC1COC +number of cyclohexane rings | 0.0000 | CCCC1CC1COC +number of 2h-pyran rings | 0.0000 | CCCC1CC1COC +number of 4h-pyran rings | 0.0000 | CCCC1CC1COC +number of 2h-pyran-2-one rings | 0.0000 | CCCC1CC1COC +number of 4h-pyran-4-one rings | 0.0000 | CCCC1CC1COC +1,2-dioxin rings count | 0.0000 | CCCC1CC1COC +number of 1,3-dioxin rings | 0.0000 | CCCC1CC1COC +pyridine rings count | 0.0000 | CCCC1CC1COC +number of pyridazine rings | 0.0000 | CCCC1CC1COC +number of pyrimidine rings | 0.0000 | CCCC1CC1COC +number of pyrazine rings | 0.0000 | CCCC1CC1COC +number of piperazine rings | 0.0000 | CCCC1CC1COC +1,3,5-triazine rings count | 0.0000 | CCCC1CC1COC +number of 1,2,4-triazine rings | 0.0000 | CCCC1CC1COC +1,2,3-triazine rings count | 0.0000 | CCCC1CC1COC +4h-1,2-oxazine rings count | 0.0000 | CCCC1CC1COC +number of 2h-1,3-oxazine rings | 0.0000 | CCCC1CC1COC +number of 6h-1,3-oxazine rings | 0.0000 | CCCC1CC1COC +number of 6h-1,2-oxazine rings | 0.0000 | CCCC1CC1COC +1,4-oxazine rings count | 0.0000 | CCCC1CC1COC +number of 2h-1,2-oxazine rings | 0.0000 | CCCC1CC1COC +number of 4h-1,4-oxazine rings | 0.0000 | CCCC1CC1COC +number of 1,2,5-oxathiazine rings | 0.0000 | CCCC1CC1COC +number of 1,2,6-oxathiazine rings | 0.0000 | CCCC1CC1COC +number of 1,2,4-oxadiazine rings | 0.0000 | CCCC1CC1COC +number of 1,3,5-oxadiazine rings | 0.0000 | CCCC1CC1COC +morpholine rings count | 0.0000 | CCCC1CC1COC +azepine rings count | 0.0000 | CCCC1CC1COC +number of oxepin rings | 0.0000 | CCCC1CC1COC +number of thiepin rings | 0.0000 | CCCC1CC1COC +4h-1,2-diazepine rings count | 0.0000 | CCCC1CC1COC +number of indene rings | 0.0000 | CCCC1CC1COC +2h-indene rings count | 0.0000 | CCCC1CC1COC +number of benzofuran rings | 0.0000 | CCCC1CC1COC +number of isobenzofuran rings | 0.0000 | CCCC1CC1COC +benzo-b-thiophene rings count | 0.0000 | CCCC1CC1COC +number of benzo-c-thiophene rings | 0.0000 | CCCC1CC1COC +indole rings count | 0.0000 | CCCC1CC1COC +number of 3h-indole rings | 0.0000 | CCCC1CC1COC +number of 1h-indole rings | 0.0000 | CCCC1CC1COC +number of cyclopenta-b-pyridine rings | 0.0000 | CCCC1CC1COC +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCCC1CC1COC +indazole rings count | 0.0000 | CCCC1CC1COC +number of benzisoxazole rings | 0.0000 | CCCC1CC1COC +number of benzoxazole rings | 0.0000 | CCCC1CC1COC +2,1-benzisoxazole rings count | 0.0000 | CCCC1CC1COC +naphthalene rings count | 0.0000 | CCCC1CC1COC +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCCC1CC1COC +octahydronaphthalene rings count | 0.0000 | CCCC1CC1COC +2h-1-benzopyran rings count | 0.0000 | CCCC1CC1COC +2h-1-benzopyran-2-one rings count | 0.0000 | CCCC1CC1COC +4h-1-benzopyran-4-one rings count | 0.0000 | CCCC1CC1COC +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCCC1CC1COC +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCCC1CC1COC +number of quinoline rings | 0.0000 | CCCC1CC1COC +number of isoquinoline rings | 0.0000 | CCCC1CC1COC +number of cinnoline rings | 0.0000 | CCCC1CC1COC +number of quinazoline rings | 0.0000 | CCCC1CC1COC +1,8-napthyhridine rings count | 0.0000 | CCCC1CC1COC +number of 1,7-napththyridine rings | 0.0000 | CCCC1CC1COC +number of 1,5-napththridine rings | 0.0000 | CCCC1CC1COC +number of 1,6-napthyridine rings | 0.0000 | CCCC1CC1COC +number of 2h-1,3-benzoxazine rings | 0.0000 | CCCC1CC1COC +2h-1,4-benzoxazine rings count | 0.0000 | CCCC1CC1COC +1h-2,3-benzoxazine rings count | 0.0000 | CCCC1CC1COC +number of 4h-3,1-benzoxazine rings | 0.0000 | CCCC1CC1COC +number of 2h-1,2-benzoxazine rings | 0.0000 | CCCC1CC1COC +number of 4h-1,3-benzoxazine rings | 0.0000 | CCCC1CC1COC +number of anthracene rings | 0.0000 | CCCC1CC1COC +number of phenanthrene rings | 0.0000 | CCCC1CC1COC +number of phenalene rings | 0.0000 | CCCC1CC1COC +fluorene rings count | 0.0000 | CCCC1CC1COC +number of carbazole rings | 0.0000 | CCCC1CC1COC +xanthene rings count | 0.0000 | CCCC1CC1COC +acridine rings count | 0.0000 | CCCC1CC1COC +number of norpinane rings | 0.0000 | CCCC1CC1COC +7h-purine rings count | 0.0000 | CCCC1CC1COC +number of steroid-ring-system rings | 0.0000 | CCCC1CC1COC +does the molecule contain cyclopropane rin | 1.0000 | CCCC1CC1COC +does the molecule contain spiropentane rin | 0.0000 | CCCC1CC1COC +does the molecule contain cyclobutane rin | 0.0000 | CCCC1CC1COC +does the molecule contain cyclopentane rin | 0.0000 | CCCC1CC1COC +is furan ring present | 0.0000 | CCCC1CC1COC +does the molecule contain thiophene rin | 0.0000 | CCCC1CC1COC +is pyrrole ring present | 0.0000 | CCCC1CC1COC +is 2h-pyrrole ring present | 0.0000 | CCCC1CC1COC +is 3h-pyrrole ring present | 0.0000 | CCCC1CC1COC +does the molecule contain pyrazole rin | 0.0000 | CCCC1CC1COC +is 2h-imidazole ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCCC1CC1COC +is 1,2,4-triazole ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1,2-dithiole rin | 0.0000 | CCCC1CC1COC +does the molecule contain 1,3-dithiole rin | 0.0000 | CCCC1CC1COC +is 3h-1,2-oxathiole ring present | 0.0000 | CCCC1CC1COC +does the molecule contain isoxazole rin | 0.0000 | CCCC1CC1COC +does the molecule contain oxazole rin | 0.0000 | CCCC1CC1COC +does the molecule contain thiazole rin | 0.0000 | CCCC1CC1COC +does the molecule contain isothiazole rin | 0.0000 | CCCC1CC1COC +is 1,2,3-oxadiazole ring present | 0.0000 | CCCC1CC1COC +is 1,2,4-oxadiazole ring present | 0.0000 | CCCC1CC1COC +is 1,2,5-oxadiazole ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCCC1CC1COC +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCCC1CC1COC +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCCC1CC1COC +is 1,3,2-dioxazole ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCCC1CC1COC +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCCC1CC1COC +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCCC1CC1COC +is benzene ring present | 0.0000 | CCCC1CC1COC +does the molecule contain cyclohexane rin | 0.0000 | CCCC1CC1COC +is 2h-pyran ring present | 0.0000 | CCCC1CC1COC +is 4h-pyran ring present | 0.0000 | CCCC1CC1COC +is 2h-pyran-2-one ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCCC1CC1COC +does the molecule contain 1,2-dioxin rin | 0.0000 | CCCC1CC1COC +does the molecule contain 1,3-dioxin rin | 0.0000 | CCCC1CC1COC +is pyridine ring present | 0.0000 | CCCC1CC1COC +is pyridazine ring present | 0.0000 | CCCC1CC1COC +does the molecule contain pyrimidine rin | 0.0000 | CCCC1CC1COC +is pyrazine ring present | 0.0000 | CCCC1CC1COC +is piperazine ring present | 0.0000 | CCCC1CC1COC +is 1,3,5-triazine ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCCC1CC1COC +is 1,2,3-triazine ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCCC1CC1COC +is 2h-1,3-oxazine ring present | 0.0000 | CCCC1CC1COC +is 6h-1,3-oxazine ring present | 0.0000 | CCCC1CC1COC +is 6h-1,2-oxazine ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1,4-oxazine rin | 0.0000 | CCCC1CC1COC +is 2h-1,2-oxazine ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCCC1CC1COC +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCCC1CC1COC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCCC1CC1COC +is 1,2,4-oxadiazine ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCCC1CC1COC +is morpholine ring present | 0.0000 | CCCC1CC1COC +does the molecule contain azepine rin | 0.0000 | CCCC1CC1COC +does the molecule contain oxepin rin | 0.0000 | CCCC1CC1COC +is thiepin ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCCC1CC1COC +does the molecule contain indene rin | 0.0000 | CCCC1CC1COC +does the molecule contain 2h-indene rin | 0.0000 | CCCC1CC1COC +does the molecule contain benzofuran rin | 0.0000 | CCCC1CC1COC +does the molecule contain isobenzofuran rin | 0.0000 | CCCC1CC1COC +is benzo-b-thiophene ring present | 0.0000 | CCCC1CC1COC +is benzo-c-thiophene ring present | 0.0000 | CCCC1CC1COC +does the molecule contain indole rin | 0.0000 | CCCC1CC1COC +is 3h-indole ring present | 0.0000 | CCCC1CC1COC +is 1h-indole ring present | 0.0000 | CCCC1CC1COC +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCCC1CC1COC +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCCC1CC1COC +does the molecule contain indazole rin | 0.0000 | CCCC1CC1COC +is benzisoxazole ring present | 0.0000 | CCCC1CC1COC +is benzoxazole ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCCC1CC1COC +is naphthalene ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCCC1CC1COC +does the molecule contain octahydronaphthalene rin | 0.0000 | CCCC1CC1COC +is 2h-1-benzopyran ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCCC1CC1COC +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCCC1CC1COC +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCCC1CC1COC +does the molecule contain quinoline rin | 0.0000 | CCCC1CC1COC +does the molecule contain isoquinoline rin | 0.0000 | CCCC1CC1COC +is cinnoline ring present | 0.0000 | CCCC1CC1COC +is quinazoline ring present | 0.0000 | CCCC1CC1COC +is 1,8-napthyhridine ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCCC1CC1COC +does the molecule contain 1,5-napththridine rin | 0.0000 | CCCC1CC1COC +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCC1CC1COC +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCCC1CC1COC +is 2h-1,4-benzoxazine ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCCC1CC1COC +is 4h-3,1-benzoxazine ring present | 0.0000 | CCCC1CC1COC +is 2h-1,2-benzoxazine ring present | 0.0000 | CCCC1CC1COC +is 4h-1,3-benzoxazine ring present | 0.0000 | CCCC1CC1COC +is anthracene ring present | 0.0000 | CCCC1CC1COC +is phenanthrene ring present | 0.0000 | CCCC1CC1COC +is phenalene ring present | 0.0000 | CCCC1CC1COC +does the molecule contain fluorene rin | 0.0000 | CCCC1CC1COC +does the molecule contain carbazole rin | 0.0000 | CCCC1CC1COC +is xanthene ring present | 0.0000 | CCCC1CC1COC +does the molecule contain acridine rin | 0.0000 | CCCC1CC1COC +is norpinane ring present | 0.0000 | CCCC1CC1COC +does the molecule contain 7h-purine rin | 0.0000 | CCCC1CC1COC +is steroid-ring-system ring present | 0.0000 | CCCC1CC1COC +number of single bonds | 20.0000 | C1OC1C12CC1C1OC12 +total number of double bonds | 0.0000 | C1OC1C12CC1C1OC12 +total number of triple bonds | 0.0000 | C1OC1C12CC1C1OC12 +quadruple bonds count | 0.0000 | C1OC1C12CC1C1OC12 +number of quintuple bonds | 0.0000 | C1OC1C12CC1C1OC12 +total number of hextuple bonds | 0.0000 | C1OC1C12CC1C1OC12 +number of one and a half bonds | 0.0000 | C1OC1C12CC1C1OC12 +number of two and a half bonds | 0.0000 | C1OC1C12CC1C1OC12 +three and a half bonds count | 0.0000 | C1OC1C12CC1C1OC12 +four and a half bonds count | 0.0000 | C1OC1C12CC1C1OC12 +total number of five and a half bonds | 0.0000 | C1OC1C12CC1C1OC12 +total number of aromatic bonds | 0.0000 | C1OC1C12CC1C1OC12 +ionic bonds count | 0.0000 | C1OC1C12CC1C1OC12 +hydrogen bonds count | 0.0000 | C1OC1C12CC1C1OC12 +number of three-center bonds | 0.0000 | C1OC1C12CC1C1OC12 +dative one-electron bonds count | 0.0000 | C1OC1C12CC1C1OC12 +number of dative two-electron bonds | 0.0000 | C1OC1C12CC1C1OC12 +zero-order bonds count | 0.0000 | C1OC1C12CC1C1OC12 +bonds count | 20.0000 | C1OC1C12CC1C1OC12 +number of rotable bonds | 1.0000 | C1OC1C12CC1C1OC12 +total number of valence electrons | 48.0000 | C1OC1C12CC1C1OC12 +molecular mass | 0.0342 | C1OC1C12CC1C1OC12 +carbon atoms ratio | 0.4118 | C1OC1C12CC1C1OC12 +ratio of hydrogen atoms | 0.4706 | C1OC1C12CC1C1OC12 +ratio of nitrogen atoms | 0.0000 | C1OC1C12CC1C1OC12 +oxygen atoms ratio | 0.1176 | C1OC1C12CC1C1OC12 +total number of carbon atoms | 7.0000 | C1OC1C12CC1C1OC12 +number of hydrogen atoms | 8.0000 | C1OC1C12CC1C1OC12 +number of nitrogen atoms | 0.0000 | C1OC1C12CC1C1OC12 +number of oxygen atoms | 2.0000 | C1OC1C12CC1C1OC12 +number of atoms | 17.0000 | C1OC1C12CC1C1OC12 +total number of hydrogen bond acceptors | 2.0000 | C1OC1C12CC1C1OC12 +total number of hydrogen bond donors | 0.0000 | C1OC1C12CC1C1OC12 +1st principal moments ratio | 0.0007 | C1OC1C12CC1C1OC12 +second PMI | 0.0005 | C1OC1C12CC1C1OC12 +2nd principal moments ratio (PMI) | 0.0006 | C1OC1C12CC1C1OC12 +the geometric deviation of a TRISO particle from a perfect sphere | 0.3422 | C1OC1C12CC1C1OC12 +eccentricity | 0.9512 | C1OC1C12CC1C1OC12 +first NPR | 0.3084 | C1OC1C12CC1C1OC12 +second normalized principal moments ratio | 0.8805 | C1OC1C12CC1C1OC12 +RMS distance of the molecule's atoms from its center of mass | 1.9918 | C1OC1C12CC1C1OC12 +spherocity index of a molecule | 0.3896 | C1OC1C12CC1C1OC12 +number of unique environments for carbon | 7.0000 | C1OC1C12CC1C1OC12 +number of unique environments for hydrogen | 6.0000 | C1OC1C12CC1C1OC12 +number of unique environments for nitrogen | 0.0000 | C1OC1C12CC1C1OC12 +number of unique environments for oxygen | 2.0000 | C1OC1C12CC1C1OC12 +number of unique environments for phosphorus | 0.0000 | C1OC1C12CC1C1OC12 +number of unique environments for sulfur | 0.0000 | C1OC1C12CC1C1OC12 +number of unique environments for fluorine | 0.0000 | C1OC1C12CC1C1OC12 +unique canonical chlorine rankings | 0.0000 | C1OC1C12CC1C1OC12 +number of unique environments for bromine | 0.0000 | C1OC1C12CC1C1OC12 +unique canonical iodine rankings | 0.0000 | C1OC1C12CC1C1OC12 +carboxyl group count | 0.0000 | C1OC1C12CC1C1OC12 +number of CO groups | 0.0000 | C1OC1C12CC1C1OC12 +number of C4H10O groups | 2.0000 | C1OC1C12CC1C1OC12 +number of alkanol groups | 0.0000 | C1OC1C12CC1C1OC12 +thiol group count | 0.0000 | C1OC1C12CC1C1OC12 +halogen group count | 0.0000 | C1OC1C12CC1C1OC12 +amine group count | 0.0000 | C1OC1C12CC1C1OC12 +amide group count | 0.0000 | C1OC1C12CC1C1OC12 +number of ketone groups | 0.0000 | C1OC1C12CC1C1OC12 +is carboxyl group present | 0.0000 | C1OC1C12CC1C1OC12 +is carbonyl group present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain ether group | 1.0000 | C1OC1C12CC1C1OC12 +does the molecule contain alkanol group | 0.0000 | C1OC1C12CC1C1OC12 +is thiol group present | 0.0000 | C1OC1C12CC1C1OC12 +is halogen group present | 0.0000 | C1OC1C12CC1C1OC12 +is amine group present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain amide group | 0.0000 | C1OC1C12CC1C1OC12 +is ketone group present | 0.0000 | C1OC1C12CC1C1OC12 +number of cyclopropane rings | 1.0000 | C1OC1C12CC1C1OC12 +spiropentane rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of cyclobutane rings | 1.0000 | C1OC1C12CC1C1OC12 +number of cyclopentane rings | 1.0000 | C1OC1C12CC1C1OC12 +furan rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of thiophene rings | 0.0000 | C1OC1C12CC1C1OC12 +number of pyrrole rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 2h-pyrrole rings | 0.0000 | C1OC1C12CC1C1OC12 +3h-pyrrole rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of pyrazole rings | 0.0000 | C1OC1C12CC1C1OC12 +2h-imidazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +1,2,3-triazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,2,4-triazole rings | 0.0000 | C1OC1C12CC1C1OC12 +1,2-dithiole rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,3-dithiole rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 3h-1,2-oxathiole rings | 0.0000 | C1OC1C12CC1C1OC12 +number of isoxazole rings | 0.0000 | C1OC1C12CC1C1OC12 +oxazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +thiazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +isothiazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,2,3-oxadiazole rings | 0.0000 | C1OC1C12CC1C1OC12 +1,2,4-oxadiazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +1,2,5-oxadiazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +1,3,4-oxadiazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +1,2,3,4-oxatriazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,2,3,5-oxatriazole rings | 0.0000 | C1OC1C12CC1C1OC12 +3h-1,2,3-dioxazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +1,2,4-dioxazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +1,3,2-dioxazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,3,4-dioxazole rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,3-oxathiole rings | 0.0000 | C1OC1C12CC1C1OC12 +benzene rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of cyclohexane rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 2h-pyran rings | 0.0000 | C1OC1C12CC1C1OC12 +4h-pyran rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 2h-pyran-2-one rings | 0.0000 | C1OC1C12CC1C1OC12 +4h-pyran-4-one rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,2-dioxin rings | 0.0000 | C1OC1C12CC1C1OC12 +1,3-dioxin rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of pyridine rings | 0.0000 | C1OC1C12CC1C1OC12 +pyridazine rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of pyrimidine rings | 0.0000 | C1OC1C12CC1C1OC12 +pyrazine rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of piperazine rings | 0.0000 | C1OC1C12CC1C1OC12 +1,3,5-triazine rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,2,4-triazine rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,2,3-triazine rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 4h-1,2-oxazine rings | 0.0000 | C1OC1C12CC1C1OC12 +2h-1,3-oxazine rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 6h-1,3-oxazine rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 6h-1,2-oxazine rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,4-oxazine rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 2h-1,2-oxazine rings | 0.0000 | C1OC1C12CC1C1OC12 +4h-1,4-oxazine rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,2,5-oxathiazine rings | 0.0000 | C1OC1C12CC1C1OC12 +1,2,6-oxathiazine rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,2,4-oxadiazine rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,3,5-oxadiazine rings | 0.0000 | C1OC1C12CC1C1OC12 +number of morpholine rings | 0.0000 | C1OC1C12CC1C1OC12 +azepine rings count | 0.0000 | C1OC1C12CC1C1OC12 +oxepin rings count | 0.0000 | C1OC1C12CC1C1OC12 +thiepin rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 4h-1,2-diazepine rings | 0.0000 | C1OC1C12CC1C1OC12 +indene rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 2h-indene rings | 0.0000 | C1OC1C12CC1C1OC12 +number of benzofuran rings | 0.0000 | C1OC1C12CC1C1OC12 +isobenzofuran rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of benzo-b-thiophene rings | 0.0000 | C1OC1C12CC1C1OC12 +benzo-c-thiophene rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of indole rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 3h-indole rings | 0.0000 | C1OC1C12CC1C1OC12 +1h-indole rings count | 0.0000 | C1OC1C12CC1C1OC12 +cyclopenta-b-pyridine rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | C1OC1C12CC1C1OC12 +number of indazole rings | 0.0000 | C1OC1C12CC1C1OC12 +number of benzisoxazole rings | 0.0000 | C1OC1C12CC1C1OC12 +benzoxazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +2,1-benzisoxazole rings count | 0.0000 | C1OC1C12CC1C1OC12 +naphthalene rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | C1OC1C12CC1C1OC12 +octahydronaphthalene rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 2h-1-benzopyran rings | 0.0000 | C1OC1C12CC1C1OC12 +2h-1-benzopyran-2-one rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 4h-1-benzopyran-4-one rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 1h-2-benzopyran-1-one rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 3h-2-benzopyran-1-one rings | 0.0000 | C1OC1C12CC1C1OC12 +quinoline rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of isoquinoline rings | 0.0000 | C1OC1C12CC1C1OC12 +number of cinnoline rings | 0.0000 | C1OC1C12CC1C1OC12 +quinazoline rings count | 0.0000 | C1OC1C12CC1C1OC12 +1,8-napthyhridine rings count | 0.0000 | C1OC1C12CC1C1OC12 +1,7-napththyridine rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,5-napththridine rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 1,6-napthyridine rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 2h-1,3-benzoxazine rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 2h-1,4-benzoxazine rings | 0.0000 | C1OC1C12CC1C1OC12 +number of 1h-2,3-benzoxazine rings | 0.0000 | C1OC1C12CC1C1OC12 +4h-3,1-benzoxazine rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of 2h-1,2-benzoxazine rings | 0.0000 | C1OC1C12CC1C1OC12 +4h-1,3-benzoxazine rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of anthracene rings | 0.0000 | C1OC1C12CC1C1OC12 +number of phenanthrene rings | 0.0000 | C1OC1C12CC1C1OC12 +number of phenalene rings | 0.0000 | C1OC1C12CC1C1OC12 +fluorene rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of carbazole rings | 0.0000 | C1OC1C12CC1C1OC12 +xanthene rings count | 0.0000 | C1OC1C12CC1C1OC12 +acridine rings count | 0.0000 | C1OC1C12CC1C1OC12 +norpinane rings count | 0.0000 | C1OC1C12CC1C1OC12 +7h-purine rings count | 0.0000 | C1OC1C12CC1C1OC12 +number of steroid-ring-system rings | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain cyclopropane rin | 1.0000 | C1OC1C12CC1C1OC12 +does the molecule contain spiropentane rin | 0.0000 | C1OC1C12CC1C1OC12 +is cyclobutane ring present | 1.0000 | C1OC1C12CC1C1OC12 +does the molecule contain cyclopentane rin | 1.0000 | C1OC1C12CC1C1OC12 +does the molecule contain furan rin | 0.0000 | C1OC1C12CC1C1OC12 +is thiophene ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain pyrrole rin | 0.0000 | C1OC1C12CC1C1OC12 +is 2h-pyrrole ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 3h-pyrrole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain pyrazole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 2h-imidazole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,2,3-triazole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,2,4-triazole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,2-dithiole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,3-dithiole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C1OC1C12CC1C1OC12 +is isoxazole ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain oxazole rin | 0.0000 | C1OC1C12CC1C1OC12 +is thiazole ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain isothiazole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C1OC1C12CC1C1OC12 +is 1,2,5-oxadiazole ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C1OC1C12CC1C1OC12 +is 1,2,3,5-oxatriazole ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | C1OC1C12CC1C1OC12 +is 1,3,4-dioxazole ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1,3-oxathiole ring present | 0.0000 | C1OC1C12CC1C1OC12 +is benzene ring present | 0.0000 | C1OC1C12CC1C1OC12 +is cyclohexane ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 2h-pyran ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 4h-pyran ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 2h-pyran-2-one ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 4h-pyran-4-one ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1,2-dioxin ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,3-dioxin rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain pyridine rin | 0.0000 | C1OC1C12CC1C1OC12 +is pyridazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is pyrimidine ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain pyrazine rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain piperazine rin | 0.0000 | C1OC1C12CC1C1OC12 +is 1,3,5-triazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1,2,4-triazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,2,3-triazine rin | 0.0000 | C1OC1C12CC1C1OC12 +is 4h-1,2-oxazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 2h-1,3-oxazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 6h-1,3-oxazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 6h-1,2-oxazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1,4-oxazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | C1OC1C12CC1C1OC12 +is 1,2,6-oxathiazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1,2,4-oxadiazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1,3,5-oxadiazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is morpholine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is azepine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is oxepin ring present | 0.0000 | C1OC1C12CC1C1OC12 +is thiepin ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 4h-1,2-diazepine ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain indene rin | 0.0000 | C1OC1C12CC1C1OC12 +is 2h-indene ring present | 0.0000 | C1OC1C12CC1C1OC12 +is benzofuran ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain isobenzofuran rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain benzo-b-thiophene rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain benzo-c-thiophene rin | 0.0000 | C1OC1C12CC1C1OC12 +is indole ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 3h-indole ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1h-indole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | C1OC1C12CC1C1OC12 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | C1OC1C12CC1C1OC12 +is indazole ring present | 0.0000 | C1OC1C12CC1C1OC12 +is benzisoxazole ring present | 0.0000 | C1OC1C12CC1C1OC12 +is benzoxazole ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | C1OC1C12CC1C1OC12 +is naphthalene ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain octahydronaphthalene rin | 0.0000 | C1OC1C12CC1C1OC12 +is 2h-1-benzopyran ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 2h-1-benzopyran-2-one ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | C1OC1C12CC1C1OC12 +is quinoline ring present | 0.0000 | C1OC1C12CC1C1OC12 +is isoquinoline ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain cinnoline rin | 0.0000 | C1OC1C12CC1C1OC12 +is quinazoline ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1,8-napthyhridine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1,7-napththyridine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1,5-napththridine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1,6-napthyridine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 2h-1,3-benzoxazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 2h-1,4-benzoxazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 1h-2,3-benzoxazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 4h-3,1-benzoxazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is 2h-1,2-benzoxazine ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | C1OC1C12CC1C1OC12 +is anthracene ring present | 0.0000 | C1OC1C12CC1C1OC12 +is phenanthrene ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain phenalene rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain fluorene rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain carbazole rin | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain xanthene rin | 0.0000 | C1OC1C12CC1C1OC12 +is acridine ring present | 0.0000 | C1OC1C12CC1C1OC12 +does the molecule contain norpinane rin | 0.0000 | C1OC1C12CC1C1OC12 +is 7h-purine ring present | 0.0000 | C1OC1C12CC1C1OC12 +is steroid-ring-system ring present | 0.0000 | C1OC1C12CC1C1OC12 +single bonds count | 33.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +double bonds count | 1.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +triple bonds count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of quadruple bonds | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +quintuple bonds count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +hextuple bonds count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +total number of one and a half bonds | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +two and a half bonds count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of three and a half bonds | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +four and a half bonds count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +total number of five and a half bonds | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of aromatic bonds | 16.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of ionic bonds | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +total number of hydrogen bonds | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +total number of three-center bonds | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +total number of dative one-electron bonds | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of dative two-electron bonds | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +total number of zero-order bonds | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +total number of bonds | 50.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +rotable bonds count | 10.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +valence electrons count | 136.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +molecular mass | 0.1007 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +percent of carbon atoms | 0.4167 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +percent of hydrogen atoms | 0.4583 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +percent of nitrogen atoms | 0.0417 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +oxygen atoms ratio | 0.0833 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +carbon atoms count | 20.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +hydrogen atoms count | 22.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +nitrogen atoms count | 2.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of oxygen atoms | 4.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of atoms | 48.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +hydrogen bond acceptors count | 5.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +total number of hydrogen bond donors | 1.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +first PMI | 0.0074 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +second principal moments ratio (PMI) | 0.0086 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +third PMI | 0.0091 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +asphericity of a molecule | 0.5519 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +eccentricity | 0.9821 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1st normalized principal moments ratio | 0.1883 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +second normalized principal moments ratio | 0.9378 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +RMS distance of the molecule's atoms from its center of mass | 4.7063 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +closeness to a perfect sphere | 0.2113 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of unique environments for carbon | 16.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +unique canonical hydrogen rankings | 10.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of unique environments for nitrogen | 2.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of unique environments for oxygen | 3.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of unique environments for phosphorus | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +unique canonical sulfur rankings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of unique environments for fluorine | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +unique canonical chlorine rankings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +unique canonical bromine rankings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of unique environments for iodine | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of CHO2 groups | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of carbonyl groups | 1.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of ether groups | 2.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +alkanol group count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of thiol groups | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of halogen groups | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of amine groups | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of amide groups | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +ketone group count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain carboxyl group | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is carbonyl group present | 1.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is ether group present | 1.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain alkanol group | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain thiol group | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain halogen group | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is amine group present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is amide group present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain ketone group | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of cyclopropane rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +spiropentane rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of cyclobutane rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of cyclopentane rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +furan rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +thiophene rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +pyrrole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 2h-pyrrole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 3h-pyrrole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +pyrazole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 2h-imidazole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,2,3-triazole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1,2,4-triazole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1,2-dithiole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,3-dithiole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +3h-1,2-oxathiole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of isoxazole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +oxazole rings count | 1.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of thiazole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +isothiazole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1,2,3-oxadiazole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,2,4-oxadiazole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,2,5-oxadiazole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,3,4-oxadiazole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,2,4-dioxazole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,3,2-dioxazole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1,3,4-dioxazole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,3-oxathiole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of benzene rings | 2.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +cyclohexane rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 2h-pyran rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +4h-pyran rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 2h-pyran-2-one rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +4h-pyran-4-one rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,2-dioxin rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,3-dioxin rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of pyridine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of pyridazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +pyrimidine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +pyrazine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of piperazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,3,5-triazine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1,2,4-triazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1,2,3-triazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 4h-1,2-oxazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 2h-1,3-oxazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 6h-1,3-oxazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 6h-1,2-oxazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1,4-oxazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +2h-1,2-oxazine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 4h-1,4-oxazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,2,5-oxathiazine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,2,6-oxathiazine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1,2,4-oxadiazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1,3,5-oxadiazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of morpholine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +azepine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of oxepin rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +thiepin rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 4h-1,2-diazepine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of indene rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +2h-indene rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of benzofuran rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of isobenzofuran rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +benzo-b-thiophene rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +benzo-c-thiophene rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of indole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 3h-indole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1h-indole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +cyclopenta-b-pyridine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +indazole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of benzisoxazole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of benzoxazole rings | 1.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +2,1-benzisoxazole rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of naphthalene rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +octahydronaphthalene rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 2h-1-benzopyran rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +2h-1-benzopyran-2-one rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +3h-2-benzopyran-1-one rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +quinoline rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +isoquinoline rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +cinnoline rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of quinazoline rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,8-napthyhridine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,7-napththyridine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,5-napththridine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1,6-napthyridine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +2h-1,3-benzoxazine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +2h-1,4-benzoxazine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +1h-2,3-benzoxazine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +2h-1,2-benzoxazine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +anthracene rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +phenanthrene rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +phenalene rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of fluorene rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of carbazole rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +xanthene rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +number of acridine rings | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +norpinane rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +7h-purine rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +steroid-ring-system rings count | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is cyclopropane ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain spiropentane rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain cyclobutane rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is cyclopentane ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is furan ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is thiophene ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is pyrrole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 2h-pyrrole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 3h-pyrrole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is pyrazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 2h-imidazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,2,3-triazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,2-dithiole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,3-dithiole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is isoxazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain oxazole rin | 1.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain thiazole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is isothiazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,3,4-oxadiazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,3,2-dioxazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,3-oxathiole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is benzene ring present | 1.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain cyclohexane rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 2h-pyran rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 4h-pyran ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,3-dioxin ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is pyridine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain pyridazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain pyrimidine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is pyrazine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain piperazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,3,5-triazine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,2,3-triazine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 4h-1,2-oxazine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 6h-1,3-oxazine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 4h-1,4-oxazine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,3,5-oxadiazine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain morpholine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain azepine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is oxepin ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is thiepin ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 4h-1,2-diazepine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain indene rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 2h-indene rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain benzofuran rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is isobenzofuran ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is benzo-c-thiophene ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain indole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 3h-indole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1h-indole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is indazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain benzisoxazole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain benzoxazole rin | 1.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is naphthalene ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 2h-1-benzopyran ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is quinoline ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain isoquinoline rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is cinnoline ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain quinazoline rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,7-napththyridine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,5-napththridine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 1,6-napthyridine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain anthracene rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is phenanthrene ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is phenalene ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is fluorene ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is carbazole ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is xanthene ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain acridine rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain norpinane rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +is 7h-purine ring present | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1 +total number of single bonds | 28.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +total number of double bonds | 5.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of triple bonds | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of quadruple bonds | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +quintuple bonds count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +hextuple bonds count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of one and a half bonds | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +total number of two and a half bonds | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +three and a half bonds count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +total number of four and a half bonds | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +total number of five and a half bonds | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +aromatic bonds count | 12.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of ionic bonds | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of hydrogen bonds | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of three-center bonds | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +total number of dative one-electron bonds | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of dative two-electron bonds | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +zero-order bonds count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of bonds | 45.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of rotable bonds | 9.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of valence electrons | 140.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +molecular weight | 0.1088 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +carbon atoms ratio | 0.3409 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +hydrogen atoms ratio | 0.4091 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +ratio of nitrogen atoms | 0.0909 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +percent of oxygen atoms | 0.1364 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +total number of carbon atoms | 15.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +hydrogen atoms count | 18.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of nitrogen atoms | 4.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +total number of oxygen atoms | 6.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of atoms | 44.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +hydrogen bond acceptors count | 8.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +total number of hydrogen bond donors | 3.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +first PMI | 0.0065 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +second principal moments ratio (PMI) | 0.0080 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +2nd principal moments ratio (PMI) | 0.0086 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +asphericity of a molecule | 0.3291 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +eccentricity | 0.9846 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +first normalized principal moments ratio | 0.1746 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +2nd normalized principal moments ratio | 0.9155 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +root-mean-square distance of the atoms from its center of mass | 4.3815 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +spherocity index of a molecule | 0.1767 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +unique canonical carbon rankings | 13.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +unique canonical hydrogen rankings | 9.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of unique environments for nitrogen | 4.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of unique environments for oxygen | 5.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of unique environments for phosphorus | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +unique canonical sulfur rankings | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +unique canonical fluorine rankings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of unique environments for chlorine | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of unique environments for bromine | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +unique canonical iodine rankings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of carboxyl groups | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +carbonyl group count | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of C4H10O groups | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +alkanol group count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +thiol group count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +halogen group count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +amine group count | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of amide groups | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +ketone group count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is carboxyl group present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain carbonyl group | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain ether group | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is alkanol group present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain thiol group | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain halogen group | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain amine group | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is amide group present | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain ketone group | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of cyclopropane rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +spiropentane rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of cyclobutane rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of cyclopentane rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of furan rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +thiophene rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of pyrrole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +2h-pyrrole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +3h-pyrrole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of pyrazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 2h-imidazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,2,3-triazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,2,4-triazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,2-dithiole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,3-dithiole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +3h-1,2-oxathiole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of isoxazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of oxazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of thiazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of isothiazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,2,3-oxadiazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,2,4-oxadiazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,2,5-oxadiazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,3,4-oxadiazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,2,3,4-oxatriazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +3h-1,2,3-dioxazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,2,4-dioxazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,3,2-dioxazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,3,4-dioxazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +5h-1,2,5-oxathiazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,3-oxathiole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +benzene rings count | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +cyclohexane rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +2h-pyran rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +4h-pyran rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 2h-pyran-2-one rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +4h-pyran-4-one rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,2-dioxin rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,3-dioxin rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +pyridine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of pyridazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of pyrimidine rings | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of pyrazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of piperazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,3,5-triazine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,2,4-triazine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,2,3-triazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 4h-1,2-oxazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 2h-1,3-oxazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +6h-1,3-oxazine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +6h-1,2-oxazine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,4-oxazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 2h-1,2-oxazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 4h-1,4-oxazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,2,5-oxathiazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,2,6-oxathiazine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,2,4-oxadiazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,3,5-oxadiazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of morpholine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +azepine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of oxepin rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +thiepin rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 4h-1,2-diazepine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of indene rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +2h-indene rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +benzofuran rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of isobenzofuran rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +benzo-b-thiophene rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of benzo-c-thiophene rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of indole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +3h-indole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1h-indole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +cyclopenta-b-pyridine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +indazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +benzisoxazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +benzoxazole rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 2,1-benzisoxazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of naphthalene rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of octahydronaphthalene rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +2h-1-benzopyran rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +2h-1-benzopyran-2-one rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1h-2-benzopyran-1-one rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 3h-2-benzopyran-1-one rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +quinoline rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of isoquinoline rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +cinnoline rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of quinazoline rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,8-napthyhridine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +1,7-napththyridine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,5-napththridine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1,6-napthyridine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 2h-1,3-benzoxazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 2h-1,4-benzoxazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 1h-2,3-benzoxazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of 4h-3,1-benzoxazine rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +2h-1,2-benzoxazine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +4h-1,3-benzoxazine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +anthracene rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of phenanthrene rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of phenalene rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +fluorene rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of carbazole rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +xanthene rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +acridine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +norpinane rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +7h-purine rings count | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +number of steroid-ring-system rings | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is cyclopropane ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is spiropentane ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is cyclobutane ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is cyclopentane ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is furan ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain thiophene rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain pyrrole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 2h-pyrrole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 3h-pyrrole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain pyrazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 2h-imidazole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,2,3-triazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,2-dithiole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,3-dithiole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain isoxazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain oxazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain thiazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain isothiazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,2,4-oxadiazole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,2,5-oxadiazole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,3,4-oxadiazole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,3,4-dioxazole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,3-oxathiole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is benzene ring present | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is cyclohexane ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 2h-pyran ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 4h-pyran rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,2-dioxin ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,3-dioxin ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is pyridine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain pyridazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is pyrimidine ring present | 1.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is pyrazine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain piperazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,3,5-triazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,2,4-triazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,2,3-triazine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 4h-1,2-oxazine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 6h-1,3-oxazine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,4-oxazine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 2h-1,2-oxazine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,2,5-oxathiazine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,2,4-oxadiazine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is morpholine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain azepine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is oxepin ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is thiepin ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 4h-1,2-diazepine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is indene ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 2h-indene rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain benzofuran rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is isobenzofuran ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is benzo-b-thiophene ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is benzo-c-thiophene ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain indole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 3h-indole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1h-indole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is cyclopenta-b-pyridine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is indazole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain benzisoxazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is benzoxazole ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain naphthalene rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is octahydronaphthalene ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 2h-1-benzopyran ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 2h-1-benzopyran-2-one ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is quinoline ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is isoquinoline ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain cinnoline rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is quinazoline ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,7-napththyridine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1,5-napththridine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 2h-1,3-benzoxazine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 1h-2,3-benzoxazine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is 2h-1,2-benzoxazine ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is anthracene ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain phenanthrene rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is phenalene ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is fluorene ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain carbazole rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain xanthene rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain acridine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +is norpinane ring present | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain 7h-purine rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +does the molecule contain steroid-ring-system rin | 0.0000 | COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O +single bonds count | 19.0000 | COc1cc2c(cc1O)CCC2 +number of double bonds | 0.0000 | COc1cc2c(cc1O)CCC2 +triple bonds count | 0.0000 | COc1cc2c(cc1O)CCC2 +quadruple bonds count | 0.0000 | COc1cc2c(cc1O)CCC2 +total number of quintuple bonds | 0.0000 | COc1cc2c(cc1O)CCC2 +hextuple bonds count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of one and a half bonds | 0.0000 | COc1cc2c(cc1O)CCC2 +number of two and a half bonds | 0.0000 | COc1cc2c(cc1O)CCC2 +number of three and a half bonds | 0.0000 | COc1cc2c(cc1O)CCC2 +number of four and a half bonds | 0.0000 | COc1cc2c(cc1O)CCC2 +number of five and a half bonds | 0.0000 | COc1cc2c(cc1O)CCC2 +total number of aromatic bonds | 6.0000 | COc1cc2c(cc1O)CCC2 +total number of ionic bonds | 0.0000 | COc1cc2c(cc1O)CCC2 +hydrogen bonds count | 0.0000 | COc1cc2c(cc1O)CCC2 +total number of three-center bonds | 0.0000 | COc1cc2c(cc1O)CCC2 +total number of dative one-electron bonds | 0.0000 | COc1cc2c(cc1O)CCC2 +dative two-electron bonds count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of zero-order bonds | 0.0000 | COc1cc2c(cc1O)CCC2 +number of bonds | 25.0000 | COc1cc2c(cc1O)CCC2 +number of rotable bonds | 3.0000 | COc1cc2c(cc1O)CCC2 +total number of valence electrons | 64.0000 | COc1cc2c(cc1O)CCC2 +molecular mass | 0.0457 | COc1cc2c(cc1O)CCC2 +percent of carbon atoms | 0.4167 | COc1cc2c(cc1O)CCC2 +hydrogen atoms ratio | 0.5000 | COc1cc2c(cc1O)CCC2 +percent of nitrogen atoms | 0.0000 | COc1cc2c(cc1O)CCC2 +ratio of oxygen atoms | 0.0833 | COc1cc2c(cc1O)CCC2 +carbon atoms count | 10.0000 | COc1cc2c(cc1O)CCC2 +total number of hydrogen atoms | 12.0000 | COc1cc2c(cc1O)CCC2 +number of nitrogen atoms | 0.0000 | COc1cc2c(cc1O)CCC2 +number of oxygen atoms | 2.0000 | COc1cc2c(cc1O)CCC2 +atoms count | 24.0000 | COc1cc2c(cc1O)CCC2 +total number of hydrogen bond acceptors | 2.0000 | COc1cc2c(cc1O)CCC2 +total number of hydrogen bond donors | 1.0000 | COc1cc2c(cc1O)CCC2 +1st principal moments ratio | 0.0015 | COc1cc2c(cc1O)CCC2 +second PMI | 0.0009 | COc1cc2c(cc1O)CCC2 +third PMI | 0.0013 | COc1cc2c(cc1O)CCC2 +the geometric deviation of a TRISO particle from a perfect sphere | 0.3957 | COc1cc2c(cc1O)CCC2 +eccentricity | 0.9609 | COc1cc2c(cc1O)CCC2 +1st normalized principal moments ratio | 0.2770 | COc1cc2c(cc1O)CCC2 +second normalized principal moments ratio | 0.7398 | COc1cc2c(cc1O)CCC2 +root-mean-square distance of the atoms from its center of mass | 2.5054 | COc1cc2c(cc1O)CCC2 +spherocity index | 0.0980 | COc1cc2c(cc1O)CCC2 +unique canonical carbon rankings | 10.0000 | COc1cc2c(cc1O)CCC2 +number of unique environments for hydrogen | 7.0000 | COc1cc2c(cc1O)CCC2 +unique canonical nitrogen rankings | 0.0000 | COc1cc2c(cc1O)CCC2 +unique canonical oxygen rankings | 2.0000 | COc1cc2c(cc1O)CCC2 +number of unique environments for phosphorus | 0.0000 | COc1cc2c(cc1O)CCC2 +number of unique environments for sulfur | 0.0000 | COc1cc2c(cc1O)CCC2 +number of unique environments for fluorine | 0.0000 | COc1cc2c(cc1O)CCC2 +number of unique environments for chlorine | 0.0000 | COc1cc2c(cc1O)CCC2 +number of unique environments for bromine | 0.0000 | COc1cc2c(cc1O)CCC2 +unique canonical iodine rankings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of CHO2 groups | 0.0000 | COc1cc2c(cc1O)CCC2 +carbonyl group count | 0.0000 | COc1cc2c(cc1O)CCC2 +ether group count | 1.0000 | COc1cc2c(cc1O)CCC2 +alkanol group count | 1.0000 | COc1cc2c(cc1O)CCC2 +thiol group count | 0.0000 | COc1cc2c(cc1O)CCC2 +halogen group count | 0.0000 | COc1cc2c(cc1O)CCC2 +amine group count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of amide groups | 0.0000 | COc1cc2c(cc1O)CCC2 +number of ketone groups | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain carboxyl group | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain carbonyl group | 0.0000 | COc1cc2c(cc1O)CCC2 +is ether group present | 1.0000 | COc1cc2c(cc1O)CCC2 +is alkanol group present | 1.0000 | COc1cc2c(cc1O)CCC2 +is thiol group present | 0.0000 | COc1cc2c(cc1O)CCC2 +is halogen group present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain amine group | 0.0000 | COc1cc2c(cc1O)CCC2 +is amide group present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain ketone group | 0.0000 | COc1cc2c(cc1O)CCC2 +number of cyclopropane rings | 0.0000 | COc1cc2c(cc1O)CCC2 +spiropentane rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +cyclobutane rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +cyclopentane rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +furan rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of thiophene rings | 0.0000 | COc1cc2c(cc1O)CCC2 +pyrrole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +2h-pyrrole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +3h-pyrrole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of pyrazole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 2h-imidazole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +1,2,3-triazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,2,4-triazole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +1,2-dithiole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +1,3-dithiole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 3h-1,2-oxathiole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of isoxazole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +oxazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +thiazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of isothiazole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,2,3-oxadiazole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +1,2,4-oxadiazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +1,2,5-oxadiazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +1,3,4-oxadiazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +1,2,3,4-oxatriazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +3h-1,2,3-dioxazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,2,4-dioxazole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,3,2-dioxazole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,3,4-dioxazole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,3-oxathiole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +benzene rings count | 1.0000 | COc1cc2c(cc1O)CCC2 +number of cyclohexane rings | 0.0000 | COc1cc2c(cc1O)CCC2 +2h-pyran rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 4h-pyran rings | 0.0000 | COc1cc2c(cc1O)CCC2 +2h-pyran-2-one rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 4h-pyran-4-one rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,2-dioxin rings | 0.0000 | COc1cc2c(cc1O)CCC2 +1,3-dioxin rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +pyridine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of pyridazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +pyrimidine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +pyrazine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of piperazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,3,5-triazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +1,2,4-triazine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +1,2,3-triazine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +4h-1,2-oxazine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +2h-1,3-oxazine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +6h-1,3-oxazine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 6h-1,2-oxazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,4-oxazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 2h-1,2-oxazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 4h-1,4-oxazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +1,2,5-oxathiazine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,2,6-oxathiazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,2,4-oxadiazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +1,3,5-oxadiazine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of morpholine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of azepine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of oxepin rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of thiepin rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 4h-1,2-diazepine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of indene rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 2h-indene rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of benzofuran rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of isobenzofuran rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of benzo-b-thiophene rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of benzo-c-thiophene rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of indole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 3h-indole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1h-indole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +cyclopenta-b-pyridine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +indazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +benzisoxazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +benzoxazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 2,1-benzisoxazole rings | 0.0000 | COc1cc2c(cc1O)CCC2 +naphthalene rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of octahydronaphthalene rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 2h-1-benzopyran rings | 0.0000 | COc1cc2c(cc1O)CCC2 +2h-1-benzopyran-2-one rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +4h-1-benzopyran-4-one rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of quinoline rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of isoquinoline rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of cinnoline rings | 0.0000 | COc1cc2c(cc1O)CCC2 +quinazoline rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,8-napthyhridine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,7-napththyridine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 1,5-napththridine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +1,6-napthyridine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +1h-2,3-benzoxazine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 2h-1,2-benzoxazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of 4h-1,3-benzoxazine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +anthracene rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of phenanthrene rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of phenalene rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of fluorene rings | 0.0000 | COc1cc2c(cc1O)CCC2 +carbazole rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +number of xanthene rings | 0.0000 | COc1cc2c(cc1O)CCC2 +number of acridine rings | 0.0000 | COc1cc2c(cc1O)CCC2 +norpinane rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +7h-purine rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +steroid-ring-system rings count | 0.0000 | COc1cc2c(cc1O)CCC2 +is cyclopropane ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is spiropentane ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain cyclobutane rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is cyclopentane ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is furan ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain thiophene rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain pyrrole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 2h-pyrrole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 3h-pyrrole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain pyrazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 2h-imidazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,2,4-triazole ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,3-dithiole ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 3h-1,2-oxathiole ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain isoxazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is oxazole ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain thiazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain isothiazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,3,2-dioxazole ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,3,4-dioxazole ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain benzene rin | 1.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain cyclohexane rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 2h-pyran ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 4h-pyran rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 4h-pyran-4-one ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,3-dioxin rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is pyridine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is pyridazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain pyrimidine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain pyrazine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is piperazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,3,5-triazine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,2,4-triazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2,3-triazine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 2h-1,3-oxazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 6h-1,3-oxazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 6h-1,2-oxazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,4-oxazine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 2h-1,2-oxazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 4h-1,4-oxazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,2,4-oxadiazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,3,5-oxadiazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain morpholine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain azepine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain oxepin rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is thiepin ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 4h-1,2-diazepine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain indene rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 2h-indene rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is benzofuran ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain isobenzofuran rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is benzo-b-thiophene ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is benzo-c-thiophene ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain indole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 3h-indole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1h-indole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is cyclopenta-b-pyridine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain indazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is benzisoxazole ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain benzoxazole rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 2,1-benzisoxazole ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is naphthalene ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is octahydronaphthalene ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 3h-2-benzopyran-1-one ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is quinoline ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain isoquinoline rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is cinnoline ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain quinazoline rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,8-napthyhridine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,7-napththyridine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,5-napththridine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 1,6-napthyridine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 2h-1,4-benzoxazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 4h-1,3-benzoxazine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is anthracene ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain phenanthrene rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain phenalene rin | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain fluorene rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is carbazole ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is xanthene ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +does the molecule contain acridine rin | 0.0000 | COc1cc2c(cc1O)CCC2 +is norpinane ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is 7h-purine ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +is steroid-ring-system ring present | 0.0000 | COc1cc2c(cc1O)CCC2 +number of single bonds | 15.0000 | COC=NCC(O)C=O +double bonds count | 2.0000 | COC=NCC(O)C=O +triple bonds count | 0.0000 | COC=NCC(O)C=O +number of quadruple bonds | 0.0000 | COC=NCC(O)C=O +number of quintuple bonds | 0.0000 | COC=NCC(O)C=O +total number of hextuple bonds | 0.0000 | COC=NCC(O)C=O +one and a half bonds count | 0.0000 | COC=NCC(O)C=O +two and a half bonds count | 0.0000 | COC=NCC(O)C=O +total number of three and a half bonds | 0.0000 | COC=NCC(O)C=O +total number of four and a half bonds | 0.0000 | COC=NCC(O)C=O +total number of five and a half bonds | 0.0000 | COC=NCC(O)C=O +number of aromatic bonds | 0.0000 | COC=NCC(O)C=O +number of ionic bonds | 0.0000 | COC=NCC(O)C=O +hydrogen bonds count | 0.0000 | COC=NCC(O)C=O +total number of three-center bonds | 0.0000 | COC=NCC(O)C=O +number of dative one-electron bonds | 0.0000 | COC=NCC(O)C=O +dative two-electron bonds count | 0.0000 | COC=NCC(O)C=O +total number of zero-order bonds | 0.0000 | COC=NCC(O)C=O +number of bonds | 17.0000 | COC=NCC(O)C=O +total number of rotable bonds | 5.0000 | COC=NCC(O)C=O +number of valence electrons | 52.0000 | COC=NCC(O)C=O +molecular weight | 0.0362 | COC=NCC(O)C=O +carbon atoms ratio | 0.2778 | COC=NCC(O)C=O +ratio of hydrogen atoms | 0.5000 | COC=NCC(O)C=O +percent of nitrogen atoms | 0.0556 | COC=NCC(O)C=O +oxygen atoms ratio | 0.1667 | COC=NCC(O)C=O +number of carbon atoms | 5.0000 | COC=NCC(O)C=O +hydrogen atoms count | 9.0000 | COC=NCC(O)C=O +number of nitrogen atoms | 1.0000 | COC=NCC(O)C=O +number of oxygen atoms | 3.0000 | COC=NCC(O)C=O +number of atoms | 18.0000 | COC=NCC(O)C=O +hydrogen bond acceptors count | 4.0000 | COC=NCC(O)C=O +number of hydrogen bond donors | 1.0000 | COC=NCC(O)C=O +1st principal moments ratio | 0.0007 | COC=NCC(O)C=O +2nd principal moments ratio | 0.0009 | COC=NCC(O)C=O +third PMI | 0.0010 | COC=NCC(O)C=O +asphericity of a molecule | 0.5413 | COC=NCC(O)C=O +eccentricity | 0.9869 | COC=NCC(O)C=O +1st normalized principal moments ratio | 0.1611 | COC=NCC(O)C=O +2nd normalized principal moments ratio | 0.8877 | COC=NCC(O)C=O +radius of gyration of a molecule | 2.5699 | COC=NCC(O)C=O +closeness to a perfect sphere | 0.1743 | COC=NCC(O)C=O +number of unique environments for carbon | 5.0000 | COC=NCC(O)C=O +unique canonical hydrogen rankings | 6.0000 | COC=NCC(O)C=O +number of unique environments for nitrogen | 1.0000 | COC=NCC(O)C=O +number of unique environments for oxygen | 3.0000 | COC=NCC(O)C=O +unique canonical phosphorus rankings | 0.0000 | COC=NCC(O)C=O +number of unique environments for sulfur | 0.0000 | COC=NCC(O)C=O +number of unique environments for fluorine | 0.0000 | COC=NCC(O)C=O +number of unique environments for chlorine | 0.0000 | COC=NCC(O)C=O +number of unique environments for bromine | 0.0000 | COC=NCC(O)C=O +number of unique environments for iodine | 0.0000 | COC=NCC(O)C=O +number of CHO2 groups | 0.0000 | COC=NCC(O)C=O +carbonyl group count | 1.0000 | COC=NCC(O)C=O +ether group count | 1.0000 | COC=NCC(O)C=O +alkanol group count | 1.0000 | COC=NCC(O)C=O +number of HSR groups | 0.0000 | COC=NCC(O)C=O +number of halogen groups | 0.0000 | COC=NCC(O)C=O +amine group count | 0.0000 | COC=NCC(O)C=O +amide group count | 0.0000 | COC=NCC(O)C=O +ketone group count | 0.0000 | COC=NCC(O)C=O +is carboxyl group present | 0.0000 | COC=NCC(O)C=O +is carbonyl group present | 1.0000 | COC=NCC(O)C=O +is ether group present | 1.0000 | COC=NCC(O)C=O +is alkanol group present | 1.0000 | COC=NCC(O)C=O +is thiol group present | 0.0000 | COC=NCC(O)C=O +is halogen group present | 0.0000 | COC=NCC(O)C=O +is amine group present | 0.0000 | COC=NCC(O)C=O +does the molecule contain amide group | 0.0000 | COC=NCC(O)C=O +is ketone group present | 0.0000 | COC=NCC(O)C=O +cyclopropane rings count | 0.0000 | COC=NCC(O)C=O +number of spiropentane rings | 0.0000 | COC=NCC(O)C=O +number of cyclobutane rings | 0.0000 | COC=NCC(O)C=O +cyclopentane rings count | 0.0000 | COC=NCC(O)C=O +number of furan rings | 0.0000 | COC=NCC(O)C=O +thiophene rings count | 0.0000 | COC=NCC(O)C=O +number of pyrrole rings | 0.0000 | COC=NCC(O)C=O +number of 2h-pyrrole rings | 0.0000 | COC=NCC(O)C=O +number of 3h-pyrrole rings | 0.0000 | COC=NCC(O)C=O +number of pyrazole rings | 0.0000 | COC=NCC(O)C=O +number of 2h-imidazole rings | 0.0000 | COC=NCC(O)C=O +1,2,3-triazole rings count | 0.0000 | COC=NCC(O)C=O +1,2,4-triazole rings count | 0.0000 | COC=NCC(O)C=O +1,2-dithiole rings count | 0.0000 | COC=NCC(O)C=O +number of 1,3-dithiole rings | 0.0000 | COC=NCC(O)C=O +number of 3h-1,2-oxathiole rings | 0.0000 | COC=NCC(O)C=O +number of isoxazole rings | 0.0000 | COC=NCC(O)C=O +number of oxazole rings | 0.0000 | COC=NCC(O)C=O +thiazole rings count | 0.0000 | COC=NCC(O)C=O +number of isothiazole rings | 0.0000 | COC=NCC(O)C=O +1,2,3-oxadiazole rings count | 0.0000 | COC=NCC(O)C=O +1,2,4-oxadiazole rings count | 0.0000 | COC=NCC(O)C=O +1,2,5-oxadiazole rings count | 0.0000 | COC=NCC(O)C=O +1,3,4-oxadiazole rings count | 0.0000 | COC=NCC(O)C=O +1,2,3,4-oxatriazole rings count | 0.0000 | COC=NCC(O)C=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | COC=NCC(O)C=O +3h-1,2,3-dioxazole rings count | 0.0000 | COC=NCC(O)C=O +number of 1,2,4-dioxazole rings | 0.0000 | COC=NCC(O)C=O +number of 1,3,2-dioxazole rings | 0.0000 | COC=NCC(O)C=O +1,3,4-dioxazole rings count | 0.0000 | COC=NCC(O)C=O +5h-1,2,5-oxathiazole rings count | 0.0000 | COC=NCC(O)C=O +1,3-oxathiole rings count | 0.0000 | COC=NCC(O)C=O +benzene rings count | 0.0000 | COC=NCC(O)C=O +cyclohexane rings count | 0.0000 | COC=NCC(O)C=O +2h-pyran rings count | 0.0000 | COC=NCC(O)C=O +4h-pyran rings count | 0.0000 | COC=NCC(O)C=O +2h-pyran-2-one rings count | 0.0000 | COC=NCC(O)C=O +number of 4h-pyran-4-one rings | 0.0000 | COC=NCC(O)C=O +1,2-dioxin rings count | 0.0000 | COC=NCC(O)C=O +1,3-dioxin rings count | 0.0000 | COC=NCC(O)C=O +pyridine rings count | 0.0000 | COC=NCC(O)C=O +number of pyridazine rings | 0.0000 | COC=NCC(O)C=O +number of pyrimidine rings | 0.0000 | COC=NCC(O)C=O +number of pyrazine rings | 0.0000 | COC=NCC(O)C=O +number of piperazine rings | 0.0000 | COC=NCC(O)C=O +1,3,5-triazine rings count | 0.0000 | COC=NCC(O)C=O +1,2,4-triazine rings count | 0.0000 | COC=NCC(O)C=O +1,2,3-triazine rings count | 0.0000 | COC=NCC(O)C=O +number of 4h-1,2-oxazine rings | 0.0000 | COC=NCC(O)C=O +number of 2h-1,3-oxazine rings | 0.0000 | COC=NCC(O)C=O +number of 6h-1,3-oxazine rings | 0.0000 | COC=NCC(O)C=O +6h-1,2-oxazine rings count | 0.0000 | COC=NCC(O)C=O +1,4-oxazine rings count | 0.0000 | COC=NCC(O)C=O +2h-1,2-oxazine rings count | 0.0000 | COC=NCC(O)C=O +number of 4h-1,4-oxazine rings | 0.0000 | COC=NCC(O)C=O +number of 1,2,5-oxathiazine rings | 0.0000 | COC=NCC(O)C=O +number of 1,2,6-oxathiazine rings | 0.0000 | COC=NCC(O)C=O +1,2,4-oxadiazine rings count | 0.0000 | COC=NCC(O)C=O +1,3,5-oxadiazine rings count | 0.0000 | COC=NCC(O)C=O +number of morpholine rings | 0.0000 | COC=NCC(O)C=O +azepine rings count | 0.0000 | COC=NCC(O)C=O +number of oxepin rings | 0.0000 | COC=NCC(O)C=O +number of thiepin rings | 0.0000 | COC=NCC(O)C=O +4h-1,2-diazepine rings count | 0.0000 | COC=NCC(O)C=O +number of indene rings | 0.0000 | COC=NCC(O)C=O +2h-indene rings count | 0.0000 | COC=NCC(O)C=O +benzofuran rings count | 0.0000 | COC=NCC(O)C=O +isobenzofuran rings count | 0.0000 | COC=NCC(O)C=O +number of benzo-b-thiophene rings | 0.0000 | COC=NCC(O)C=O +benzo-c-thiophene rings count | 0.0000 | COC=NCC(O)C=O +number of indole rings | 0.0000 | COC=NCC(O)C=O +number of 3h-indole rings | 0.0000 | COC=NCC(O)C=O +1h-indole rings count | 0.0000 | COC=NCC(O)C=O +cyclopenta-b-pyridine rings count | 0.0000 | COC=NCC(O)C=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COC=NCC(O)C=O +number of indazole rings | 0.0000 | COC=NCC(O)C=O +benzisoxazole rings count | 0.0000 | COC=NCC(O)C=O +benzoxazole rings count | 0.0000 | COC=NCC(O)C=O +number of 2,1-benzisoxazole rings | 0.0000 | COC=NCC(O)C=O +number of naphthalene rings | 0.0000 | COC=NCC(O)C=O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COC=NCC(O)C=O +octahydronaphthalene rings count | 0.0000 | COC=NCC(O)C=O +number of 2h-1-benzopyran rings | 0.0000 | COC=NCC(O)C=O +2h-1-benzopyran-2-one rings count | 0.0000 | COC=NCC(O)C=O +4h-1-benzopyran-4-one rings count | 0.0000 | COC=NCC(O)C=O +number of 1h-2-benzopyran-1-one rings | 0.0000 | COC=NCC(O)C=O +3h-2-benzopyran-1-one rings count | 0.0000 | COC=NCC(O)C=O +number of quinoline rings | 0.0000 | COC=NCC(O)C=O +isoquinoline rings count | 0.0000 | COC=NCC(O)C=O +number of cinnoline rings | 0.0000 | COC=NCC(O)C=O +quinazoline rings count | 0.0000 | COC=NCC(O)C=O +number of 1,8-napthyhridine rings | 0.0000 | COC=NCC(O)C=O +number of 1,7-napththyridine rings | 0.0000 | COC=NCC(O)C=O +1,5-napththridine rings count | 0.0000 | COC=NCC(O)C=O +1,6-napthyridine rings count | 0.0000 | COC=NCC(O)C=O +2h-1,3-benzoxazine rings count | 0.0000 | COC=NCC(O)C=O +2h-1,4-benzoxazine rings count | 0.0000 | COC=NCC(O)C=O +1h-2,3-benzoxazine rings count | 0.0000 | COC=NCC(O)C=O +4h-3,1-benzoxazine rings count | 0.0000 | COC=NCC(O)C=O +number of 2h-1,2-benzoxazine rings | 0.0000 | COC=NCC(O)C=O +number of 4h-1,3-benzoxazine rings | 0.0000 | COC=NCC(O)C=O +anthracene rings count | 0.0000 | COC=NCC(O)C=O +number of phenanthrene rings | 0.0000 | COC=NCC(O)C=O +number of phenalene rings | 0.0000 | COC=NCC(O)C=O +fluorene rings count | 0.0000 | COC=NCC(O)C=O +number of carbazole rings | 0.0000 | COC=NCC(O)C=O +xanthene rings count | 0.0000 | COC=NCC(O)C=O +number of acridine rings | 0.0000 | COC=NCC(O)C=O +number of norpinane rings | 0.0000 | COC=NCC(O)C=O +number of 7h-purine rings | 0.0000 | COC=NCC(O)C=O +number of steroid-ring-system rings | 0.0000 | COC=NCC(O)C=O +does the molecule contain cyclopropane rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain spiropentane rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain cyclobutane rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain cyclopentane rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain furan rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain thiophene rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain pyrrole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 2h-pyrrole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 3h-pyrrole rin | 0.0000 | COC=NCC(O)C=O +is pyrazole ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 2h-imidazole rin | 0.0000 | COC=NCC(O)C=O +is 1,2,3-triazole ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2-dithiole rin | 0.0000 | COC=NCC(O)C=O +is 1,3-dithiole ring present | 0.0000 | COC=NCC(O)C=O +is 3h-1,2-oxathiole ring present | 0.0000 | COC=NCC(O)C=O +is isoxazole ring present | 0.0000 | COC=NCC(O)C=O +is oxazole ring present | 0.0000 | COC=NCC(O)C=O +is thiazole ring present | 0.0000 | COC=NCC(O)C=O +is isothiazole ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COC=NCC(O)C=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | COC=NCC(O)C=O +is 1,2,4-dioxazole ring present | 0.0000 | COC=NCC(O)C=O +is 1,3,2-dioxazole ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COC=NCC(O)C=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,3-oxathiole rin | 0.0000 | COC=NCC(O)C=O +is benzene ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain cyclohexane rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 2h-pyran rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 4h-pyran rin | 0.0000 | COC=NCC(O)C=O +is 2h-pyran-2-one ring present | 0.0000 | COC=NCC(O)C=O +is 4h-pyran-4-one ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2-dioxin rin | 0.0000 | COC=NCC(O)C=O +is 1,3-dioxin ring present | 0.0000 | COC=NCC(O)C=O +is pyridine ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain pyridazine rin | 0.0000 | COC=NCC(O)C=O +is pyrimidine ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain pyrazine rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain piperazine rin | 0.0000 | COC=NCC(O)C=O +is 1,3,5-triazine ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2,4-triazine rin | 0.0000 | COC=NCC(O)C=O +is 1,2,3-triazine ring present | 0.0000 | COC=NCC(O)C=O +is 4h-1,2-oxazine ring present | 0.0000 | COC=NCC(O)C=O +is 2h-1,3-oxazine ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,4-oxazine rin | 0.0000 | COC=NCC(O)C=O +is 2h-1,2-oxazine ring present | 0.0000 | COC=NCC(O)C=O +is 4h-1,4-oxazine ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COC=NCC(O)C=O +is 1,3,5-oxadiazine ring present | 0.0000 | COC=NCC(O)C=O +is morpholine ring present | 0.0000 | COC=NCC(O)C=O +is azepine ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain oxepin rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain thiepin rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain indene rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 2h-indene rin | 0.0000 | COC=NCC(O)C=O +is benzofuran ring present | 0.0000 | COC=NCC(O)C=O +is isobenzofuran ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain benzo-c-thiophene rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain indole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 3h-indole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1h-indole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COC=NCC(O)C=O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COC=NCC(O)C=O +is indazole ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain benzisoxazole rin | 0.0000 | COC=NCC(O)C=O +is benzoxazole ring present | 0.0000 | COC=NCC(O)C=O +is 2,1-benzisoxazole ring present | 0.0000 | COC=NCC(O)C=O +is naphthalene ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain octahydronaphthalene rin | 0.0000 | COC=NCC(O)C=O +is 2h-1-benzopyran ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COC=NCC(O)C=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | COC=NCC(O)C=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COC=NCC(O)C=O +is quinoline ring present | 0.0000 | COC=NCC(O)C=O +is isoquinoline ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain cinnoline rin | 0.0000 | COC=NCC(O)C=O +is quinazoline ring present | 0.0000 | COC=NCC(O)C=O +is 1,8-napthyhridine ring present | 0.0000 | COC=NCC(O)C=O +is 1,7-napththyridine ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,5-napththridine rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | COC=NCC(O)C=O +is 2h-1,3-benzoxazine ring present | 0.0000 | COC=NCC(O)C=O +is 2h-1,4-benzoxazine ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COC=NCC(O)C=O +is 4h-3,1-benzoxazine ring present | 0.0000 | COC=NCC(O)C=O +is 2h-1,2-benzoxazine ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COC=NCC(O)C=O +is anthracene ring present | 0.0000 | COC=NCC(O)C=O +is phenanthrene ring present | 0.0000 | COC=NCC(O)C=O +is phenalene ring present | 0.0000 | COC=NCC(O)C=O +does the molecule contain fluorene rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain carbazole rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain xanthene rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain acridine rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain norpinane rin | 0.0000 | COC=NCC(O)C=O +does the molecule contain 7h-purine rin | 0.0000 | COC=NCC(O)C=O +is steroid-ring-system ring present | 0.0000 | COC=NCC(O)C=O +number of single bonds | 14.0000 | C#CC1CC1(C)O +total number of double bonds | 0.0000 | C#CC1CC1(C)O +triple bonds count | 1.0000 | C#CC1CC1(C)O +number of quadruple bonds | 0.0000 | C#CC1CC1(C)O +quintuple bonds count | 0.0000 | C#CC1CC1(C)O +number of hextuple bonds | 0.0000 | C#CC1CC1(C)O +total number of one and a half bonds | 0.0000 | C#CC1CC1(C)O +number of two and a half bonds | 0.0000 | C#CC1CC1(C)O +number of three and a half bonds | 0.0000 | C#CC1CC1(C)O +total number of four and a half bonds | 0.0000 | C#CC1CC1(C)O +five and a half bonds count | 0.0000 | C#CC1CC1(C)O +aromatic bonds count | 0.0000 | C#CC1CC1(C)O +total number of ionic bonds | 0.0000 | C#CC1CC1(C)O +number of hydrogen bonds | 0.0000 | C#CC1CC1(C)O +total number of three-center bonds | 0.0000 | C#CC1CC1(C)O +number of dative one-electron bonds | 0.0000 | C#CC1CC1(C)O +total number of dative two-electron bonds | 0.0000 | C#CC1CC1(C)O +number of zero-order bonds | 0.0000 | C#CC1CC1(C)O +total number of bonds | 15.0000 | C#CC1CC1(C)O +total number of rotable bonds | 2.0000 | C#CC1CC1(C)O +valence electrons count | 38.0000 | C#CC1CC1(C)O +molecular mass | 0.0261 | C#CC1CC1(C)O +ratio of carbon atoms | 0.4000 | C#CC1CC1(C)O +percent of hydrogen atoms | 0.5333 | C#CC1CC1(C)O +percent of nitrogen atoms | 0.0000 | C#CC1CC1(C)O +ratio of oxygen atoms | 0.0667 | C#CC1CC1(C)O +total number of carbon atoms | 6.0000 | C#CC1CC1(C)O +number of hydrogen atoms | 8.0000 | C#CC1CC1(C)O +number of nitrogen atoms | 0.0000 | C#CC1CC1(C)O +oxygen atoms count | 1.0000 | C#CC1CC1(C)O +atoms count | 15.0000 | C#CC1CC1(C)O +hydrogen bond acceptors count | 1.0000 | C#CC1CC1(C)O +hydrogen bond donors count | 1.0000 | C#CC1CC1(C)O +first PMI | 0.0005 | C#CC1CC1(C)O +second principal moments ratio (PMI) | 0.0003 | C#CC1CC1(C)O +third PMI | 0.0004 | C#CC1CC1(C)O +asphericity of a molecule | 0.3172 | C#CC1CC1(C)O +eccentricity | 0.9423 | C#CC1CC1(C)O +first normalized principal moments ratio | 0.3348 | C#CC1CC1(C)O +second normalized principal moments ratio | 0.8950 | C#CC1CC1(C)O +radius of gyration of a molecule | 1.8731 | C#CC1CC1(C)O +closeness to a perfect sphere | 0.5096 | C#CC1CC1(C)O +unique canonical carbon rankings | 6.0000 | C#CC1CC1(C)O +number of unique environments for hydrogen | 5.0000 | C#CC1CC1(C)O +unique canonical nitrogen rankings | 0.0000 | C#CC1CC1(C)O +number of unique environments for oxygen | 1.0000 | C#CC1CC1(C)O +unique canonical phosphorus rankings | 0.0000 | C#CC1CC1(C)O +unique canonical sulfur rankings | 0.0000 | C#CC1CC1(C)O +number of unique environments for fluorine | 0.0000 | C#CC1CC1(C)O +number of unique environments for chlorine | 0.0000 | C#CC1CC1(C)O +unique canonical bromine rankings | 0.0000 | C#CC1CC1(C)O +unique canonical iodine rankings | 0.0000 | C#CC1CC1(C)O +carboxyl group count | 0.0000 | C#CC1CC1(C)O +carbonyl group count | 0.0000 | C#CC1CC1(C)O +ether group count | 0.0000 | C#CC1CC1(C)O +number of alkanol groups | 1.0000 | C#CC1CC1(C)O +thiol group count | 0.0000 | C#CC1CC1(C)O +number of halogen groups | 0.0000 | C#CC1CC1(C)O +amine group count | 0.0000 | C#CC1CC1(C)O +amide group count | 0.0000 | C#CC1CC1(C)O +ketone group count | 0.0000 | C#CC1CC1(C)O +is carboxyl group present | 0.0000 | C#CC1CC1(C)O +is carbonyl group present | 0.0000 | C#CC1CC1(C)O +does the molecule contain ether group | 0.0000 | C#CC1CC1(C)O +is alkanol group present | 1.0000 | C#CC1CC1(C)O +does the molecule contain thiol group | 0.0000 | C#CC1CC1(C)O +does the molecule contain halogen group | 0.0000 | C#CC1CC1(C)O +is amine group present | 0.0000 | C#CC1CC1(C)O +is amide group present | 0.0000 | C#CC1CC1(C)O +does the molecule contain ketone group | 0.0000 | C#CC1CC1(C)O +cyclopropane rings count | 1.0000 | C#CC1CC1(C)O +spiropentane rings count | 0.0000 | C#CC1CC1(C)O +cyclobutane rings count | 0.0000 | C#CC1CC1(C)O +number of cyclopentane rings | 0.0000 | C#CC1CC1(C)O +number of furan rings | 0.0000 | C#CC1CC1(C)O +thiophene rings count | 0.0000 | C#CC1CC1(C)O +number of pyrrole rings | 0.0000 | C#CC1CC1(C)O +2h-pyrrole rings count | 0.0000 | C#CC1CC1(C)O +number of 3h-pyrrole rings | 0.0000 | C#CC1CC1(C)O +number of pyrazole rings | 0.0000 | C#CC1CC1(C)O +2h-imidazole rings count | 0.0000 | C#CC1CC1(C)O +1,2,3-triazole rings count | 0.0000 | C#CC1CC1(C)O +1,2,4-triazole rings count | 0.0000 | C#CC1CC1(C)O +number of 1,2-dithiole rings | 0.0000 | C#CC1CC1(C)O +1,3-dithiole rings count | 0.0000 | C#CC1CC1(C)O +number of 3h-1,2-oxathiole rings | 0.0000 | C#CC1CC1(C)O +number of isoxazole rings | 0.0000 | C#CC1CC1(C)O +oxazole rings count | 0.0000 | C#CC1CC1(C)O +thiazole rings count | 0.0000 | C#CC1CC1(C)O +isothiazole rings count | 0.0000 | C#CC1CC1(C)O +1,2,3-oxadiazole rings count | 0.0000 | C#CC1CC1(C)O +1,2,4-oxadiazole rings count | 0.0000 | C#CC1CC1(C)O +number of 1,2,5-oxadiazole rings | 0.0000 | C#CC1CC1(C)O +number of 1,3,4-oxadiazole rings | 0.0000 | C#CC1CC1(C)O +number of 1,2,3,4-oxatriazole rings | 0.0000 | C#CC1CC1(C)O +number of 1,2,3,5-oxatriazole rings | 0.0000 | C#CC1CC1(C)O +number of 3h-1,2,3-dioxazole rings | 0.0000 | C#CC1CC1(C)O +1,2,4-dioxazole rings count | 0.0000 | C#CC1CC1(C)O +1,3,2-dioxazole rings count | 0.0000 | C#CC1CC1(C)O +1,3,4-dioxazole rings count | 0.0000 | C#CC1CC1(C)O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | C#CC1CC1(C)O +number of 1,3-oxathiole rings | 0.0000 | C#CC1CC1(C)O +benzene rings count | 0.0000 | C#CC1CC1(C)O +number of cyclohexane rings | 0.0000 | C#CC1CC1(C)O +2h-pyran rings count | 0.0000 | C#CC1CC1(C)O +number of 4h-pyran rings | 0.0000 | C#CC1CC1(C)O +number of 2h-pyran-2-one rings | 0.0000 | C#CC1CC1(C)O +number of 4h-pyran-4-one rings | 0.0000 | C#CC1CC1(C)O +1,2-dioxin rings count | 0.0000 | C#CC1CC1(C)O +number of 1,3-dioxin rings | 0.0000 | C#CC1CC1(C)O +pyridine rings count | 0.0000 | C#CC1CC1(C)O +number of pyridazine rings | 0.0000 | C#CC1CC1(C)O +pyrimidine rings count | 0.0000 | C#CC1CC1(C)O +number of pyrazine rings | 0.0000 | C#CC1CC1(C)O +number of piperazine rings | 0.0000 | C#CC1CC1(C)O +number of 1,3,5-triazine rings | 0.0000 | C#CC1CC1(C)O +1,2,4-triazine rings count | 0.0000 | C#CC1CC1(C)O +1,2,3-triazine rings count | 0.0000 | C#CC1CC1(C)O +number of 4h-1,2-oxazine rings | 0.0000 | C#CC1CC1(C)O +number of 2h-1,3-oxazine rings | 0.0000 | C#CC1CC1(C)O +6h-1,3-oxazine rings count | 0.0000 | C#CC1CC1(C)O +6h-1,2-oxazine rings count | 0.0000 | C#CC1CC1(C)O +1,4-oxazine rings count | 0.0000 | C#CC1CC1(C)O +number of 2h-1,2-oxazine rings | 0.0000 | C#CC1CC1(C)O +number of 4h-1,4-oxazine rings | 0.0000 | C#CC1CC1(C)O +number of 1,2,5-oxathiazine rings | 0.0000 | C#CC1CC1(C)O +1,2,6-oxathiazine rings count | 0.0000 | C#CC1CC1(C)O +number of 1,2,4-oxadiazine rings | 0.0000 | C#CC1CC1(C)O +1,3,5-oxadiazine rings count | 0.0000 | C#CC1CC1(C)O +number of morpholine rings | 0.0000 | C#CC1CC1(C)O +azepine rings count | 0.0000 | C#CC1CC1(C)O +oxepin rings count | 0.0000 | C#CC1CC1(C)O +number of thiepin rings | 0.0000 | C#CC1CC1(C)O +number of 4h-1,2-diazepine rings | 0.0000 | C#CC1CC1(C)O +number of indene rings | 0.0000 | C#CC1CC1(C)O +2h-indene rings count | 0.0000 | C#CC1CC1(C)O +benzofuran rings count | 0.0000 | C#CC1CC1(C)O +isobenzofuran rings count | 0.0000 | C#CC1CC1(C)O +benzo-b-thiophene rings count | 0.0000 | C#CC1CC1(C)O +benzo-c-thiophene rings count | 0.0000 | C#CC1CC1(C)O +indole rings count | 0.0000 | C#CC1CC1(C)O +3h-indole rings count | 0.0000 | C#CC1CC1(C)O +1h-indole rings count | 0.0000 | C#CC1CC1(C)O +cyclopenta-b-pyridine rings count | 0.0000 | C#CC1CC1(C)O +pyrano-3,4-b--pyrrole rings count | 0.0000 | C#CC1CC1(C)O +number of indazole rings | 0.0000 | C#CC1CC1(C)O +number of benzisoxazole rings | 0.0000 | C#CC1CC1(C)O +benzoxazole rings count | 0.0000 | C#CC1CC1(C)O +number of 2,1-benzisoxazole rings | 0.0000 | C#CC1CC1(C)O +naphthalene rings count | 0.0000 | C#CC1CC1(C)O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | C#CC1CC1(C)O +octahydronaphthalene rings count | 0.0000 | C#CC1CC1(C)O +number of 2h-1-benzopyran rings | 0.0000 | C#CC1CC1(C)O +number of 2h-1-benzopyran-2-one rings | 0.0000 | C#CC1CC1(C)O +number of 4h-1-benzopyran-4-one rings | 0.0000 | C#CC1CC1(C)O +1h-2-benzopyran-1-one rings count | 0.0000 | C#CC1CC1(C)O +number of 3h-2-benzopyran-1-one rings | 0.0000 | C#CC1CC1(C)O +number of quinoline rings | 0.0000 | C#CC1CC1(C)O +number of isoquinoline rings | 0.0000 | C#CC1CC1(C)O +cinnoline rings count | 0.0000 | C#CC1CC1(C)O +quinazoline rings count | 0.0000 | C#CC1CC1(C)O +number of 1,8-napthyhridine rings | 0.0000 | C#CC1CC1(C)O +1,7-napththyridine rings count | 0.0000 | C#CC1CC1(C)O +number of 1,5-napththridine rings | 0.0000 | C#CC1CC1(C)O +1,6-napthyridine rings count | 0.0000 | C#CC1CC1(C)O +number of 2h-1,3-benzoxazine rings | 0.0000 | C#CC1CC1(C)O +number of 2h-1,4-benzoxazine rings | 0.0000 | C#CC1CC1(C)O +1h-2,3-benzoxazine rings count | 0.0000 | C#CC1CC1(C)O +4h-3,1-benzoxazine rings count | 0.0000 | C#CC1CC1(C)O +number of 2h-1,2-benzoxazine rings | 0.0000 | C#CC1CC1(C)O +4h-1,3-benzoxazine rings count | 0.0000 | C#CC1CC1(C)O +anthracene rings count | 0.0000 | C#CC1CC1(C)O +phenanthrene rings count | 0.0000 | C#CC1CC1(C)O +number of phenalene rings | 0.0000 | C#CC1CC1(C)O +fluorene rings count | 0.0000 | C#CC1CC1(C)O +number of carbazole rings | 0.0000 | C#CC1CC1(C)O +xanthene rings count | 0.0000 | C#CC1CC1(C)O +acridine rings count | 0.0000 | C#CC1CC1(C)O +norpinane rings count | 0.0000 | C#CC1CC1(C)O +number of 7h-purine rings | 0.0000 | C#CC1CC1(C)O +steroid-ring-system rings count | 0.0000 | C#CC1CC1(C)O +is cyclopropane ring present | 1.0000 | C#CC1CC1(C)O +is spiropentane ring present | 0.0000 | C#CC1CC1(C)O +is cyclobutane ring present | 0.0000 | C#CC1CC1(C)O +is cyclopentane ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain furan rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain thiophene rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain pyrrole rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 2h-pyrrole rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 3h-pyrrole rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain pyrazole rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 2h-imidazole rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,2,3-triazole rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,2,4-triazole rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,2-dithiole rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,3-dithiole rin | 0.0000 | C#CC1CC1(C)O +is 3h-1,2-oxathiole ring present | 0.0000 | C#CC1CC1(C)O +is isoxazole ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain oxazole rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain thiazole rin | 0.0000 | C#CC1CC1(C)O +is isothiazole ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | C#CC1CC1(C)O +is 1,2,4-oxadiazole ring present | 0.0000 | C#CC1CC1(C)O +is 1,2,5-oxadiazole ring present | 0.0000 | C#CC1CC1(C)O +is 1,3,4-oxadiazole ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C#CC1CC1(C)O +is 1,2,3,5-oxatriazole ring present | 0.0000 | C#CC1CC1(C)O +is 3h-1,2,3-dioxazole ring present | 0.0000 | C#CC1CC1(C)O +is 1,2,4-dioxazole ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | C#CC1CC1(C)O +is 1,3,4-dioxazole ring present | 0.0000 | C#CC1CC1(C)O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,3-oxathiole rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain benzene rin | 0.0000 | C#CC1CC1(C)O +is cyclohexane ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 2h-pyran rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 4h-pyran rin | 0.0000 | C#CC1CC1(C)O +is 2h-pyran-2-one ring present | 0.0000 | C#CC1CC1(C)O +is 4h-pyran-4-one ring present | 0.0000 | C#CC1CC1(C)O +is 1,2-dioxin ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,3-dioxin rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain pyridine rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain pyridazine rin | 0.0000 | C#CC1CC1(C)O +is pyrimidine ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain pyrazine rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain piperazine rin | 0.0000 | C#CC1CC1(C)O +is 1,3,5-triazine ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,2,4-triazine rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,2,3-triazine rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | C#CC1CC1(C)O +is 2h-1,3-oxazine ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | C#CC1CC1(C)O +is 6h-1,2-oxazine ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,4-oxazine rin | 0.0000 | C#CC1CC1(C)O +is 2h-1,2-oxazine ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C#CC1CC1(C)O +is 1,2,5-oxathiazine ring present | 0.0000 | C#CC1CC1(C)O +is 1,2,6-oxathiazine ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C#CC1CC1(C)O +is morpholine ring present | 0.0000 | C#CC1CC1(C)O +is azepine ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain oxepin rin | 0.0000 | C#CC1CC1(C)O +is thiepin ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain indene rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 2h-indene rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain benzofuran rin | 0.0000 | C#CC1CC1(C)O +is isobenzofuran ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain benzo-b-thiophene rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain benzo-c-thiophene rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain indole rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 3h-indole rin | 0.0000 | C#CC1CC1(C)O +is 1h-indole ring present | 0.0000 | C#CC1CC1(C)O +is cyclopenta-b-pyridine ring present | 0.0000 | C#CC1CC1(C)O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain indazole rin | 0.0000 | C#CC1CC1(C)O +is benzisoxazole ring present | 0.0000 | C#CC1CC1(C)O +is benzoxazole ring present | 0.0000 | C#CC1CC1(C)O +is 2,1-benzisoxazole ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain naphthalene rin | 0.0000 | C#CC1CC1(C)O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | C#CC1CC1(C)O +is octahydronaphthalene ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | C#CC1CC1(C)O +is 4h-1-benzopyran-4-one ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | C#CC1CC1(C)O +is 3h-2-benzopyran-1-one ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain quinoline rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain isoquinoline rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain cinnoline rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain quinazoline rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | C#CC1CC1(C)O +is 1,7-napththyridine ring present | 0.0000 | C#CC1CC1(C)O +is 1,5-napththridine ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 1,6-napthyridine rin | 0.0000 | C#CC1CC1(C)O +is 2h-1,3-benzoxazine ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C#CC1CC1(C)O +is 1h-2,3-benzoxazine ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | C#CC1CC1(C)O +is 2h-1,2-benzoxazine ring present | 0.0000 | C#CC1CC1(C)O +is 4h-1,3-benzoxazine ring present | 0.0000 | C#CC1CC1(C)O +is anthracene ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain phenanthrene rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain phenalene rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain fluorene rin | 0.0000 | C#CC1CC1(C)O +is carbazole ring present | 0.0000 | C#CC1CC1(C)O +is xanthene ring present | 0.0000 | C#CC1CC1(C)O +is acridine ring present | 0.0000 | C#CC1CC1(C)O +does the molecule contain norpinane rin | 0.0000 | C#CC1CC1(C)O +does the molecule contain 7h-purine rin | 0.0000 | C#CC1CC1(C)O +is steroid-ring-system ring present | 0.0000 | C#CC1CC1(C)O +total number of single bonds | 18.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of double bonds | 1.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of triple bonds | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +total number of quadruple bonds | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of quintuple bonds | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +hextuple bonds count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +one and a half bonds count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +total number of two and a half bonds | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of three and a half bonds | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of four and a half bonds | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +total number of five and a half bonds | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of aromatic bonds | 12.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +ionic bonds count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +total number of hydrogen bonds | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +three-center bonds count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of dative one-electron bonds | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +total number of dative two-electron bonds | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +zero-order bonds count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +bonds count | 31.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +rotable bonds count | 3.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +total number of valence electrons | 80.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +mass of a molecule | 0.0591 | CN(C(=N)c1ccccc1)c1ccccc1 +percent of carbon atoms | 0.4667 | CN(C(=N)c1ccccc1)c1ccccc1 +hydrogen atoms ratio | 0.4667 | CN(C(=N)c1ccccc1)c1ccccc1 +ratio of nitrogen atoms | 0.0667 | CN(C(=N)c1ccccc1)c1ccccc1 +ratio of oxygen atoms | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of carbon atoms | 14.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +total number of hydrogen atoms | 14.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +total number of nitrogen atoms | 2.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of oxygen atoms | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +atoms count | 30.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of hydrogen bond acceptors | 1.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of hydrogen bond donors | 1.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1st principal moments ratio | 0.0020 | CN(C(=N)c1ccccc1)c1ccccc1 +second principal moments ratio (PMI) | 0.0023 | CN(C(=N)c1ccccc1)c1ccccc1 +third principal moments ratio | 0.0023 | CN(C(=N)c1ccccc1)c1ccccc1 +asphericity of a molecule | 0.5314 | CN(C(=N)c1ccccc1)c1ccccc1 +eccentricity | 0.9804 | CN(C(=N)c1ccccc1)c1ccccc1 +first NPR | 0.1969 | CN(C(=N)c1ccccc1)c1ccccc1 +2nd normalized principal moments ratio | 0.9817 | CN(C(=N)c1ccccc1)c1ccccc1 +radius of gyration of a molecule | 3.1344 | CN(C(=N)c1ccccc1)c1ccccc1 +closeness to a perfect sphere | 0.2999 | CN(C(=N)c1ccccc1)c1ccccc1 +number of unique environments for carbon | 10.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +unique canonical hydrogen rankings | 8.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of unique environments for nitrogen | 2.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of unique environments for oxygen | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of unique environments for phosphorus | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of unique environments for sulfur | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of unique environments for fluorine | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +unique canonical chlorine rankings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of unique environments for bromine | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +unique canonical iodine rankings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +carboxyl group count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of CO groups | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +ether group count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of alkanol groups | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of thiol groups | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of halogen groups | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +amine group count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +amide group count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +ketone group count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain carboxyl group | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain carbonyl group | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain ether group | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is alkanol group present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is thiol group present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain halogen group | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain amine group | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain amide group | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is ketone group present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of cyclopropane rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of spiropentane rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of cyclobutane rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +cyclopentane rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of furan rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of thiophene rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +pyrrole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +2h-pyrrole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 3h-pyrrole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +pyrazole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 2h-imidazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,2,3-triazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1,2,4-triazole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,2-dithiole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1,3-dithiole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 3h-1,2-oxathiole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of isoxazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +oxazole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of thiazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of isothiazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,2,3-oxadiazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1,2,4-oxadiazole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,2,5-oxadiazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,3,4-oxadiazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +3h-1,2,3-dioxazole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1,2,4-dioxazole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,3,2-dioxazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,3,4-dioxazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,3-oxathiole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of benzene rings | 2.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of cyclohexane rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 2h-pyran rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 4h-pyran rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 2h-pyran-2-one rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +4h-pyran-4-one rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,2-dioxin rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1,3-dioxin rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +pyridine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +pyridazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +pyrimidine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +pyrazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +piperazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1,3,5-triazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,2,4-triazine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,2,3-triazine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 2h-1,3-oxazine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 6h-1,3-oxazine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +6h-1,2-oxazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1,4-oxazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +2h-1,2-oxazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 4h-1,4-oxazine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1,2,5-oxathiazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,2,6-oxathiazine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1,2,4-oxadiazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1,3,5-oxadiazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of morpholine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +azepine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +oxepin rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +thiepin rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +4h-1,2-diazepine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +indene rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 2h-indene rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of benzofuran rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of isobenzofuran rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of benzo-b-thiophene rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of benzo-c-thiophene rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +indole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +3h-indole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1h-indole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of cyclopenta-b-pyridine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of indazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +benzisoxazole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +benzoxazole rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 2,1-benzisoxazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +naphthalene rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of octahydronaphthalene rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +2h-1-benzopyran rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +2h-1-benzopyran-2-one rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +4h-1-benzopyran-4-one rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +1h-2-benzopyran-1-one rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of quinoline rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of isoquinoline rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of cinnoline rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of quinazoline rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,7-napththyridine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,5-napththridine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1,6-napthyridine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +2h-1,3-benzoxazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +4h-3,1-benzoxazine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +anthracene rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of phenanthrene rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +phenalene rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of fluorene rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of carbazole rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +xanthene rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +acridine rings count | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of norpinane rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of 7h-purine rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +number of steroid-ring-system rings | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is cyclopropane ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain spiropentane rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is cyclobutane ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain cyclopentane rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain furan rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is thiophene ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain pyrrole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 2h-pyrrole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain pyrazole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 2h-imidazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,2,4-triazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,3-dithiole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 3h-1,2-oxathiole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is isoxazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is oxazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain thiazole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is isothiazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,2,4-oxadiazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,2,4-dioxazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,3,4-dioxazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,3-oxathiole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain benzene rin | 1.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is cyclohexane ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 2h-pyran ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 4h-pyran rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 2h-pyran-2-one ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 4h-pyran-4-one ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,2-dioxin ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,3-dioxin ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is pyridine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is pyridazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is pyrimidine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain pyrazine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain piperazine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,2,4-triazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,2,3-triazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 6h-1,3-oxazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,4-oxazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,2,6-oxathiazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,2,4-oxadiazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,3,5-oxadiazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain morpholine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is azepine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is oxepin ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain thiepin rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is indene ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 2h-indene rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain benzofuran rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is isobenzofuran ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is benzo-b-thiophene ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain indole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 3h-indole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1h-indole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is cyclopenta-b-pyridine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is indazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain benzisoxazole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is benzoxazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain naphthalene rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is octahydronaphthalene ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 2h-1-benzopyran ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is quinoline ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is isoquinoline ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain cinnoline rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain quinazoline rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,8-napthyhridine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 1,7-napththyridine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain anthracene rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain phenanthrene rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is phenalene ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is fluorene ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is carbazole ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain xanthene rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain acridine rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain norpinane rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +is 7h-purine ring present | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +does the molecule contain steroid-ring-system rin | 0.0000 | CN(C(=N)c1ccccc1)c1ccccc1 +single bonds count | 38.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +total number of double bonds | 3.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of triple bonds | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +quadruple bonds count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +quintuple bonds count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +hextuple bonds count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of one and a half bonds | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of two and a half bonds | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +three and a half bonds count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +four and a half bonds count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +five and a half bonds count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of aromatic bonds | 6.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +ionic bonds count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +hydrogen bonds count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of three-center bonds | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of dative one-electron bonds | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +total number of dative two-electron bonds | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +total number of zero-order bonds | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +bonds count | 48.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of rotable bonds | 6.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of valence electrons | 124.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +mass of a molecule | 0.0915 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +carbon atoms ratio | 0.4130 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +hydrogen atoms ratio | 0.4783 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +nitrogen atoms ratio | 0.0870 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +percent of oxygen atoms | 0.0217 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of carbon atoms | 19.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +hydrogen atoms count | 22.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +nitrogen atoms count | 4.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +oxygen atoms count | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +atoms count | 46.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +total number of hydrogen bond acceptors | 5.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +total number of hydrogen bond donors | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +first principal moments ratio | 0.0083 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +second principal moments ratio (PMI) | 0.0033 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +third PMI | 0.0040 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +asphericity of a molecule | 0.1535 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +eccentricity | 0.8788 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +first NPR | 0.4772 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +second normalized principal moments ratio | 0.8091 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +radius of gyration of a molecule | 3.4109 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +spherocity index | 0.3820 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +unique canonical carbon rankings | 16.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of unique environments for hydrogen | 9.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +unique canonical nitrogen rankings | 4.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of unique environments for oxygen | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +unique canonical phosphorus rankings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of unique environments for sulfur | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of unique environments for fluorine | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of unique environments for chlorine | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +unique canonical bromine rankings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +unique canonical iodine rankings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of carboxyl groups | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of carbonyl groups | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of C4H10O groups | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of alkanol groups | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of thiol groups | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +halogen group count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +amine group count | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of amide groups | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +ketone group count | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is carboxyl group present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain carbonyl group | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is ether group present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain alkanol group | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is thiol group present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is halogen group present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain amine group | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is amide group present | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is ketone group present | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +cyclopropane rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +spiropentane rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of cyclobutane rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +cyclopentane rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +furan rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +thiophene rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of pyrrole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 2h-pyrrole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +3h-pyrrole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of pyrazole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +2h-imidazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,2,3-triazole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,2,4-triazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,2-dithiole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,3-dithiole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +isoxazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +oxazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +thiazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +isothiazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,3,2-dioxazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,3,4-dioxazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,3-oxathiole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +benzene rings count | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of cyclohexane rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +2h-pyran rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +4h-pyran rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +4h-pyran-4-one rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,2-dioxin rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,3-dioxin rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of pyridine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of pyridazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +pyrimidine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of pyrazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of piperazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,3,5-triazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,2,4-triazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,2,3-triazine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +6h-1,2-oxazine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,4-oxazine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +4h-1,4-oxazine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,2,4-oxadiazine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,3,5-oxadiazine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +morpholine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +azepine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of oxepin rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of thiepin rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +4h-1,2-diazepine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of indene rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +2h-indene rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of benzofuran rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of isobenzofuran rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +benzo-b-thiophene rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of benzo-c-thiophene rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of indole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 3h-indole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1h-indole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of indazole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +benzisoxazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of benzoxazole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +2,1-benzisoxazole rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of naphthalene rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of octahydronaphthalene rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +2h-1-benzopyran rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of quinoline rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +isoquinoline rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of cinnoline rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +quinazoline rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,7-napththyridine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 1,5-napththridine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1,6-napthyridine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of anthracene rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of phenanthrene rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of phenalene rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +fluorene rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of carbazole rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +xanthene rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +acridine rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +norpinane rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +number of 7h-purine rings | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +steroid-ring-system rings count | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain cyclopropane rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is spiropentane ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is cyclobutane ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain cyclopentane rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is furan ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is thiophene ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is pyrrole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 3h-pyrrole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is pyrazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 2h-imidazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,2,3-triazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,2,4-triazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain isoxazole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is oxazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain thiazole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is isothiazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is benzene ring present | 1.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is cyclohexane ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 2h-pyran ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 4h-pyran ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,3-dioxin ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is pyridine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is pyridazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is pyrimidine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is pyrazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is piperazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,3,5-triazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,2,4-triazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain morpholine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain azepine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain oxepin rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is thiepin ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain indene rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 2h-indene ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is benzofuran ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is isobenzofuran ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is indole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is indazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is benzoxazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is naphthalene ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is octahydronaphthalene ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is quinoline ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is isoquinoline ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is cinnoline ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is quinazoline ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1,5-napththridine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain anthracene rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain phenalene rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain fluorene rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain carbazole rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain xanthene rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain acridine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain norpinane rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1 +total number of single bonds | 18.0000 | Cc1c(C)n2c3c(cccc13)CC2 +total number of double bonds | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +total number of triple bonds | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +quadruple bonds count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +quintuple bonds count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +hextuple bonds count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +one and a half bonds count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +two and a half bonds count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +total number of three and a half bonds | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +total number of four and a half bonds | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of five and a half bonds | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of aromatic bonds | 10.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of ionic bonds | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +total number of hydrogen bonds | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of three-center bonds | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of dative one-electron bonds | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +total number of dative two-electron bonds | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +total number of zero-order bonds | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of bonds | 28.0000 | Cc1c(C)n2c3c(cccc13)CC2 +rotable bonds count | 2.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of valence electrons | 66.0000 | Cc1c(C)n2c3c(cccc13)CC2 +molecular weight | 0.0478 | Cc1c(C)n2c3c(cccc13)CC2 +percent of carbon atoms | 0.4615 | Cc1c(C)n2c3c(cccc13)CC2 +ratio of hydrogen atoms | 0.5000 | Cc1c(C)n2c3c(cccc13)CC2 +ratio of nitrogen atoms | 0.0385 | Cc1c(C)n2c3c(cccc13)CC2 +percent of oxygen atoms | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +total number of carbon atoms | 12.0000 | Cc1c(C)n2c3c(cccc13)CC2 +total number of hydrogen atoms | 13.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of nitrogen atoms | 1.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of oxygen atoms | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +atoms count | 26.0000 | Cc1c(C)n2c3c(cccc13)CC2 +hydrogen bond acceptors count | 1.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of hydrogen bond donors | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1st principal moments ratio | 0.0022 | Cc1c(C)n2c3c(cccc13)CC2 +second principal moments ratio (PMI) | 0.0007 | Cc1c(C)n2c3c(cccc13)CC2 +third principal moments ratio | 0.0012 | Cc1c(C)n2c3c(cccc13)CC2 +asphericity of a molecule | 0.2646 | Cc1c(C)n2c3c(cccc13)CC2 +eccentricity | 0.9094 | Cc1c(C)n2c3c(cccc13)CC2 +1st normalized principal moments ratio | 0.4160 | Cc1c(C)n2c3c(cccc13)CC2 +second normalized principal moments ratio | 0.5973 | Cc1c(C)n2c3c(cccc13)CC2 +radius of gyration of a molecule | 2.3925 | Cc1c(C)n2c3c(cccc13)CC2 +closeness to a perfect sphere | 0.0825 | Cc1c(C)n2c3c(cccc13)CC2 +unique canonical carbon rankings | 12.0000 | Cc1c(C)n2c3c(cccc13)CC2 +unique canonical hydrogen rankings | 7.0000 | Cc1c(C)n2c3c(cccc13)CC2 +unique canonical nitrogen rankings | 1.0000 | Cc1c(C)n2c3c(cccc13)CC2 +unique canonical oxygen rankings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +unique canonical phosphorus rankings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of unique environments for sulfur | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of unique environments for fluorine | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of unique environments for chlorine | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of unique environments for bromine | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +unique canonical iodine rankings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of CHO2 groups | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of CO groups | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +ether group count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of alkanol groups | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of HSR groups | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of halogen groups | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of amine groups | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +amide group count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +ketone group count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is carboxyl group present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is carbonyl group present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is ether group present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain alkanol group | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is thiol group present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is halogen group present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain amine group | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is amide group present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is ketone group present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of cyclopropane rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of spiropentane rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +cyclobutane rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +cyclopentane rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +furan rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of thiophene rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +pyrrole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +2h-pyrrole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 3h-pyrrole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of pyrazole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 2h-imidazole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,2,3-triazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,2,4-triazole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,2-dithiole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,3-dithiole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +isoxazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +oxazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of thiazole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +isothiazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,2,3-oxadiazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,2,5-oxadiazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,3,4-oxadiazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,2,4-dioxazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,3,4-dioxazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,3-oxathiole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +benzene rings count | 1.0000 | Cc1c(C)n2c3c(cccc13)CC2 +cyclohexane rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +2h-pyran rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 4h-pyran rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 2h-pyran-2-one rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +4h-pyran-4-one rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,2-dioxin rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,3-dioxin rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of pyridine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of pyridazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of pyrimidine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of pyrazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of piperazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,3,5-triazine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,2,4-triazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,2,3-triazine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +4h-1,2-oxazine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +2h-1,3-oxazine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,4-oxazine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +2h-1,2-oxazine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,2,6-oxathiazine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,2,4-oxadiazine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of morpholine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of azepine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +oxepin rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of thiepin rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +indene rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +2h-indene rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of benzofuran rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +isobenzofuran rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of benzo-b-thiophene rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +benzo-c-thiophene rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of indole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 3h-indole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1h-indole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of indazole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +benzisoxazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of benzoxazole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +2,1-benzisoxazole rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +naphthalene rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +octahydronaphthalene rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 2h-1-benzopyran rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of quinoline rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +isoquinoline rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of cinnoline rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of quinazoline rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,8-napthyhridine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,7-napththyridine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,5-napththridine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 1,6-napthyridine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +anthracene rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +phenanthrene rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +phenalene rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of fluorene rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of carbazole rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of xanthene rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +acridine rings count | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of norpinane rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of 7h-purine rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of steroid-ring-system rings | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is cyclopropane ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain spiropentane rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is cyclobutane ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is cyclopentane ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain furan rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is thiophene ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain pyrrole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 2h-pyrrole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 3h-pyrrole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is pyrazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,2,3-triazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,2,4-triazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,2-dithiole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain isoxazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain oxazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain thiazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain isothiazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is benzene ring present | 1.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is cyclohexane ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 2h-pyran rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 4h-pyran ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,3-dioxin ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is pyridine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is pyridazine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is pyrimidine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain pyrazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain piperazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,2,4-triazine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain morpholine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain azepine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is oxepin ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is thiepin ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain indene rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 2h-indene ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is benzofuran ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is isobenzofuran ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is indole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 3h-indole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1h-indole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is indazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is benzisoxazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is benzoxazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is naphthalene ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 2h-1-benzopyran ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is quinoline ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain isoquinoline rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain cinnoline rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain quinazoline rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 1,7-napththyridine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain anthracene rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is phenanthrene ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain phenalene rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain fluorene rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is carbazole ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain xanthene rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is acridine ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is norpinane ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +does the molecule contain 7h-purine rin | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +is steroid-ring-system ring present | 0.0000 | Cc1c(C)n2c3c(cccc13)CC2 +number of single bonds | 9.0000 | CCc1ccno1 +double bonds count | 0.0000 | CCc1ccno1 +number of triple bonds | 0.0000 | CCc1ccno1 +total number of quadruple bonds | 0.0000 | CCc1ccno1 +number of quintuple bonds | 0.0000 | CCc1ccno1 +number of hextuple bonds | 0.0000 | CCc1ccno1 +one and a half bonds count | 0.0000 | CCc1ccno1 +two and a half bonds count | 0.0000 | CCc1ccno1 +total number of three and a half bonds | 0.0000 | CCc1ccno1 +four and a half bonds count | 0.0000 | CCc1ccno1 +five and a half bonds count | 0.0000 | CCc1ccno1 +total number of aromatic bonds | 5.0000 | CCc1ccno1 +ionic bonds count | 0.0000 | CCc1ccno1 +number of hydrogen bonds | 0.0000 | CCc1ccno1 +total number of three-center bonds | 0.0000 | CCc1ccno1 +number of dative one-electron bonds | 0.0000 | CCc1ccno1 +dative two-electron bonds count | 0.0000 | CCc1ccno1 +zero-order bonds count | 0.0000 | CCc1ccno1 +total number of bonds | 14.0000 | CCc1ccno1 +number of rotable bonds | 2.0000 | CCc1ccno1 +total number of valence electrons | 38.0000 | CCc1ccno1 +mass of a molecule | 0.0263 | CCc1ccno1 +carbon atoms ratio | 0.3571 | CCc1ccno1 +ratio of hydrogen atoms | 0.5000 | CCc1ccno1 +percent of nitrogen atoms | 0.0714 | CCc1ccno1 +oxygen atoms ratio | 0.0714 | CCc1ccno1 +total number of carbon atoms | 5.0000 | CCc1ccno1 +hydrogen atoms count | 7.0000 | CCc1ccno1 +total number of nitrogen atoms | 1.0000 | CCc1ccno1 +number of oxygen atoms | 1.0000 | CCc1ccno1 +number of atoms | 14.0000 | CCc1ccno1 +hydrogen bond acceptors count | 2.0000 | CCc1ccno1 +total number of hydrogen bond donors | 0.0000 | CCc1ccno1 +1st principal moments ratio | 0.0004 | CCc1ccno1 +second principal moments ratio (PMI) | 0.0003 | CCc1ccno1 +third PMI | 0.0004 | CCc1ccno1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.4342 | CCc1ccno1 +eccentricity | 0.9691 | CCc1ccno1 +first normalized principal moments ratio | 0.2468 | CCc1ccno1 +second normalized principal moments ratio | 0.8736 | CCc1ccno1 +radius of gyration of a molecule | 1.8070 | CCc1ccno1 +spherocity index of a molecule | 0.3145 | CCc1ccno1 +number of unique environments for carbon | 5.0000 | CCc1ccno1 +unique canonical hydrogen rankings | 4.0000 | CCc1ccno1 +unique canonical nitrogen rankings | 1.0000 | CCc1ccno1 +unique canonical oxygen rankings | 1.0000 | CCc1ccno1 +number of unique environments for phosphorus | 0.0000 | CCc1ccno1 +unique canonical sulfur rankings | 0.0000 | CCc1ccno1 +unique canonical fluorine rankings | 0.0000 | CCc1ccno1 +unique canonical chlorine rankings | 0.0000 | CCc1ccno1 +unique canonical bromine rankings | 0.0000 | CCc1ccno1 +number of unique environments for iodine | 0.0000 | CCc1ccno1 +carboxyl group count | 0.0000 | CCc1ccno1 +number of CO groups | 0.0000 | CCc1ccno1 +ether group count | 0.0000 | CCc1ccno1 +alkanol group count | 0.0000 | CCc1ccno1 +number of HSR groups | 0.0000 | CCc1ccno1 +halogen group count | 0.0000 | CCc1ccno1 +amine group count | 0.0000 | CCc1ccno1 +amide group count | 0.0000 | CCc1ccno1 +ketone group count | 0.0000 | CCc1ccno1 +does the molecule contain carboxyl group | 0.0000 | CCc1ccno1 +is carbonyl group present | 0.0000 | CCc1ccno1 +is ether group present | 0.0000 | CCc1ccno1 +does the molecule contain alkanol group | 0.0000 | CCc1ccno1 +is thiol group present | 0.0000 | CCc1ccno1 +does the molecule contain halogen group | 0.0000 | CCc1ccno1 +is amine group present | 0.0000 | CCc1ccno1 +does the molecule contain amide group | 0.0000 | CCc1ccno1 +does the molecule contain ketone group | 0.0000 | CCc1ccno1 +number of cyclopropane rings | 0.0000 | CCc1ccno1 +number of spiropentane rings | 0.0000 | CCc1ccno1 +number of cyclobutane rings | 0.0000 | CCc1ccno1 +number of cyclopentane rings | 0.0000 | CCc1ccno1 +furan rings count | 0.0000 | CCc1ccno1 +number of thiophene rings | 0.0000 | CCc1ccno1 +number of pyrrole rings | 0.0000 | CCc1ccno1 +2h-pyrrole rings count | 0.0000 | CCc1ccno1 +3h-pyrrole rings count | 0.0000 | CCc1ccno1 +number of pyrazole rings | 0.0000 | CCc1ccno1 +2h-imidazole rings count | 0.0000 | CCc1ccno1 +number of 1,2,3-triazole rings | 0.0000 | CCc1ccno1 +1,2,4-triazole rings count | 0.0000 | CCc1ccno1 +1,2-dithiole rings count | 0.0000 | CCc1ccno1 +1,3-dithiole rings count | 0.0000 | CCc1ccno1 +number of 3h-1,2-oxathiole rings | 0.0000 | CCc1ccno1 +number of isoxazole rings | 1.0000 | CCc1ccno1 +oxazole rings count | 0.0000 | CCc1ccno1 +number of thiazole rings | 0.0000 | CCc1ccno1 +number of isothiazole rings | 0.0000 | CCc1ccno1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCc1ccno1 +1,2,4-oxadiazole rings count | 0.0000 | CCc1ccno1 +1,2,5-oxadiazole rings count | 0.0000 | CCc1ccno1 +1,3,4-oxadiazole rings count | 0.0000 | CCc1ccno1 +1,2,3,4-oxatriazole rings count | 0.0000 | CCc1ccno1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCc1ccno1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCc1ccno1 +number of 1,2,4-dioxazole rings | 0.0000 | CCc1ccno1 +1,3,2-dioxazole rings count | 0.0000 | CCc1ccno1 +1,3,4-dioxazole rings count | 0.0000 | CCc1ccno1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCc1ccno1 +number of 1,3-oxathiole rings | 0.0000 | CCc1ccno1 +benzene rings count | 0.0000 | CCc1ccno1 +cyclohexane rings count | 0.0000 | CCc1ccno1 +2h-pyran rings count | 0.0000 | CCc1ccno1 +number of 4h-pyran rings | 0.0000 | CCc1ccno1 +2h-pyran-2-one rings count | 0.0000 | CCc1ccno1 +number of 4h-pyran-4-one rings | 0.0000 | CCc1ccno1 +1,2-dioxin rings count | 0.0000 | CCc1ccno1 +1,3-dioxin rings count | 0.0000 | CCc1ccno1 +pyridine rings count | 0.0000 | CCc1ccno1 +pyridazine rings count | 0.0000 | CCc1ccno1 +pyrimidine rings count | 0.0000 | CCc1ccno1 +pyrazine rings count | 0.0000 | CCc1ccno1 +number of piperazine rings | 0.0000 | CCc1ccno1 +1,3,5-triazine rings count | 0.0000 | CCc1ccno1 +1,2,4-triazine rings count | 0.0000 | CCc1ccno1 +number of 1,2,3-triazine rings | 0.0000 | CCc1ccno1 +4h-1,2-oxazine rings count | 0.0000 | CCc1ccno1 +2h-1,3-oxazine rings count | 0.0000 | CCc1ccno1 +number of 6h-1,3-oxazine rings | 0.0000 | CCc1ccno1 +number of 6h-1,2-oxazine rings | 0.0000 | CCc1ccno1 +1,4-oxazine rings count | 0.0000 | CCc1ccno1 +2h-1,2-oxazine rings count | 0.0000 | CCc1ccno1 +4h-1,4-oxazine rings count | 0.0000 | CCc1ccno1 +number of 1,2,5-oxathiazine rings | 0.0000 | CCc1ccno1 +1,2,6-oxathiazine rings count | 0.0000 | CCc1ccno1 +1,2,4-oxadiazine rings count | 0.0000 | CCc1ccno1 +number of 1,3,5-oxadiazine rings | 0.0000 | CCc1ccno1 +number of morpholine rings | 0.0000 | CCc1ccno1 +number of azepine rings | 0.0000 | CCc1ccno1 +number of oxepin rings | 0.0000 | CCc1ccno1 +thiepin rings count | 0.0000 | CCc1ccno1 +number of 4h-1,2-diazepine rings | 0.0000 | CCc1ccno1 +indene rings count | 0.0000 | CCc1ccno1 +number of 2h-indene rings | 0.0000 | CCc1ccno1 +number of benzofuran rings | 0.0000 | CCc1ccno1 +isobenzofuran rings count | 0.0000 | CCc1ccno1 +benzo-b-thiophene rings count | 0.0000 | CCc1ccno1 +number of benzo-c-thiophene rings | 0.0000 | CCc1ccno1 +number of indole rings | 0.0000 | CCc1ccno1 +number of 3h-indole rings | 0.0000 | CCc1ccno1 +1h-indole rings count | 0.0000 | CCc1ccno1 +number of cyclopenta-b-pyridine rings | 0.0000 | CCc1ccno1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCc1ccno1 +indazole rings count | 0.0000 | CCc1ccno1 +number of benzisoxazole rings | 0.0000 | CCc1ccno1 +benzoxazole rings count | 0.0000 | CCc1ccno1 +2,1-benzisoxazole rings count | 0.0000 | CCc1ccno1 +naphthalene rings count | 0.0000 | CCc1ccno1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCc1ccno1 +octahydronaphthalene rings count | 0.0000 | CCc1ccno1 +number of 2h-1-benzopyran rings | 0.0000 | CCc1ccno1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCc1ccno1 +4h-1-benzopyran-4-one rings count | 0.0000 | CCc1ccno1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCc1ccno1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCc1ccno1 +quinoline rings count | 0.0000 | CCc1ccno1 +number of isoquinoline rings | 0.0000 | CCc1ccno1 +cinnoline rings count | 0.0000 | CCc1ccno1 +number of quinazoline rings | 0.0000 | CCc1ccno1 +1,8-napthyhridine rings count | 0.0000 | CCc1ccno1 +1,7-napththyridine rings count | 0.0000 | CCc1ccno1 +1,5-napththridine rings count | 0.0000 | CCc1ccno1 +1,6-napthyridine rings count | 0.0000 | CCc1ccno1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CCc1ccno1 +2h-1,4-benzoxazine rings count | 0.0000 | CCc1ccno1 +1h-2,3-benzoxazine rings count | 0.0000 | CCc1ccno1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CCc1ccno1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CCc1ccno1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCc1ccno1 +number of anthracene rings | 0.0000 | CCc1ccno1 +number of phenanthrene rings | 0.0000 | CCc1ccno1 +number of phenalene rings | 0.0000 | CCc1ccno1 +fluorene rings count | 0.0000 | CCc1ccno1 +number of carbazole rings | 0.0000 | CCc1ccno1 +xanthene rings count | 0.0000 | CCc1ccno1 +acridine rings count | 0.0000 | CCc1ccno1 +number of norpinane rings | 0.0000 | CCc1ccno1 +number of 7h-purine rings | 0.0000 | CCc1ccno1 +steroid-ring-system rings count | 0.0000 | CCc1ccno1 +does the molecule contain cyclopropane rin | 0.0000 | CCc1ccno1 +is spiropentane ring present | 0.0000 | CCc1ccno1 +does the molecule contain cyclobutane rin | 0.0000 | CCc1ccno1 +is cyclopentane ring present | 0.0000 | CCc1ccno1 +does the molecule contain furan rin | 0.0000 | CCc1ccno1 +does the molecule contain thiophene rin | 0.0000 | CCc1ccno1 +does the molecule contain pyrrole rin | 0.0000 | CCc1ccno1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CCc1ccno1 +is 3h-pyrrole ring present | 0.0000 | CCc1ccno1 +does the molecule contain pyrazole rin | 0.0000 | CCc1ccno1 +does the molecule contain 2h-imidazole rin | 0.0000 | CCc1ccno1 +is 1,2,3-triazole ring present | 0.0000 | CCc1ccno1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCc1ccno1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CCc1ccno1 +is 1,3-dithiole ring present | 0.0000 | CCc1ccno1 +is 3h-1,2-oxathiole ring present | 0.0000 | CCc1ccno1 +does the molecule contain isoxazole rin | 1.0000 | CCc1ccno1 +is oxazole ring present | 0.0000 | CCc1ccno1 +is thiazole ring present | 0.0000 | CCc1ccno1 +is isothiazole ring present | 0.0000 | CCc1ccno1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCc1ccno1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCc1ccno1 +is 1,2,5-oxadiazole ring present | 0.0000 | CCc1ccno1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCc1ccno1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCc1ccno1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCc1ccno1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCc1ccno1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCc1ccno1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCc1ccno1 +is 1,3,4-dioxazole ring present | 0.0000 | CCc1ccno1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCc1ccno1 +is 1,3-oxathiole ring present | 0.0000 | CCc1ccno1 +is benzene ring present | 0.0000 | CCc1ccno1 +is cyclohexane ring present | 0.0000 | CCc1ccno1 +does the molecule contain 2h-pyran rin | 0.0000 | CCc1ccno1 +does the molecule contain 4h-pyran rin | 0.0000 | CCc1ccno1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCc1ccno1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCc1ccno1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCc1ccno1 +is 1,3-dioxin ring present | 0.0000 | CCc1ccno1 +is pyridine ring present | 0.0000 | CCc1ccno1 +does the molecule contain pyridazine rin | 0.0000 | CCc1ccno1 +is pyrimidine ring present | 0.0000 | CCc1ccno1 +is pyrazine ring present | 0.0000 | CCc1ccno1 +does the molecule contain piperazine rin | 0.0000 | CCc1ccno1 +is 1,3,5-triazine ring present | 0.0000 | CCc1ccno1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCc1ccno1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCc1ccno1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCc1ccno1 +is 2h-1,3-oxazine ring present | 0.0000 | CCc1ccno1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCc1ccno1 +is 6h-1,2-oxazine ring present | 0.0000 | CCc1ccno1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCc1ccno1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCc1ccno1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCc1ccno1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCc1ccno1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCc1ccno1 +is 1,2,4-oxadiazine ring present | 0.0000 | CCc1ccno1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCc1ccno1 +is morpholine ring present | 0.0000 | CCc1ccno1 +is azepine ring present | 0.0000 | CCc1ccno1 +is oxepin ring present | 0.0000 | CCc1ccno1 +does the molecule contain thiepin rin | 0.0000 | CCc1ccno1 +is 4h-1,2-diazepine ring present | 0.0000 | CCc1ccno1 +is indene ring present | 0.0000 | CCc1ccno1 +is 2h-indene ring present | 0.0000 | CCc1ccno1 +is benzofuran ring present | 0.0000 | CCc1ccno1 +is isobenzofuran ring present | 0.0000 | CCc1ccno1 +is benzo-b-thiophene ring present | 0.0000 | CCc1ccno1 +is benzo-c-thiophene ring present | 0.0000 | CCc1ccno1 +is indole ring present | 0.0000 | CCc1ccno1 +does the molecule contain 3h-indole rin | 0.0000 | CCc1ccno1 +does the molecule contain 1h-indole rin | 0.0000 | CCc1ccno1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCc1ccno1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCc1ccno1 +does the molecule contain indazole rin | 0.0000 | CCc1ccno1 +does the molecule contain benzisoxazole rin | 0.0000 | CCc1ccno1 +does the molecule contain benzoxazole rin | 0.0000 | CCc1ccno1 +is 2,1-benzisoxazole ring present | 0.0000 | CCc1ccno1 +does the molecule contain naphthalene rin | 0.0000 | CCc1ccno1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCc1ccno1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CCc1ccno1 +is 2h-1-benzopyran ring present | 0.0000 | CCc1ccno1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCc1ccno1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCc1ccno1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCc1ccno1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCc1ccno1 +does the molecule contain quinoline rin | 0.0000 | CCc1ccno1 +is isoquinoline ring present | 0.0000 | CCc1ccno1 +is cinnoline ring present | 0.0000 | CCc1ccno1 +does the molecule contain quinazoline rin | 0.0000 | CCc1ccno1 +is 1,8-napthyhridine ring present | 0.0000 | CCc1ccno1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCc1ccno1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCc1ccno1 +is 1,6-napthyridine ring present | 0.0000 | CCc1ccno1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CCc1ccno1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCc1ccno1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCc1ccno1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CCc1ccno1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCc1ccno1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCc1ccno1 +does the molecule contain anthracene rin | 0.0000 | CCc1ccno1 +does the molecule contain phenanthrene rin | 0.0000 | CCc1ccno1 +does the molecule contain phenalene rin | 0.0000 | CCc1ccno1 +is fluorene ring present | 0.0000 | CCc1ccno1 +is carbazole ring present | 0.0000 | CCc1ccno1 +does the molecule contain xanthene rin | 0.0000 | CCc1ccno1 +is acridine ring present | 0.0000 | CCc1ccno1 +is norpinane ring present | 0.0000 | CCc1ccno1 +is 7h-purine ring present | 0.0000 | CCc1ccno1 +is steroid-ring-system ring present | 0.0000 | CCc1ccno1 +number of single bonds | 147.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +double bonds count | 1.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +total number of triple bonds | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of quadruple bonds | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +quintuple bonds count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +total number of hextuple bonds | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +one and a half bonds count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +two and a half bonds count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +three and a half bonds count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +total number of four and a half bonds | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of five and a half bonds | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +aromatic bonds count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of ionic bonds | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +total number of hydrogen bonds | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +three-center bonds count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +dative one-electron bonds count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +dative two-electron bonds count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of zero-order bonds | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of bonds | 148.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +total number of rotable bonds | 49.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of valence electrons | 312.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +mass of a molecule | 0.2111 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +ratio of carbon atoms | 0.3221 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +percent of hydrogen atoms | 0.6510 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +ratio of nitrogen atoms | 0.0067 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +ratio of oxygen atoms | 0.0201 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of carbon atoms | 48.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +hydrogen atoms count | 97.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of nitrogen atoms | 1.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +total number of oxygen atoms | 3.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of atoms | 149.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +total number of hydrogen bond acceptors | 3.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +hydrogen bond donors count | 3.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +first principal moments ratio | 0.0374 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +second principal moments ratio (PMI) | 0.0866 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +2nd principal moments ratio (PMI) | 0.0913 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +asphericity of a molecule | 0.8197 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +eccentricity | 0.9955 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +first NPR | 0.0948 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +second normalized principal moments ratio | 0.9398 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +root-mean-square distance of the atoms from its center of mass | 10.1274 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +closeness to a perfect sphere | 0.0630 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of unique environments for carbon | 48.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +unique canonical hydrogen rankings | 50.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of unique environments for nitrogen | 1.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +unique canonical oxygen rankings | 3.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +unique canonical phosphorus rankings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of unique environments for sulfur | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of unique environments for fluorine | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of unique environments for chlorine | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of unique environments for bromine | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +unique canonical iodine rankings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of carboxyl groups | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +carbonyl group count | 1.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of C4H10O groups | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of alkanol groups | 2.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +thiol group count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +halogen group count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +amine group count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +amide group count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +ketone group count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is carboxyl group present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is carbonyl group present | 1.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is ether group present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is alkanol group present | 1.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is thiol group present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain halogen group | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is amine group present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is amide group present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain ketone group | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +cyclopropane rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +spiropentane rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of cyclobutane rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of cyclopentane rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +furan rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of thiophene rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +pyrrole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 2h-pyrrole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 3h-pyrrole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of pyrazole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +2h-imidazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,2,3-triazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,2,4-triazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,2-dithiole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,3-dithiole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 3h-1,2-oxathiole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +isoxazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +oxazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of thiazole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +isothiazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,2,3-oxadiazole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,2,4-oxadiazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,2,5-oxadiazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,3,4-oxadiazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +3h-1,2,3-dioxazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,2,4-dioxazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,3,2-dioxazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,3,4-dioxazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +5h-1,2,5-oxathiazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,3-oxathiole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of benzene rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of cyclohexane rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 2h-pyran rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 4h-pyran rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +2h-pyran-2-one rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +4h-pyran-4-one rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,2-dioxin rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,3-dioxin rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of pyridine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of pyridazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +pyrimidine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of pyrazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of piperazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,3,5-triazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,2,4-triazine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,2,3-triazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +4h-1,2-oxazine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 2h-1,3-oxazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 6h-1,3-oxazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +6h-1,2-oxazine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,4-oxazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +2h-1,2-oxazine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 4h-1,4-oxazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,2,5-oxathiazine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,2,6-oxathiazine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,2,4-oxadiazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,3,5-oxadiazine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +morpholine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +azepine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of oxepin rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of thiepin rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +4h-1,2-diazepine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of indene rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 2h-indene rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +benzofuran rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +isobenzofuran rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +benzo-b-thiophene rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +benzo-c-thiophene rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +indole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 3h-indole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1h-indole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +cyclopenta-b-pyridine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +indazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of benzisoxazole rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +benzoxazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +2,1-benzisoxazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +naphthalene rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +octahydronaphthalene rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +2h-1-benzopyran rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +2h-1-benzopyran-2-one rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +3h-2-benzopyran-1-one rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of quinoline rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of isoquinoline rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +cinnoline rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of quinazoline rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,8-napthyhridine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,7-napththyridine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1,5-napththridine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 1,6-napthyridine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 2h-1,3-benzoxazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 2h-1,4-benzoxazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +1h-2,3-benzoxazine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 4h-3,1-benzoxazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 2h-1,2-benzoxazine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +4h-1,3-benzoxazine rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of anthracene rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of phenanthrene rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of phenalene rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +fluorene rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +carbazole rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of xanthene rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of acridine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +norpinane rings count | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of 7h-purine rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +number of steroid-ring-system rings | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is cyclopropane ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain spiropentane rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain cyclobutane rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain cyclopentane rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is furan ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is thiophene ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain pyrrole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 2h-pyrrole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 3h-pyrrole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain pyrazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 2h-imidazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,2,3-triazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2-dithiole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,3-dithiole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is isoxazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain oxazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is thiazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is isothiazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,2,4-oxadiazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,3,4-oxadiazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,2,4-dioxazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,3,2-dioxazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,3-oxathiole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain benzene rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain cyclohexane rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 2h-pyran ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 4h-pyran rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 2h-pyran-2-one ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,2-dioxin ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,3-dioxin ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is pyridine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain pyridazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is pyrimidine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain pyrazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain piperazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,2,3-triazine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 4h-1,2-oxazine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 6h-1,3-oxazine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,4-oxazine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 2h-1,2-oxazine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 4h-1,4-oxazine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,2,5-oxathiazine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,2,6-oxathiazine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is morpholine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is azepine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain oxepin rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain thiepin rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 4h-1,2-diazepine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is indene ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 2h-indene ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain benzofuran rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is isobenzofuran ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is benzo-c-thiophene ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain indole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 3h-indole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1h-indole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain indazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain benzisoxazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is benzoxazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain naphthalene rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain octahydronaphthalene rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain quinoline rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain isoquinoline rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is cinnoline ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is quinazoline ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is 1,7-napththyridine ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,5-napththridine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is anthracene ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is phenanthrene ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain phenalene rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is fluorene ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is carbazole ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is xanthene ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain acridine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is norpinane ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +does the molecule contain 7h-purine rin | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +is steroid-ring-system ring present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC +single bonds count | 14.0000 | CCCC#CCC#N +total number of double bonds | 0.0000 | CCCC#CCC#N +triple bonds count | 2.0000 | CCCC#CCC#N +total number of quadruple bonds | 0.0000 | CCCC#CCC#N +total number of quintuple bonds | 0.0000 | CCCC#CCC#N +hextuple bonds count | 0.0000 | CCCC#CCC#N +one and a half bonds count | 0.0000 | CCCC#CCC#N +two and a half bonds count | 0.0000 | CCCC#CCC#N +three and a half bonds count | 0.0000 | CCCC#CCC#N +four and a half bonds count | 0.0000 | CCCC#CCC#N +number of five and a half bonds | 0.0000 | CCCC#CCC#N +aromatic bonds count | 0.0000 | CCCC#CCC#N +number of ionic bonds | 0.0000 | CCCC#CCC#N +number of hydrogen bonds | 0.0000 | CCCC#CCC#N +number of three-center bonds | 0.0000 | CCCC#CCC#N +number of dative one-electron bonds | 0.0000 | CCCC#CCC#N +total number of dative two-electron bonds | 0.0000 | CCCC#CCC#N +zero-order bonds count | 0.0000 | CCCC#CCC#N +bonds count | 16.0000 | CCCC#CCC#N +number of rotable bonds | 2.0000 | CCCC#CCC#N +number of valence electrons | 42.0000 | CCCC#CCC#N +molecular weight | 0.0292 | CCCC#CCC#N +carbon atoms ratio | 0.4118 | CCCC#CCC#N +ratio of hydrogen atoms | 0.5294 | CCCC#CCC#N +ratio of nitrogen atoms | 0.0588 | CCCC#CCC#N +oxygen atoms ratio | 0.0000 | CCCC#CCC#N +number of carbon atoms | 7.0000 | CCCC#CCC#N +number of hydrogen atoms | 9.0000 | CCCC#CCC#N +number of nitrogen atoms | 1.0000 | CCCC#CCC#N +total number of oxygen atoms | 0.0000 | CCCC#CCC#N +atoms count | 17.0000 | CCCC#CCC#N +hydrogen bond acceptors count | 1.0000 | CCCC#CCC#N +number of hydrogen bond donors | 0.0000 | CCCC#CCC#N +first PMI | 0.0005 | CCCC#CCC#N +2nd principal moments ratio | 0.0009 | CCCC#CCC#N +2nd principal moments ratio (PMI) | 0.0010 | CCCC#CCC#N +asphericity of a molecule | 0.6802 | CCCC#CCC#N +eccentricity of a molecule | 0.9926 | CCCC#CCC#N +first normalized principal moments ratio | 0.1211 | CCCC#CCC#N +second normalized principal moments ratio | 0.8944 | CCCC#CCC#N +RMS distance of the molecule's atoms from its center of mass | 2.7576 | CCCC#CCC#N +spherocity index of a molecule | 0.1248 | CCCC#CCC#N +number of unique environments for carbon | 7.0000 | CCCC#CCC#N +unique canonical hydrogen rankings | 4.0000 | CCCC#CCC#N +number of unique environments for nitrogen | 1.0000 | CCCC#CCC#N +number of unique environments for oxygen | 0.0000 | CCCC#CCC#N +unique canonical phosphorus rankings | 0.0000 | CCCC#CCC#N +unique canonical sulfur rankings | 0.0000 | CCCC#CCC#N +number of unique environments for fluorine | 0.0000 | CCCC#CCC#N +unique canonical chlorine rankings | 0.0000 | CCCC#CCC#N +number of unique environments for bromine | 0.0000 | CCCC#CCC#N +unique canonical iodine rankings | 0.0000 | CCCC#CCC#N +carboxyl group count | 0.0000 | CCCC#CCC#N +carbonyl group count | 0.0000 | CCCC#CCC#N +number of C4H10O groups | 0.0000 | CCCC#CCC#N +number of alkanol groups | 0.0000 | CCCC#CCC#N +thiol group count | 0.0000 | CCCC#CCC#N +halogen group count | 0.0000 | CCCC#CCC#N +number of amine groups | 0.0000 | CCCC#CCC#N +amide group count | 0.0000 | CCCC#CCC#N +ketone group count | 0.0000 | CCCC#CCC#N +does the molecule contain carboxyl group | 0.0000 | CCCC#CCC#N +does the molecule contain carbonyl group | 0.0000 | CCCC#CCC#N +does the molecule contain ether group | 0.0000 | CCCC#CCC#N +is alkanol group present | 0.0000 | CCCC#CCC#N +is thiol group present | 0.0000 | CCCC#CCC#N +is halogen group present | 0.0000 | CCCC#CCC#N +does the molecule contain amine group | 0.0000 | CCCC#CCC#N +is amide group present | 0.0000 | CCCC#CCC#N +does the molecule contain ketone group | 0.0000 | CCCC#CCC#N +cyclopropane rings count | 0.0000 | CCCC#CCC#N +number of spiropentane rings | 0.0000 | CCCC#CCC#N +cyclobutane rings count | 0.0000 | CCCC#CCC#N +number of cyclopentane rings | 0.0000 | CCCC#CCC#N +furan rings count | 0.0000 | CCCC#CCC#N +thiophene rings count | 0.0000 | CCCC#CCC#N +pyrrole rings count | 0.0000 | CCCC#CCC#N +2h-pyrrole rings count | 0.0000 | CCCC#CCC#N +number of 3h-pyrrole rings | 0.0000 | CCCC#CCC#N +number of pyrazole rings | 0.0000 | CCCC#CCC#N +2h-imidazole rings count | 0.0000 | CCCC#CCC#N +number of 1,2,3-triazole rings | 0.0000 | CCCC#CCC#N +1,2,4-triazole rings count | 0.0000 | CCCC#CCC#N +1,2-dithiole rings count | 0.0000 | CCCC#CCC#N +number of 1,3-dithiole rings | 0.0000 | CCCC#CCC#N +3h-1,2-oxathiole rings count | 0.0000 | CCCC#CCC#N +number of isoxazole rings | 0.0000 | CCCC#CCC#N +oxazole rings count | 0.0000 | CCCC#CCC#N +thiazole rings count | 0.0000 | CCCC#CCC#N +number of isothiazole rings | 0.0000 | CCCC#CCC#N +number of 1,2,3-oxadiazole rings | 0.0000 | CCCC#CCC#N +number of 1,2,4-oxadiazole rings | 0.0000 | CCCC#CCC#N +number of 1,2,5-oxadiazole rings | 0.0000 | CCCC#CCC#N +1,3,4-oxadiazole rings count | 0.0000 | CCCC#CCC#N +1,2,3,4-oxatriazole rings count | 0.0000 | CCCC#CCC#N +1,2,3,5-oxatriazole rings count | 0.0000 | CCCC#CCC#N +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCCC#CCC#N +number of 1,2,4-dioxazole rings | 0.0000 | CCCC#CCC#N +1,3,2-dioxazole rings count | 0.0000 | CCCC#CCC#N +1,3,4-dioxazole rings count | 0.0000 | CCCC#CCC#N +5h-1,2,5-oxathiazole rings count | 0.0000 | CCCC#CCC#N +1,3-oxathiole rings count | 0.0000 | CCCC#CCC#N +number of benzene rings | 0.0000 | CCCC#CCC#N +cyclohexane rings count | 0.0000 | CCCC#CCC#N +2h-pyran rings count | 0.0000 | CCCC#CCC#N +number of 4h-pyran rings | 0.0000 | CCCC#CCC#N +number of 2h-pyran-2-one rings | 0.0000 | CCCC#CCC#N +number of 4h-pyran-4-one rings | 0.0000 | CCCC#CCC#N +number of 1,2-dioxin rings | 0.0000 | CCCC#CCC#N +1,3-dioxin rings count | 0.0000 | CCCC#CCC#N +pyridine rings count | 0.0000 | CCCC#CCC#N +pyridazine rings count | 0.0000 | CCCC#CCC#N +pyrimidine rings count | 0.0000 | CCCC#CCC#N +number of pyrazine rings | 0.0000 | CCCC#CCC#N +number of piperazine rings | 0.0000 | CCCC#CCC#N +1,3,5-triazine rings count | 0.0000 | CCCC#CCC#N +number of 1,2,4-triazine rings | 0.0000 | CCCC#CCC#N +number of 1,2,3-triazine rings | 0.0000 | CCCC#CCC#N +number of 4h-1,2-oxazine rings | 0.0000 | CCCC#CCC#N +2h-1,3-oxazine rings count | 0.0000 | CCCC#CCC#N +6h-1,3-oxazine rings count | 0.0000 | CCCC#CCC#N +6h-1,2-oxazine rings count | 0.0000 | CCCC#CCC#N +number of 1,4-oxazine rings | 0.0000 | CCCC#CCC#N +number of 2h-1,2-oxazine rings | 0.0000 | CCCC#CCC#N +number of 4h-1,4-oxazine rings | 0.0000 | CCCC#CCC#N +1,2,5-oxathiazine rings count | 0.0000 | CCCC#CCC#N +number of 1,2,6-oxathiazine rings | 0.0000 | CCCC#CCC#N +number of 1,2,4-oxadiazine rings | 0.0000 | CCCC#CCC#N +1,3,5-oxadiazine rings count | 0.0000 | CCCC#CCC#N +morpholine rings count | 0.0000 | CCCC#CCC#N +number of azepine rings | 0.0000 | CCCC#CCC#N +oxepin rings count | 0.0000 | CCCC#CCC#N +thiepin rings count | 0.0000 | CCCC#CCC#N +4h-1,2-diazepine rings count | 0.0000 | CCCC#CCC#N +number of indene rings | 0.0000 | CCCC#CCC#N +2h-indene rings count | 0.0000 | CCCC#CCC#N +number of benzofuran rings | 0.0000 | CCCC#CCC#N +number of isobenzofuran rings | 0.0000 | CCCC#CCC#N +number of benzo-b-thiophene rings | 0.0000 | CCCC#CCC#N +benzo-c-thiophene rings count | 0.0000 | CCCC#CCC#N +indole rings count | 0.0000 | CCCC#CCC#N +3h-indole rings count | 0.0000 | CCCC#CCC#N +number of 1h-indole rings | 0.0000 | CCCC#CCC#N +cyclopenta-b-pyridine rings count | 0.0000 | CCCC#CCC#N +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCCC#CCC#N +number of indazole rings | 0.0000 | CCCC#CCC#N +number of benzisoxazole rings | 0.0000 | CCCC#CCC#N +number of benzoxazole rings | 0.0000 | CCCC#CCC#N +2,1-benzisoxazole rings count | 0.0000 | CCCC#CCC#N +naphthalene rings count | 0.0000 | CCCC#CCC#N +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCCC#CCC#N +octahydronaphthalene rings count | 0.0000 | CCCC#CCC#N +2h-1-benzopyran rings count | 0.0000 | CCCC#CCC#N +2h-1-benzopyran-2-one rings count | 0.0000 | CCCC#CCC#N +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCCC#CCC#N +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCCC#CCC#N +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCCC#CCC#N +number of quinoline rings | 0.0000 | CCCC#CCC#N +isoquinoline rings count | 0.0000 | CCCC#CCC#N +cinnoline rings count | 0.0000 | CCCC#CCC#N +number of quinazoline rings | 0.0000 | CCCC#CCC#N +1,8-napthyhridine rings count | 0.0000 | CCCC#CCC#N +1,7-napththyridine rings count | 0.0000 | CCCC#CCC#N +1,5-napththridine rings count | 0.0000 | CCCC#CCC#N +number of 1,6-napthyridine rings | 0.0000 | CCCC#CCC#N +number of 2h-1,3-benzoxazine rings | 0.0000 | CCCC#CCC#N +number of 2h-1,4-benzoxazine rings | 0.0000 | CCCC#CCC#N +number of 1h-2,3-benzoxazine rings | 0.0000 | CCCC#CCC#N +4h-3,1-benzoxazine rings count | 0.0000 | CCCC#CCC#N +2h-1,2-benzoxazine rings count | 0.0000 | CCCC#CCC#N +number of 4h-1,3-benzoxazine rings | 0.0000 | CCCC#CCC#N +number of anthracene rings | 0.0000 | CCCC#CCC#N +phenanthrene rings count | 0.0000 | CCCC#CCC#N +phenalene rings count | 0.0000 | CCCC#CCC#N +fluorene rings count | 0.0000 | CCCC#CCC#N +carbazole rings count | 0.0000 | CCCC#CCC#N +number of xanthene rings | 0.0000 | CCCC#CCC#N +acridine rings count | 0.0000 | CCCC#CCC#N +norpinane rings count | 0.0000 | CCCC#CCC#N +7h-purine rings count | 0.0000 | CCCC#CCC#N +steroid-ring-system rings count | 0.0000 | CCCC#CCC#N +does the molecule contain cyclopropane rin | 0.0000 | CCCC#CCC#N +is spiropentane ring present | 0.0000 | CCCC#CCC#N +is cyclobutane ring present | 0.0000 | CCCC#CCC#N +is cyclopentane ring present | 0.0000 | CCCC#CCC#N +does the molecule contain furan rin | 0.0000 | CCCC#CCC#N +is thiophene ring present | 0.0000 | CCCC#CCC#N +is pyrrole ring present | 0.0000 | CCCC#CCC#N +is 2h-pyrrole ring present | 0.0000 | CCCC#CCC#N +is 3h-pyrrole ring present | 0.0000 | CCCC#CCC#N +does the molecule contain pyrazole rin | 0.0000 | CCCC#CCC#N +does the molecule contain 2h-imidazole rin | 0.0000 | CCCC#CCC#N +is 1,2,3-triazole ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCCC#CCC#N +does the molecule contain 1,2-dithiole rin | 0.0000 | CCCC#CCC#N +does the molecule contain 1,3-dithiole rin | 0.0000 | CCCC#CCC#N +is 3h-1,2-oxathiole ring present | 0.0000 | CCCC#CCC#N +does the molecule contain isoxazole rin | 0.0000 | CCCC#CCC#N +is oxazole ring present | 0.0000 | CCCC#CCC#N +is thiazole ring present | 0.0000 | CCCC#CCC#N +does the molecule contain isothiazole rin | 0.0000 | CCCC#CCC#N +is 1,2,3-oxadiazole ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCCC#CCC#N +is 1,2,5-oxadiazole ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCCC#CCC#N +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCCC#CCC#N +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCCC#CCC#N +is 1,2,4-dioxazole ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCCC#CCC#N +is 1,3,4-dioxazole ring present | 0.0000 | CCCC#CCC#N +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCCC#CCC#N +does the molecule contain benzene rin | 0.0000 | CCCC#CCC#N +does the molecule contain cyclohexane rin | 0.0000 | CCCC#CCC#N +is 2h-pyran ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 4h-pyran rin | 0.0000 | CCCC#CCC#N +is 2h-pyran-2-one ring present | 0.0000 | CCCC#CCC#N +is 4h-pyran-4-one ring present | 0.0000 | CCCC#CCC#N +is 1,2-dioxin ring present | 0.0000 | CCCC#CCC#N +is 1,3-dioxin ring present | 0.0000 | CCCC#CCC#N +does the molecule contain pyridine rin | 0.0000 | CCCC#CCC#N +does the molecule contain pyridazine rin | 0.0000 | CCCC#CCC#N +is pyrimidine ring present | 0.0000 | CCCC#CCC#N +does the molecule contain pyrazine rin | 0.0000 | CCCC#CCC#N +is piperazine ring present | 0.0000 | CCCC#CCC#N +is 1,3,5-triazine ring present | 0.0000 | CCCC#CCC#N +is 1,2,4-triazine ring present | 0.0000 | CCCC#CCC#N +is 1,2,3-triazine ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCCC#CCC#N +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCCC#CCC#N +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCCC#CCC#N +is 6h-1,2-oxazine ring present | 0.0000 | CCCC#CCC#N +is 1,4-oxazine ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCCC#CCC#N +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCCC#CCC#N +is 1,2,5-oxathiazine ring present | 0.0000 | CCCC#CCC#N +is 1,2,6-oxathiazine ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCCC#CCC#N +is 1,3,5-oxadiazine ring present | 0.0000 | CCCC#CCC#N +is morpholine ring present | 0.0000 | CCCC#CCC#N +is azepine ring present | 0.0000 | CCCC#CCC#N +is oxepin ring present | 0.0000 | CCCC#CCC#N +does the molecule contain thiepin rin | 0.0000 | CCCC#CCC#N +is 4h-1,2-diazepine ring present | 0.0000 | CCCC#CCC#N +does the molecule contain indene rin | 0.0000 | CCCC#CCC#N +is 2h-indene ring present | 0.0000 | CCCC#CCC#N +does the molecule contain benzofuran rin | 0.0000 | CCCC#CCC#N +is isobenzofuran ring present | 0.0000 | CCCC#CCC#N +is benzo-b-thiophene ring present | 0.0000 | CCCC#CCC#N +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCCC#CCC#N +is indole ring present | 0.0000 | CCCC#CCC#N +is 3h-indole ring present | 0.0000 | CCCC#CCC#N +is 1h-indole ring present | 0.0000 | CCCC#CCC#N +is cyclopenta-b-pyridine ring present | 0.0000 | CCCC#CCC#N +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCCC#CCC#N +does the molecule contain indazole rin | 0.0000 | CCCC#CCC#N +does the molecule contain benzisoxazole rin | 0.0000 | CCCC#CCC#N +does the molecule contain benzoxazole rin | 0.0000 | CCCC#CCC#N +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCCC#CCC#N +is naphthalene ring present | 0.0000 | CCCC#CCC#N +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCCC#CCC#N +is octahydronaphthalene ring present | 0.0000 | CCCC#CCC#N +is 2h-1-benzopyran ring present | 0.0000 | CCCC#CCC#N +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCCC#CCC#N +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCCC#CCC#N +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCCC#CCC#N +does the molecule contain quinoline rin | 0.0000 | CCCC#CCC#N +is isoquinoline ring present | 0.0000 | CCCC#CCC#N +does the molecule contain cinnoline rin | 0.0000 | CCCC#CCC#N +does the molecule contain quinazoline rin | 0.0000 | CCCC#CCC#N +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCCC#CCC#N +is 1,7-napththyridine ring present | 0.0000 | CCCC#CCC#N +is 1,5-napththridine ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCC#CCC#N +is 2h-1,3-benzoxazine ring present | 0.0000 | CCCC#CCC#N +is 2h-1,4-benzoxazine ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCCC#CCC#N +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCCC#CCC#N +is 2h-1,2-benzoxazine ring present | 0.0000 | CCCC#CCC#N +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCCC#CCC#N +does the molecule contain anthracene rin | 0.0000 | CCCC#CCC#N +is phenanthrene ring present | 0.0000 | CCCC#CCC#N +does the molecule contain phenalene rin | 0.0000 | CCCC#CCC#N +is fluorene ring present | 0.0000 | CCCC#CCC#N +does the molecule contain carbazole rin | 0.0000 | CCCC#CCC#N +is xanthene ring present | 0.0000 | CCCC#CCC#N +is acridine ring present | 0.0000 | CCCC#CCC#N +does the molecule contain norpinane rin | 0.0000 | CCCC#CCC#N +is 7h-purine ring present | 0.0000 | CCCC#CCC#N +is steroid-ring-system ring present | 0.0000 | CCCC#CCC#N +total number of single bonds | 12.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +double bonds count | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +total number of triple bonds | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +quadruple bonds count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of quintuple bonds | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of hextuple bonds | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +total number of one and a half bonds | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +total number of two and a half bonds | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +three and a half bonds count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of four and a half bonds | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of five and a half bonds | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of aromatic bonds | 16.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +ionic bonds count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +total number of hydrogen bonds | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +total number of three-center bonds | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +total number of dative one-electron bonds | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of dative two-electron bonds | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +zero-order bonds count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of bonds | 29.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +total number of rotable bonds | 2.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +total number of valence electrons | 94.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +molecular weight | 0.0949 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +percent of carbon atoms | 0.5185 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +ratio of hydrogen atoms | 0.2963 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +percent of nitrogen atoms | 0.0370 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +oxygen atoms ratio | 0.0741 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of carbon atoms | 14.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +total number of hydrogen atoms | 8.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of nitrogen atoms | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +oxygen atoms count | 2.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +total number of atoms | 27.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of hydrogen bond acceptors | 4.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of hydrogen bond donors | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +first PMI | 0.0043 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +2nd principal moments ratio | 0.0056 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +2nd principal moments ratio (PMI) | 0.0066 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +the deviation of a surface or object from a perfect sphere | 0.6105 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +eccentricity | 0.9885 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +first NPR | 0.1514 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +second NPR | 0.8486 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +RMS distance of the molecule's atoms from its center of mass | 3.9989 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +spherocity index of a molecule | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of unique environments for carbon | 14.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +unique canonical hydrogen rankings | 8.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +unique canonical nitrogen rankings | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of unique environments for oxygen | 2.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of unique environments for phosphorus | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +unique canonical sulfur rankings | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of unique environments for fluorine | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of unique environments for chlorine | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of unique environments for bromine | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +unique canonical iodine rankings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +carboxyl group count | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of carbonyl groups | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of ether groups | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of alkanol groups | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of thiol groups | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +halogen group count | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +amine group count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of amide groups | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of ketone groups | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain carboxyl group | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is carbonyl group present | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is ether group present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain alkanol group | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is thiol group present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain halogen group | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is amine group present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is amide group present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain ketone group | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +cyclopropane rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +spiropentane rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of cyclobutane rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +cyclopentane rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of furan rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +thiophene rings count | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +pyrrole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 2h-pyrrole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +3h-pyrrole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of pyrazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +2h-imidazole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,2,3-triazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,2,4-triazole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,2-dithiole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,3-dithiole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +3h-1,2-oxathiole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of isoxazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of oxazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +thiazole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +isothiazole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,2,3-oxadiazole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,2,4-oxadiazole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,2,4-dioxazole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,3-oxathiole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of benzene rings | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of cyclohexane rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +2h-pyran rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +4h-pyran rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 2h-pyran-2-one rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 4h-pyran-4-one rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,2-dioxin rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,3-dioxin rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +pyridine rings count | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of pyridazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of pyrimidine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +pyrazine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +piperazine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,3,5-triazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,2,4-triazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,2,3-triazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +6h-1,2-oxazine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,4-oxazine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,2,5-oxathiazine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,2,6-oxathiazine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,2,4-oxadiazine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,3,5-oxadiazine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +morpholine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +azepine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of oxepin rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +thiepin rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 4h-1,2-diazepine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of indene rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +2h-indene rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of benzofuran rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +isobenzofuran rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of benzo-b-thiophene rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +benzo-c-thiophene rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of indole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +3h-indole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1h-indole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of indazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of benzisoxazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of benzoxazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +naphthalene rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of octahydronaphthalene rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +2h-1-benzopyran rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of quinoline rings | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +isoquinoline rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +cinnoline rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +quinazoline rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,8-napthyhridine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,7-napththyridine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1,5-napththridine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +1,6-napthyridine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +anthracene rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +phenanthrene rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +phenalene rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +fluorene rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +carbazole rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of xanthene rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +acridine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +norpinane rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +7h-purine rings count | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of steroid-ring-system rings | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain cyclopropane rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is spiropentane ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is cyclobutane ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is cyclopentane ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is furan ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain thiophene rin | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is pyrrole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain pyrazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 2h-imidazole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,2-dithiole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain isoxazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is oxazole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain thiazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is isothiazole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,3-oxathiole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain benzene rin | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain cyclohexane rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 2h-pyran ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,3-dioxin ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain pyridine rin | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is pyridazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain pyrimidine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is pyrazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain piperazine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,3,5-triazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,2,3-triazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain morpholine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain azepine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain oxepin rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is thiepin ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is indene ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 2h-indene rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain benzofuran rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is isobenzofuran ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain indole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 3h-indole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1h-indole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is indazole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain benzisoxazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain benzoxazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain naphthalene rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is octahydronaphthalene ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain quinoline rin | 1.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is isoquinoline ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain cinnoline rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is quinazoline ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,8-napthyhridine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 1,7-napththyridine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is anthracene ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain phenanthrene rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain phenalene rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is fluorene ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain carbazole rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +does the molecule contain xanthene rin | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is acridine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is norpinane ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is 7h-purine ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +is steroid-ring-system ring present | 0.0000 | O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12 +number of single bonds | 9.0000 | O=S1OCCO1 +number of double bonds | 1.0000 | O=S1OCCO1 +number of triple bonds | 0.0000 | O=S1OCCO1 +quadruple bonds count | 0.0000 | O=S1OCCO1 +quintuple bonds count | 0.0000 | O=S1OCCO1 +total number of hextuple bonds | 0.0000 | O=S1OCCO1 +number of one and a half bonds | 0.0000 | O=S1OCCO1 +two and a half bonds count | 0.0000 | O=S1OCCO1 +three and a half bonds count | 0.0000 | O=S1OCCO1 +number of four and a half bonds | 0.0000 | O=S1OCCO1 +number of five and a half bonds | 0.0000 | O=S1OCCO1 +aromatic bonds count | 0.0000 | O=S1OCCO1 +ionic bonds count | 0.0000 | O=S1OCCO1 +total number of hydrogen bonds | 0.0000 | O=S1OCCO1 +total number of three-center bonds | 0.0000 | O=S1OCCO1 +dative one-electron bonds count | 0.0000 | O=S1OCCO1 +dative two-electron bonds count | 0.0000 | O=S1OCCO1 +number of zero-order bonds | 0.0000 | O=S1OCCO1 +number of bonds | 10.0000 | O=S1OCCO1 +rotable bonds count | 0.0000 | O=S1OCCO1 +number of valence electrons | 36.0000 | O=S1OCCO1 +mass of a molecule | 0.0295 | O=S1OCCO1 +ratio of carbon atoms | 0.2000 | O=S1OCCO1 +hydrogen atoms ratio | 0.4000 | O=S1OCCO1 +nitrogen atoms ratio | 0.0000 | O=S1OCCO1 +ratio of oxygen atoms | 0.3000 | O=S1OCCO1 +total number of carbon atoms | 2.0000 | O=S1OCCO1 +total number of hydrogen atoms | 4.0000 | O=S1OCCO1 +number of nitrogen atoms | 0.0000 | O=S1OCCO1 +number of oxygen atoms | 3.0000 | O=S1OCCO1 +atoms count | 10.0000 | O=S1OCCO1 +total number of hydrogen bond acceptors | 3.0000 | O=S1OCCO1 +hydrogen bond donors count | 0.0000 | O=S1OCCO1 +1st principal moments ratio | 0.0005 | O=S1OCCO1 +2nd principal moments ratio | 0.0002 | O=S1OCCO1 +third PMI | 0.0003 | O=S1OCCO1 +the deviation of a surface or object from a perfect sphere | 0.2160 | O=S1OCCO1 +eccentricity of a molecule | 0.9095 | O=S1OCCO1 +1st normalized principal moments ratio | 0.4156 | O=S1OCCO1 +second normalized principal moments ratio | 0.7929 | O=S1OCCO1 +root-mean-square distance of the atoms from its center of mass | 1.4421 | O=S1OCCO1 +spherocity index | 0.4082 | O=S1OCCO1 +number of unique environments for carbon | 1.0000 | O=S1OCCO1 +number of unique environments for hydrogen | 1.0000 | O=S1OCCO1 +number of unique environments for nitrogen | 0.0000 | O=S1OCCO1 +unique canonical oxygen rankings | 2.0000 | O=S1OCCO1 +number of unique environments for phosphorus | 0.0000 | O=S1OCCO1 +unique canonical sulfur rankings | 1.0000 | O=S1OCCO1 +unique canonical fluorine rankings | 0.0000 | O=S1OCCO1 +number of unique environments for chlorine | 0.0000 | O=S1OCCO1 +number of unique environments for bromine | 0.0000 | O=S1OCCO1 +number of unique environments for iodine | 0.0000 | O=S1OCCO1 +number of carboxyl groups | 0.0000 | O=S1OCCO1 +number of CO groups | 0.0000 | O=S1OCCO1 +ether group count | 0.0000 | O=S1OCCO1 +alkanol group count | 0.0000 | O=S1OCCO1 +number of HSR groups | 0.0000 | O=S1OCCO1 +halogen group count | 0.0000 | O=S1OCCO1 +number of amine groups | 0.0000 | O=S1OCCO1 +amide group count | 0.0000 | O=S1OCCO1 +ketone group count | 0.0000 | O=S1OCCO1 +is carboxyl group present | 0.0000 | O=S1OCCO1 +does the molecule contain carbonyl group | 0.0000 | O=S1OCCO1 +does the molecule contain ether group | 0.0000 | O=S1OCCO1 +does the molecule contain alkanol group | 0.0000 | O=S1OCCO1 +does the molecule contain thiol group | 0.0000 | O=S1OCCO1 +is halogen group present | 0.0000 | O=S1OCCO1 +does the molecule contain amine group | 0.0000 | O=S1OCCO1 +is amide group present | 0.0000 | O=S1OCCO1 +does the molecule contain ketone group | 0.0000 | O=S1OCCO1 +cyclopropane rings count | 0.0000 | O=S1OCCO1 +number of spiropentane rings | 0.0000 | O=S1OCCO1 +cyclobutane rings count | 0.0000 | O=S1OCCO1 +cyclopentane rings count | 0.0000 | O=S1OCCO1 +furan rings count | 0.0000 | O=S1OCCO1 +thiophene rings count | 0.0000 | O=S1OCCO1 +pyrrole rings count | 0.0000 | O=S1OCCO1 +number of 2h-pyrrole rings | 0.0000 | O=S1OCCO1 +3h-pyrrole rings count | 0.0000 | O=S1OCCO1 +pyrazole rings count | 0.0000 | O=S1OCCO1 +number of 2h-imidazole rings | 0.0000 | O=S1OCCO1 +1,2,3-triazole rings count | 0.0000 | O=S1OCCO1 +number of 1,2,4-triazole rings | 0.0000 | O=S1OCCO1 +number of 1,2-dithiole rings | 0.0000 | O=S1OCCO1 +number of 1,3-dithiole rings | 0.0000 | O=S1OCCO1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=S1OCCO1 +isoxazole rings count | 0.0000 | O=S1OCCO1 +number of oxazole rings | 0.0000 | O=S1OCCO1 +number of thiazole rings | 0.0000 | O=S1OCCO1 +isothiazole rings count | 0.0000 | O=S1OCCO1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=S1OCCO1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=S1OCCO1 +1,2,5-oxadiazole rings count | 0.0000 | O=S1OCCO1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=S1OCCO1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=S1OCCO1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=S1OCCO1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=S1OCCO1 +1,2,4-dioxazole rings count | 0.0000 | O=S1OCCO1 +number of 1,3,2-dioxazole rings | 0.0000 | O=S1OCCO1 +1,3,4-dioxazole rings count | 0.0000 | O=S1OCCO1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=S1OCCO1 +number of 1,3-oxathiole rings | 0.0000 | O=S1OCCO1 +benzene rings count | 0.0000 | O=S1OCCO1 +number of cyclohexane rings | 0.0000 | O=S1OCCO1 +number of 2h-pyran rings | 0.0000 | O=S1OCCO1 +number of 4h-pyran rings | 0.0000 | O=S1OCCO1 +2h-pyran-2-one rings count | 0.0000 | O=S1OCCO1 +4h-pyran-4-one rings count | 0.0000 | O=S1OCCO1 +number of 1,2-dioxin rings | 0.0000 | O=S1OCCO1 +1,3-dioxin rings count | 0.0000 | O=S1OCCO1 +number of pyridine rings | 0.0000 | O=S1OCCO1 +number of pyridazine rings | 0.0000 | O=S1OCCO1 +number of pyrimidine rings | 0.0000 | O=S1OCCO1 +pyrazine rings count | 0.0000 | O=S1OCCO1 +number of piperazine rings | 0.0000 | O=S1OCCO1 +number of 1,3,5-triazine rings | 0.0000 | O=S1OCCO1 +number of 1,2,4-triazine rings | 0.0000 | O=S1OCCO1 +number of 1,2,3-triazine rings | 0.0000 | O=S1OCCO1 +4h-1,2-oxazine rings count | 0.0000 | O=S1OCCO1 +number of 2h-1,3-oxazine rings | 0.0000 | O=S1OCCO1 +number of 6h-1,3-oxazine rings | 0.0000 | O=S1OCCO1 +6h-1,2-oxazine rings count | 0.0000 | O=S1OCCO1 +1,4-oxazine rings count | 0.0000 | O=S1OCCO1 +2h-1,2-oxazine rings count | 0.0000 | O=S1OCCO1 +4h-1,4-oxazine rings count | 0.0000 | O=S1OCCO1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=S1OCCO1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=S1OCCO1 +1,2,4-oxadiazine rings count | 0.0000 | O=S1OCCO1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=S1OCCO1 +number of morpholine rings | 0.0000 | O=S1OCCO1 +azepine rings count | 0.0000 | O=S1OCCO1 +number of oxepin rings | 0.0000 | O=S1OCCO1 +number of thiepin rings | 0.0000 | O=S1OCCO1 +4h-1,2-diazepine rings count | 0.0000 | O=S1OCCO1 +indene rings count | 0.0000 | O=S1OCCO1 +number of 2h-indene rings | 0.0000 | O=S1OCCO1 +number of benzofuran rings | 0.0000 | O=S1OCCO1 +number of isobenzofuran rings | 0.0000 | O=S1OCCO1 +benzo-b-thiophene rings count | 0.0000 | O=S1OCCO1 +benzo-c-thiophene rings count | 0.0000 | O=S1OCCO1 +number of indole rings | 0.0000 | O=S1OCCO1 +number of 3h-indole rings | 0.0000 | O=S1OCCO1 +1h-indole rings count | 0.0000 | O=S1OCCO1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=S1OCCO1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=S1OCCO1 +number of indazole rings | 0.0000 | O=S1OCCO1 +benzisoxazole rings count | 0.0000 | O=S1OCCO1 +benzoxazole rings count | 0.0000 | O=S1OCCO1 +2,1-benzisoxazole rings count | 0.0000 | O=S1OCCO1 +naphthalene rings count | 0.0000 | O=S1OCCO1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=S1OCCO1 +number of octahydronaphthalene rings | 0.0000 | O=S1OCCO1 +number of 2h-1-benzopyran rings | 0.0000 | O=S1OCCO1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=S1OCCO1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=S1OCCO1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=S1OCCO1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=S1OCCO1 +quinoline rings count | 0.0000 | O=S1OCCO1 +isoquinoline rings count | 0.0000 | O=S1OCCO1 +cinnoline rings count | 0.0000 | O=S1OCCO1 +number of quinazoline rings | 0.0000 | O=S1OCCO1 +1,8-napthyhridine rings count | 0.0000 | O=S1OCCO1 +1,7-napththyridine rings count | 0.0000 | O=S1OCCO1 +1,5-napththridine rings count | 0.0000 | O=S1OCCO1 +number of 1,6-napthyridine rings | 0.0000 | O=S1OCCO1 +2h-1,3-benzoxazine rings count | 0.0000 | O=S1OCCO1 +2h-1,4-benzoxazine rings count | 0.0000 | O=S1OCCO1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=S1OCCO1 +4h-3,1-benzoxazine rings count | 0.0000 | O=S1OCCO1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=S1OCCO1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=S1OCCO1 +anthracene rings count | 0.0000 | O=S1OCCO1 +phenanthrene rings count | 0.0000 | O=S1OCCO1 +number of phenalene rings | 0.0000 | O=S1OCCO1 +number of fluorene rings | 0.0000 | O=S1OCCO1 +carbazole rings count | 0.0000 | O=S1OCCO1 +number of xanthene rings | 0.0000 | O=S1OCCO1 +number of acridine rings | 0.0000 | O=S1OCCO1 +number of norpinane rings | 0.0000 | O=S1OCCO1 +7h-purine rings count | 0.0000 | O=S1OCCO1 +steroid-ring-system rings count | 0.0000 | O=S1OCCO1 +does the molecule contain cyclopropane rin | 0.0000 | O=S1OCCO1 +does the molecule contain spiropentane rin | 0.0000 | O=S1OCCO1 +does the molecule contain cyclobutane rin | 0.0000 | O=S1OCCO1 +does the molecule contain cyclopentane rin | 0.0000 | O=S1OCCO1 +is furan ring present | 0.0000 | O=S1OCCO1 +does the molecule contain thiophene rin | 0.0000 | O=S1OCCO1 +is pyrrole ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=S1OCCO1 +is 3h-pyrrole ring present | 0.0000 | O=S1OCCO1 +is pyrazole ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=S1OCCO1 +is 1,2,3-triazole ring present | 0.0000 | O=S1OCCO1 +is 1,2,4-triazole ring present | 0.0000 | O=S1OCCO1 +is 1,2-dithiole ring present | 0.0000 | O=S1OCCO1 +is 1,3-dithiole ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=S1OCCO1 +is isoxazole ring present | 0.0000 | O=S1OCCO1 +does the molecule contain oxazole rin | 0.0000 | O=S1OCCO1 +does the molecule contain thiazole rin | 0.0000 | O=S1OCCO1 +is isothiazole ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=S1OCCO1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=S1OCCO1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=S1OCCO1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=S1OCCO1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=S1OCCO1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=S1OCCO1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=S1OCCO1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=S1OCCO1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=S1OCCO1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=S1OCCO1 +is benzene ring present | 0.0000 | O=S1OCCO1 +does the molecule contain cyclohexane rin | 0.0000 | O=S1OCCO1 +is 2h-pyran ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 4h-pyran rin | 0.0000 | O=S1OCCO1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=S1OCCO1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=S1OCCO1 +is 1,2-dioxin ring present | 0.0000 | O=S1OCCO1 +is 1,3-dioxin ring present | 0.0000 | O=S1OCCO1 +does the molecule contain pyridine rin | 0.0000 | O=S1OCCO1 +does the molecule contain pyridazine rin | 0.0000 | O=S1OCCO1 +is pyrimidine ring present | 0.0000 | O=S1OCCO1 +is pyrazine ring present | 0.0000 | O=S1OCCO1 +does the molecule contain piperazine rin | 0.0000 | O=S1OCCO1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=S1OCCO1 +is 1,2,4-triazine ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=S1OCCO1 +is 4h-1,2-oxazine ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=S1OCCO1 +is 6h-1,3-oxazine ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=S1OCCO1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=S1OCCO1 +is 2h-1,2-oxazine ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=S1OCCO1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=S1OCCO1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=S1OCCO1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=S1OCCO1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=S1OCCO1 +does the molecule contain morpholine rin | 0.0000 | O=S1OCCO1 +does the molecule contain azepine rin | 0.0000 | O=S1OCCO1 +is oxepin ring present | 0.0000 | O=S1OCCO1 +does the molecule contain thiepin rin | 0.0000 | O=S1OCCO1 +is 4h-1,2-diazepine ring present | 0.0000 | O=S1OCCO1 +is indene ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 2h-indene rin | 0.0000 | O=S1OCCO1 +is benzofuran ring present | 0.0000 | O=S1OCCO1 +does the molecule contain isobenzofuran rin | 0.0000 | O=S1OCCO1 +is benzo-b-thiophene ring present | 0.0000 | O=S1OCCO1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=S1OCCO1 +is indole ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 3h-indole rin | 0.0000 | O=S1OCCO1 +is 1h-indole ring present | 0.0000 | O=S1OCCO1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=S1OCCO1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=S1OCCO1 +is indazole ring present | 0.0000 | O=S1OCCO1 +is benzisoxazole ring present | 0.0000 | O=S1OCCO1 +is benzoxazole ring present | 0.0000 | O=S1OCCO1 +is 2,1-benzisoxazole ring present | 0.0000 | O=S1OCCO1 +does the molecule contain naphthalene rin | 0.0000 | O=S1OCCO1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=S1OCCO1 +is octahydronaphthalene ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=S1OCCO1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=S1OCCO1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=S1OCCO1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=S1OCCO1 +is quinoline ring present | 0.0000 | O=S1OCCO1 +is isoquinoline ring present | 0.0000 | O=S1OCCO1 +is cinnoline ring present | 0.0000 | O=S1OCCO1 +does the molecule contain quinazoline rin | 0.0000 | O=S1OCCO1 +is 1,8-napthyhridine ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=S1OCCO1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=S1OCCO1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=S1OCCO1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=S1OCCO1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=S1OCCO1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=S1OCCO1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=S1OCCO1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=S1OCCO1 +does the molecule contain anthracene rin | 0.0000 | O=S1OCCO1 +is phenanthrene ring present | 0.0000 | O=S1OCCO1 +is phenalene ring present | 0.0000 | O=S1OCCO1 +does the molecule contain fluorene rin | 0.0000 | O=S1OCCO1 +does the molecule contain carbazole rin | 0.0000 | O=S1OCCO1 +is xanthene ring present | 0.0000 | O=S1OCCO1 +does the molecule contain acridine rin | 0.0000 | O=S1OCCO1 +does the molecule contain norpinane rin | 0.0000 | O=S1OCCO1 +is 7h-purine ring present | 0.0000 | O=S1OCCO1 +is steroid-ring-system ring present | 0.0000 | O=S1OCCO1 +single bonds count | 9.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +double bonds count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of triple bonds | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of quadruple bonds | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +quintuple bonds count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +total number of hextuple bonds | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of one and a half bonds | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +two and a half bonds count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +three and a half bonds count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +four and a half bonds count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of five and a half bonds | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +total number of aromatic bonds | 12.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +total number of ionic bonds | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +total number of hydrogen bonds | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of three-center bonds | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +total number of dative one-electron bonds | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +total number of dative two-electron bonds | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +total number of zero-order bonds | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +bonds count | 21.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of rotable bonds | 1.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +total number of valence electrons | 88.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +molecular weight | 0.0694 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +carbon atoms ratio | 0.5000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +ratio of hydrogen atoms | 0.1500 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +ratio of nitrogen atoms | 0.1000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +oxygen atoms ratio | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +carbon atoms count | 10.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +hydrogen atoms count | 3.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of nitrogen atoms | 2.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of oxygen atoms | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of atoms | 20.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +total number of hydrogen bond acceptors | 2.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of hydrogen bond donors | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +first PMI | 0.0030 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2nd principal moments ratio | 0.0020 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2nd principal moments ratio (PMI) | 0.0025 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +the deviation of a surface or object from a perfect sphere | 0.3844 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +eccentricity of a molecule | 0.9603 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +first NPR | 0.2791 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2nd normalized principal moments ratio | 0.8010 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +radius of gyration of a molecule | 2.9459 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +spherocity index | 0.1123 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +unique canonical carbon rankings | 10.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +unique canonical hydrogen rankings | 3.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +unique canonical nitrogen rankings | 2.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +unique canonical oxygen rankings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of unique environments for phosphorus | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of unique environments for sulfur | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +unique canonical fluorine rankings | 5.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +unique canonical chlorine rankings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +unique canonical bromine rankings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of unique environments for iodine | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of carboxyl groups | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of carbonyl groups | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +ether group count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of alkanol groups | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of thiol groups | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of halogen groups | 5.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of amine groups | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +amide group count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +ketone group count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is carboxyl group present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain carbonyl group | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is ether group present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is alkanol group present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain thiol group | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is halogen group present | 1.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is amine group present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain amide group | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain ketone group | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of cyclopropane rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of spiropentane rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of cyclobutane rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +cyclopentane rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +furan rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +thiophene rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +pyrrole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2h-pyrrole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 3h-pyrrole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of pyrazole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 2h-imidazole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,2,3-triazole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,2,4-triazole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,2-dithiole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,3-dithiole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +3h-1,2-oxathiole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +isoxazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +oxazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of thiazole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +isothiazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1,2,3-oxadiazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1,2,4-oxadiazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1,2,5-oxadiazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1,3,4-oxadiazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,2,3,4-oxatriazole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1,2,3,5-oxatriazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 3h-1,2,3-dioxazole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,2,4-dioxazole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,3,2-dioxazole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1,3,4-dioxazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +5h-1,2,5-oxathiazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,3-oxathiole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of benzene rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +cyclohexane rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 2h-pyran rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 4h-pyran rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2h-pyran-2-one rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +4h-pyran-4-one rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1,2-dioxin rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,3-dioxin rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +pyridine rings count | 2.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of pyridazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +pyrimidine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of pyrazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +piperazine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,3,5-triazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1,2,4-triazine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,2,3-triazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +4h-1,2-oxazine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 2h-1,3-oxazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 6h-1,3-oxazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 6h-1,2-oxazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,4-oxazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2h-1,2-oxazine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +4h-1,4-oxazine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,2,5-oxathiazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,2,6-oxathiazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,2,4-oxadiazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,3,5-oxadiazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of morpholine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of azepine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +oxepin rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +thiepin rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +4h-1,2-diazepine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +indene rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2h-indene rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +benzofuran rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of isobenzofuran rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of benzo-b-thiophene rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of benzo-c-thiophene rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of indole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +3h-indole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1h-indole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +cyclopenta-b-pyridine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +indazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +benzisoxazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +benzoxazole rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 2,1-benzisoxazole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +naphthalene rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of octahydronaphthalene rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2h-1-benzopyran rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2h-1-benzopyran-2-one rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +4h-1-benzopyran-4-one rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1h-2-benzopyran-1-one rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 3h-2-benzopyran-1-one rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of quinoline rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +isoquinoline rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of cinnoline rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +quinazoline rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1,8-napthyhridine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1,7-napththyridine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +1,5-napththridine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1,6-napthyridine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2h-1,3-benzoxazine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2h-1,4-benzoxazine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 1h-2,3-benzoxazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 4h-3,1-benzoxazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +2h-1,2-benzoxazine rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 4h-1,3-benzoxazine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +anthracene rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of phenanthrene rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +phenalene rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +fluorene rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of carbazole rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +xanthene rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of acridine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +norpinane rings count | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of 7h-purine rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +number of steroid-ring-system rings | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain cyclopropane rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain spiropentane rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is cyclobutane ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain cyclopentane rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain furan rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is thiophene ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is pyrrole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 2h-pyrrole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 3h-pyrrole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain pyrazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 2h-imidazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,2,3-triazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,2,4-triazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,2-dithiole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,3-dithiole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain isoxazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain oxazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain thiazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is isothiazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,2,4-oxadiazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,2,3,5-oxatriazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,3,4-dioxazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,3-oxathiole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain benzene rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is cyclohexane ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 2h-pyran ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 4h-pyran ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 2h-pyran-2-one ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,2-dioxin rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,3-dioxin rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain pyridine rin | 1.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is pyridazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is pyrimidine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain pyrazine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is piperazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,3,5-triazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,2,4-triazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,2,3-triazine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 2h-1,3-oxazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 6h-1,3-oxazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,4-oxazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 2h-1,2-oxazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 4h-1,4-oxazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,2,5-oxathiazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,2,4-oxadiazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain morpholine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is azepine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is oxepin ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is thiepin ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is indene ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 2h-indene rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain benzofuran rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain isobenzofuran rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is benzo-b-thiophene ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is benzo-c-thiophene ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is indole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 3h-indole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1h-indole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is indazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is benzisoxazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is benzoxazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 2,1-benzisoxazole ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is naphthalene ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain octahydronaphthalene rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 2h-1-benzopyran ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 3h-2-benzopyran-1-one ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is quinoline ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is isoquinoline ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is cinnoline ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain quinazoline rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,8-napthyhridine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1,7-napththyridine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,5-napththridine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 1,6-napthyridine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 2h-1,3-benzoxazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 2h-1,4-benzoxazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 4h-3,1-benzoxazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is 2h-1,2-benzoxazine ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain anthracene rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain phenanthrene rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain phenalene rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain fluorene rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain carbazole rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain xanthene rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain acridine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain norpinane rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +does the molecule contain 7h-purine rin | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +is steroid-ring-system ring present | 0.0000 | Fc1cccnc1-c1nc(F)c(F)c(F)c1F +total number of single bonds | 19.0000 | CNC1=NC2CC2(C)O1 +double bonds count | 1.0000 | CNC1=NC2CC2(C)O1 +total number of triple bonds | 0.0000 | CNC1=NC2CC2(C)O1 +quadruple bonds count | 0.0000 | CNC1=NC2CC2(C)O1 +quintuple bonds count | 0.0000 | CNC1=NC2CC2(C)O1 +total number of hextuple bonds | 0.0000 | CNC1=NC2CC2(C)O1 +total number of one and a half bonds | 0.0000 | CNC1=NC2CC2(C)O1 +two and a half bonds count | 0.0000 | CNC1=NC2CC2(C)O1 +number of three and a half bonds | 0.0000 | CNC1=NC2CC2(C)O1 +four and a half bonds count | 0.0000 | CNC1=NC2CC2(C)O1 +total number of five and a half bonds | 0.0000 | CNC1=NC2CC2(C)O1 +aromatic bonds count | 0.0000 | CNC1=NC2CC2(C)O1 +total number of ionic bonds | 0.0000 | CNC1=NC2CC2(C)O1 +number of hydrogen bonds | 0.0000 | CNC1=NC2CC2(C)O1 +number of three-center bonds | 0.0000 | CNC1=NC2CC2(C)O1 +number of dative one-electron bonds | 0.0000 | CNC1=NC2CC2(C)O1 +total number of dative two-electron bonds | 0.0000 | CNC1=NC2CC2(C)O1 +number of zero-order bonds | 0.0000 | CNC1=NC2CC2(C)O1 +bonds count | 20.0000 | CNC1=NC2CC2(C)O1 +rotable bonds count | 2.0000 | CNC1=NC2CC2(C)O1 +total number of valence electrons | 50.0000 | CNC1=NC2CC2(C)O1 +molecular mass | 0.0347 | CNC1=NC2CC2(C)O1 +ratio of carbon atoms | 0.3158 | CNC1=NC2CC2(C)O1 +hydrogen atoms ratio | 0.5263 | CNC1=NC2CC2(C)O1 +nitrogen atoms ratio | 0.1053 | CNC1=NC2CC2(C)O1 +percent of oxygen atoms | 0.0526 | CNC1=NC2CC2(C)O1 +total number of carbon atoms | 6.0000 | CNC1=NC2CC2(C)O1 +hydrogen atoms count | 10.0000 | CNC1=NC2CC2(C)O1 +number of nitrogen atoms | 2.0000 | CNC1=NC2CC2(C)O1 +oxygen atoms count | 1.0000 | CNC1=NC2CC2(C)O1 +total number of atoms | 19.0000 | CNC1=NC2CC2(C)O1 +total number of hydrogen bond acceptors | 3.0000 | CNC1=NC2CC2(C)O1 +total number of hydrogen bond donors | 1.0000 | CNC1=NC2CC2(C)O1 +first PMI | 0.0007 | CNC1=NC2CC2(C)O1 +2nd principal moments ratio | 0.0006 | CNC1=NC2CC2(C)O1 +2nd principal moments ratio (PMI) | 0.0006 | CNC1=NC2CC2(C)O1 +asphericity of a molecule | 0.4404 | CNC1=NC2CC2(C)O1 +eccentricity | 0.9709 | CNC1=NC2CC2(C)O1 +first normalized principal moments ratio | 0.2393 | CNC1=NC2CC2(C)O1 +2nd normalized principal moments ratio | 0.8826 | CNC1=NC2CC2(C)O1 +RMS distance of the molecule's atoms from its center of mass | 2.0810 | CNC1=NC2CC2(C)O1 +closeness to a perfect sphere | 0.2415 | CNC1=NC2CC2(C)O1 +unique canonical carbon rankings | 6.0000 | CNC1=NC2CC2(C)O1 +unique canonical hydrogen rankings | 5.0000 | CNC1=NC2CC2(C)O1 +number of unique environments for nitrogen | 2.0000 | CNC1=NC2CC2(C)O1 +number of unique environments for oxygen | 1.0000 | CNC1=NC2CC2(C)O1 +number of unique environments for phosphorus | 0.0000 | CNC1=NC2CC2(C)O1 +unique canonical sulfur rankings | 0.0000 | CNC1=NC2CC2(C)O1 +unique canonical fluorine rankings | 0.0000 | CNC1=NC2CC2(C)O1 +number of unique environments for chlorine | 0.0000 | CNC1=NC2CC2(C)O1 +unique canonical bromine rankings | 0.0000 | CNC1=NC2CC2(C)O1 +number of unique environments for iodine | 0.0000 | CNC1=NC2CC2(C)O1 +number of carboxyl groups | 0.0000 | CNC1=NC2CC2(C)O1 +carbonyl group count | 0.0000 | CNC1=NC2CC2(C)O1 +number of ether groups | 1.0000 | CNC1=NC2CC2(C)O1 +alkanol group count | 0.0000 | CNC1=NC2CC2(C)O1 +number of thiol groups | 0.0000 | CNC1=NC2CC2(C)O1 +halogen group count | 0.0000 | CNC1=NC2CC2(C)O1 +amine group count | 1.0000 | CNC1=NC2CC2(C)O1 +number of amide groups | 0.0000 | CNC1=NC2CC2(C)O1 +number of ketone groups | 0.0000 | CNC1=NC2CC2(C)O1 +is carboxyl group present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain carbonyl group | 0.0000 | CNC1=NC2CC2(C)O1 +is ether group present | 1.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain alkanol group | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain thiol group | 0.0000 | CNC1=NC2CC2(C)O1 +is halogen group present | 0.0000 | CNC1=NC2CC2(C)O1 +is amine group present | 1.0000 | CNC1=NC2CC2(C)O1 +is amide group present | 0.0000 | CNC1=NC2CC2(C)O1 +is ketone group present | 0.0000 | CNC1=NC2CC2(C)O1 +number of cyclopropane rings | 1.0000 | CNC1=NC2CC2(C)O1 +spiropentane rings count | 0.0000 | CNC1=NC2CC2(C)O1 +cyclobutane rings count | 0.0000 | CNC1=NC2CC2(C)O1 +cyclopentane rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of furan rings | 0.0000 | CNC1=NC2CC2(C)O1 +thiophene rings count | 0.0000 | CNC1=NC2CC2(C)O1 +pyrrole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 2h-pyrrole rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 3h-pyrrole rings | 0.0000 | CNC1=NC2CC2(C)O1 +pyrazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +2h-imidazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,2,3-triazole rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,2,4-triazole rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,2-dithiole rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,3-dithiole rings | 0.0000 | CNC1=NC2CC2(C)O1 +3h-1,2-oxathiole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +isoxazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +oxazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of thiazole rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of isothiazole rings | 0.0000 | CNC1=NC2CC2(C)O1 +1,2,3-oxadiazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +1,2,4-oxadiazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +1,2,5-oxadiazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +1,3,4-oxadiazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +1,2,3,4-oxatriazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CNC1=NC2CC2(C)O1 +3h-1,2,3-dioxazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,2,4-dioxazole rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,3,2-dioxazole rings | 0.0000 | CNC1=NC2CC2(C)O1 +1,3,4-dioxazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CNC1=NC2CC2(C)O1 +1,3-oxathiole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +benzene rings count | 0.0000 | CNC1=NC2CC2(C)O1 +cyclohexane rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 2h-pyran rings | 0.0000 | CNC1=NC2CC2(C)O1 +4h-pyran rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 2h-pyran-2-one rings | 0.0000 | CNC1=NC2CC2(C)O1 +4h-pyran-4-one rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,2-dioxin rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,3-dioxin rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of pyridine rings | 0.0000 | CNC1=NC2CC2(C)O1 +pyridazine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of pyrimidine rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of pyrazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of piperazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,3,5-triazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,2,4-triazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,2,3-triazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 4h-1,2-oxazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 2h-1,3-oxazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 6h-1,3-oxazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +6h-1,2-oxazine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,4-oxazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +2h-1,2-oxazine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 4h-1,4-oxazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +1,2,5-oxathiazine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +1,2,6-oxathiazine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +1,2,4-oxadiazine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,3,5-oxadiazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +morpholine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +azepine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of oxepin rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of thiepin rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 4h-1,2-diazepine rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of indene rings | 0.0000 | CNC1=NC2CC2(C)O1 +2h-indene rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of benzofuran rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of isobenzofuran rings | 0.0000 | CNC1=NC2CC2(C)O1 +benzo-b-thiophene rings count | 0.0000 | CNC1=NC2CC2(C)O1 +benzo-c-thiophene rings count | 0.0000 | CNC1=NC2CC2(C)O1 +indole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 3h-indole rings | 0.0000 | CNC1=NC2CC2(C)O1 +1h-indole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of cyclopenta-b-pyridine rings | 0.0000 | CNC1=NC2CC2(C)O1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of indazole rings | 0.0000 | CNC1=NC2CC2(C)O1 +benzisoxazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of benzoxazole rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 2,1-benzisoxazole rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of naphthalene rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of octahydronaphthalene rings | 0.0000 | CNC1=NC2CC2(C)O1 +2h-1-benzopyran rings count | 0.0000 | CNC1=NC2CC2(C)O1 +2h-1-benzopyran-2-one rings count | 0.0000 | CNC1=NC2CC2(C)O1 +4h-1-benzopyran-4-one rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CNC1=NC2CC2(C)O1 +3h-2-benzopyran-1-one rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of quinoline rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of isoquinoline rings | 0.0000 | CNC1=NC2CC2(C)O1 +cinnoline rings count | 0.0000 | CNC1=NC2CC2(C)O1 +quinazoline rings count | 0.0000 | CNC1=NC2CC2(C)O1 +1,8-napthyhridine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,7-napththyridine rings | 0.0000 | CNC1=NC2CC2(C)O1 +1,5-napththridine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 1,6-napthyridine rings | 0.0000 | CNC1=NC2CC2(C)O1 +2h-1,3-benzoxazine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +1h-2,3-benzoxazine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CNC1=NC2CC2(C)O1 +2h-1,2-benzoxazine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +4h-1,3-benzoxazine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +anthracene rings count | 0.0000 | CNC1=NC2CC2(C)O1 +phenanthrene rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of phenalene rings | 0.0000 | CNC1=NC2CC2(C)O1 +fluorene rings count | 0.0000 | CNC1=NC2CC2(C)O1 +carbazole rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of xanthene rings | 0.0000 | CNC1=NC2CC2(C)O1 +acridine rings count | 0.0000 | CNC1=NC2CC2(C)O1 +number of norpinane rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of 7h-purine rings | 0.0000 | CNC1=NC2CC2(C)O1 +number of steroid-ring-system rings | 0.0000 | CNC1=NC2CC2(C)O1 +is cyclopropane ring present | 1.0000 | CNC1=NC2CC2(C)O1 +is spiropentane ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is cyclobutane ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain cyclopentane rin | 0.0000 | CNC1=NC2CC2(C)O1 +is furan ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is thiophene ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is pyrrole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 2h-pyrrole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 3h-pyrrole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain pyrazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 2h-imidazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,2,3-triazole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,2-dithiole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain isoxazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +is oxazole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is thiazole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is isothiazole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,2,4-oxadiazole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,3,2-dioxazole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain benzene rin | 0.0000 | CNC1=NC2CC2(C)O1 +is cyclohexane ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 2h-pyran ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 4h-pyran ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 4h-pyran-4-one ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,2-dioxin ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,3-dioxin ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is pyridine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain pyridazine rin | 0.0000 | CNC1=NC2CC2(C)O1 +is pyrimidine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain pyrazine rin | 0.0000 | CNC1=NC2CC2(C)O1 +is piperazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,3,5-triazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,2,4-triazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,2,3-triazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 4h-1,2-oxazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 2h-1,3-oxazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 6h-1,3-oxazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 6h-1,2-oxazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,2,5-oxathiazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,3,5-oxadiazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is morpholine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is azepine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain oxepin rin | 0.0000 | CNC1=NC2CC2(C)O1 +is thiepin ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 4h-1,2-diazepine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain indene rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 2h-indene rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain benzofuran rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain isobenzofuran rin | 0.0000 | CNC1=NC2CC2(C)O1 +is benzo-b-thiophene ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is benzo-c-thiophene ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain indole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 3h-indole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1h-indole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CNC1=NC2CC2(C)O1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is indazole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain benzisoxazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain benzoxazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 2,1-benzisoxazole ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain naphthalene rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CNC1=NC2CC2(C)O1 +is octahydronaphthalene ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is quinoline ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain isoquinoline rin | 0.0000 | CNC1=NC2CC2(C)O1 +is cinnoline ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain quinazoline rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 1,6-napthyridine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain anthracene rin | 0.0000 | CNC1=NC2CC2(C)O1 +is phenanthrene ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain phenalene rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain fluorene rin | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain carbazole rin | 0.0000 | CNC1=NC2CC2(C)O1 +is xanthene ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is acridine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +does the molecule contain norpinane rin | 0.0000 | CNC1=NC2CC2(C)O1 +is 7h-purine ring present | 0.0000 | CNC1=NC2CC2(C)O1 +is steroid-ring-system ring present | 0.0000 | CNC1=NC2CC2(C)O1 +number of single bonds | 20.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +total number of double bonds | 4.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +triple bonds count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +total number of quadruple bonds | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of quintuple bonds | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of hextuple bonds | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of one and a half bonds | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of two and a half bonds | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +three and a half bonds count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of four and a half bonds | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +five and a half bonds count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of aromatic bonds | 12.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of ionic bonds | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +total number of hydrogen bonds | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of three-center bonds | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of dative one-electron bonds | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +total number of dative two-electron bonds | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +zero-order bonds count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of bonds | 36.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of rotable bonds | 3.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of valence electrons | 102.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +mass of a molecule | 0.0779 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +carbon atoms ratio | 0.5294 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +hydrogen atoms ratio | 0.3824 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +nitrogen atoms ratio | 0.0294 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +ratio of oxygen atoms | 0.0588 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +carbon atoms count | 18.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of hydrogen atoms | 13.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of nitrogen atoms | 1.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +total number of oxygen atoms | 2.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +atoms count | 34.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +total number of hydrogen bond acceptors | 3.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +hydrogen bond donors count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +first principal moments ratio | 0.0017 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +second PMI | 0.0067 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +third PMI | 0.0068 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +the deviation of a surface or object from a perfect sphere | 0.8159 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +eccentricity of a molecule | 0.9983 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +first NPR | 0.0587 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +second normalized principal moments ratio | 0.9643 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +root-mean-square distance of the atoms from its center of mass | 4.5231 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +closeness to a perfect sphere | 0.0435 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +unique canonical carbon rankings | 14.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of unique environments for hydrogen | 9.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +unique canonical nitrogen rankings | 1.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +unique canonical oxygen rankings | 2.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +unique canonical phosphorus rankings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +unique canonical sulfur rankings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of unique environments for fluorine | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of unique environments for chlorine | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +unique canonical bromine rankings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +unique canonical iodine rankings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of carboxyl groups | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of CO groups | 1.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +ether group count | 1.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of alkanol groups | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of thiol groups | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of halogen groups | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +amine group count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +amide group count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of ketone groups | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain carboxyl group | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain carbonyl group | 1.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain ether group | 1.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is alkanol group present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain thiol group | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain halogen group | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain amine group | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is amide group present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is ketone group present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +cyclopropane rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +spiropentane rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +cyclobutane rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +cyclopentane rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +furan rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of thiophene rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of pyrrole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +2h-pyrrole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 3h-pyrrole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of pyrazole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +2h-imidazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2,3-triazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2,4-triazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2-dithiole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,3-dithiole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +3h-1,2-oxathiole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +isoxazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of oxazole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +thiazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +isothiazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2,3-oxadiazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2,4-oxadiazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2,5-oxadiazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,3,4-oxadiazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2,4-dioxazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 1,3-oxathiole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +benzene rings count | 2.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of cyclohexane rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +2h-pyran rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 4h-pyran rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +2h-pyran-2-one rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 4h-pyran-4-one rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 1,2-dioxin rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 1,3-dioxin rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +pyridine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of pyridazine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of pyrimidine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +pyrazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +piperazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,3,5-triazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 1,2,4-triazine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2,3-triazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +6h-1,3-oxazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,4-oxazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +4h-1,4-oxazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2,6-oxathiazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,3,5-oxadiazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +morpholine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +azepine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +oxepin rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +thiepin rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +4h-1,2-diazepine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +indene rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +2h-indene rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +benzofuran rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of isobenzofuran rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +benzo-b-thiophene rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of benzo-c-thiophene rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of indole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 3h-indole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1h-indole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of indazole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of benzisoxazole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +benzoxazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +2,1-benzisoxazole rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of naphthalene rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +octahydronaphthalene rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 2h-1-benzopyran rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +quinoline rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of isoquinoline rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +cinnoline rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +quinazoline rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,7-napththyridine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1,5-napththridine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 1,6-napthyridine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +anthracene rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of phenanthrene rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of phenalene rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of fluorene rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of carbazole rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +xanthene rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of acridine rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of norpinane rings | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +7h-purine rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +steroid-ring-system rings count | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain cyclopropane rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is spiropentane ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is cyclopentane ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain furan rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is thiophene ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain pyrrole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain pyrazole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,2,3-triazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,2,4-triazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,2-dithiole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is isoxazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is oxazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain thiazole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is isothiazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain benzene rin | 1.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 2h-pyran ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,2-dioxin ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,3-dioxin ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is pyridine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain pyridazine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain pyrimidine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain pyrazine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is piperazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,3,5-triazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,2,4-triazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is morpholine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is azepine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain oxepin rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain thiepin rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is indene ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 2h-indene ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain benzofuran rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is benzo-b-thiophene ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is benzo-c-thiophene ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain indole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 3h-indole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is indazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is benzisoxazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is benzoxazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain naphthalene rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is octahydronaphthalene ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain quinoline rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is isoquinoline ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain cinnoline rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is quinazoline ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,8-napthyhridine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,5-napththridine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 1,6-napthyridine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is anthracene ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain phenanthrene rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is phenalene ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is fluorene ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is carbazole ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain xanthene rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain acridine rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain norpinane rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +is 7h-purine ring present | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1 +number of single bonds | 19.0000 | CCC1OC(C)C1=NO +total number of double bonds | 1.0000 | CCC1OC(C)C1=NO +total number of triple bonds | 0.0000 | CCC1OC(C)C1=NO +number of quadruple bonds | 0.0000 | CCC1OC(C)C1=NO +number of quintuple bonds | 0.0000 | CCC1OC(C)C1=NO +hextuple bonds count | 0.0000 | CCC1OC(C)C1=NO +one and a half bonds count | 0.0000 | CCC1OC(C)C1=NO +number of two and a half bonds | 0.0000 | CCC1OC(C)C1=NO +number of three and a half bonds | 0.0000 | CCC1OC(C)C1=NO +total number of four and a half bonds | 0.0000 | CCC1OC(C)C1=NO +number of five and a half bonds | 0.0000 | CCC1OC(C)C1=NO +number of aromatic bonds | 0.0000 | CCC1OC(C)C1=NO +number of ionic bonds | 0.0000 | CCC1OC(C)C1=NO +number of hydrogen bonds | 0.0000 | CCC1OC(C)C1=NO +total number of three-center bonds | 0.0000 | CCC1OC(C)C1=NO +number of dative one-electron bonds | 0.0000 | CCC1OC(C)C1=NO +number of dative two-electron bonds | 0.0000 | CCC1OC(C)C1=NO +zero-order bonds count | 0.0000 | CCC1OC(C)C1=NO +number of bonds | 20.0000 | CCC1OC(C)C1=NO +rotable bonds count | 4.0000 | CCC1OC(C)C1=NO +number of valence electrons | 52.0000 | CCC1OC(C)C1=NO +molecular weight | 0.0356 | CCC1OC(C)C1=NO +percent of carbon atoms | 0.3000 | CCC1OC(C)C1=NO +percent of hydrogen atoms | 0.5500 | CCC1OC(C)C1=NO +percent of nitrogen atoms | 0.0500 | CCC1OC(C)C1=NO +ratio of oxygen atoms | 0.1000 | CCC1OC(C)C1=NO +total number of carbon atoms | 6.0000 | CCC1OC(C)C1=NO +number of hydrogen atoms | 11.0000 | CCC1OC(C)C1=NO +number of nitrogen atoms | 1.0000 | CCC1OC(C)C1=NO +number of oxygen atoms | 2.0000 | CCC1OC(C)C1=NO +atoms count | 20.0000 | CCC1OC(C)C1=NO +number of hydrogen bond acceptors | 3.0000 | CCC1OC(C)C1=NO +number of hydrogen bond donors | 1.0000 | CCC1OC(C)C1=NO +first PMI | 0.0015 | CCC1OC(C)C1=NO +2nd principal moments ratio | 0.0004 | CCC1OC(C)C1=NO +third principal moments ratio | 0.0007 | CCC1OC(C)C1=NO +asphericity of a molecule | 0.3016 | CCC1OC(C)C1=NO +eccentricity of a molecule | 0.8537 | CCC1OC(C)C1=NO +first NPR | 0.5207 | CCC1OC(C)C1=NO +second normalized principal moments ratio | 0.6244 | CCC1OC(C)C1=NO +RMS distance of the molecule's atoms from its center of mass | 2.1187 | CCC1OC(C)C1=NO +spherocity index of a molecule | 0.3197 | CCC1OC(C)C1=NO +unique canonical carbon rankings | 6.0000 | CCC1OC(C)C1=NO +unique canonical hydrogen rankings | 6.0000 | CCC1OC(C)C1=NO +number of unique environments for nitrogen | 1.0000 | CCC1OC(C)C1=NO +unique canonical oxygen rankings | 2.0000 | CCC1OC(C)C1=NO +unique canonical phosphorus rankings | 0.0000 | CCC1OC(C)C1=NO +number of unique environments for sulfur | 0.0000 | CCC1OC(C)C1=NO +number of unique environments for fluorine | 0.0000 | CCC1OC(C)C1=NO +number of unique environments for chlorine | 0.0000 | CCC1OC(C)C1=NO +unique canonical bromine rankings | 0.0000 | CCC1OC(C)C1=NO +number of unique environments for iodine | 0.0000 | CCC1OC(C)C1=NO +carboxyl group count | 0.0000 | CCC1OC(C)C1=NO +carbonyl group count | 0.0000 | CCC1OC(C)C1=NO +number of C4H10O groups | 1.0000 | CCC1OC(C)C1=NO +alkanol group count | 0.0000 | CCC1OC(C)C1=NO +thiol group count | 0.0000 | CCC1OC(C)C1=NO +halogen group count | 0.0000 | CCC1OC(C)C1=NO +amine group count | 0.0000 | CCC1OC(C)C1=NO +number of amide groups | 0.0000 | CCC1OC(C)C1=NO +ketone group count | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain carboxyl group | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain carbonyl group | 0.0000 | CCC1OC(C)C1=NO +is ether group present | 1.0000 | CCC1OC(C)C1=NO +is alkanol group present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain thiol group | 0.0000 | CCC1OC(C)C1=NO +is halogen group present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain amine group | 0.0000 | CCC1OC(C)C1=NO +is amide group present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain ketone group | 0.0000 | CCC1OC(C)C1=NO +cyclopropane rings count | 0.0000 | CCC1OC(C)C1=NO +spiropentane rings count | 0.0000 | CCC1OC(C)C1=NO +cyclobutane rings count | 0.0000 | CCC1OC(C)C1=NO +cyclopentane rings count | 0.0000 | CCC1OC(C)C1=NO +number of furan rings | 0.0000 | CCC1OC(C)C1=NO +thiophene rings count | 0.0000 | CCC1OC(C)C1=NO +number of pyrrole rings | 0.0000 | CCC1OC(C)C1=NO +2h-pyrrole rings count | 0.0000 | CCC1OC(C)C1=NO +number of 3h-pyrrole rings | 0.0000 | CCC1OC(C)C1=NO +pyrazole rings count | 0.0000 | CCC1OC(C)C1=NO +2h-imidazole rings count | 0.0000 | CCC1OC(C)C1=NO +1,2,3-triazole rings count | 0.0000 | CCC1OC(C)C1=NO +number of 1,2,4-triazole rings | 0.0000 | CCC1OC(C)C1=NO +number of 1,2-dithiole rings | 0.0000 | CCC1OC(C)C1=NO +number of 1,3-dithiole rings | 0.0000 | CCC1OC(C)C1=NO +3h-1,2-oxathiole rings count | 0.0000 | CCC1OC(C)C1=NO +isoxazole rings count | 0.0000 | CCC1OC(C)C1=NO +number of oxazole rings | 0.0000 | CCC1OC(C)C1=NO +number of thiazole rings | 0.0000 | CCC1OC(C)C1=NO +number of isothiazole rings | 0.0000 | CCC1OC(C)C1=NO +1,2,3-oxadiazole rings count | 0.0000 | CCC1OC(C)C1=NO +1,2,4-oxadiazole rings count | 0.0000 | CCC1OC(C)C1=NO +number of 1,2,5-oxadiazole rings | 0.0000 | CCC1OC(C)C1=NO +1,3,4-oxadiazole rings count | 0.0000 | CCC1OC(C)C1=NO +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCC1OC(C)C1=NO +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCC1OC(C)C1=NO +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCC1OC(C)C1=NO +1,2,4-dioxazole rings count | 0.0000 | CCC1OC(C)C1=NO +number of 1,3,2-dioxazole rings | 0.0000 | CCC1OC(C)C1=NO +1,3,4-dioxazole rings count | 0.0000 | CCC1OC(C)C1=NO +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCC1OC(C)C1=NO +1,3-oxathiole rings count | 0.0000 | CCC1OC(C)C1=NO +number of benzene rings | 0.0000 | CCC1OC(C)C1=NO +cyclohexane rings count | 0.0000 | CCC1OC(C)C1=NO +number of 2h-pyran rings | 0.0000 | CCC1OC(C)C1=NO +4h-pyran rings count | 0.0000 | CCC1OC(C)C1=NO +2h-pyran-2-one rings count | 0.0000 | CCC1OC(C)C1=NO +4h-pyran-4-one rings count | 0.0000 | CCC1OC(C)C1=NO +1,2-dioxin rings count | 0.0000 | CCC1OC(C)C1=NO +number of 1,3-dioxin rings | 0.0000 | CCC1OC(C)C1=NO +number of pyridine rings | 0.0000 | CCC1OC(C)C1=NO +pyridazine rings count | 0.0000 | CCC1OC(C)C1=NO +number of pyrimidine rings | 0.0000 | CCC1OC(C)C1=NO +number of pyrazine rings | 0.0000 | CCC1OC(C)C1=NO +piperazine rings count | 0.0000 | CCC1OC(C)C1=NO +1,3,5-triazine rings count | 0.0000 | CCC1OC(C)C1=NO +1,2,4-triazine rings count | 0.0000 | CCC1OC(C)C1=NO +number of 1,2,3-triazine rings | 0.0000 | CCC1OC(C)C1=NO +number of 4h-1,2-oxazine rings | 0.0000 | CCC1OC(C)C1=NO +2h-1,3-oxazine rings count | 0.0000 | CCC1OC(C)C1=NO +6h-1,3-oxazine rings count | 0.0000 | CCC1OC(C)C1=NO +6h-1,2-oxazine rings count | 0.0000 | CCC1OC(C)C1=NO +number of 1,4-oxazine rings | 0.0000 | CCC1OC(C)C1=NO +number of 2h-1,2-oxazine rings | 0.0000 | CCC1OC(C)C1=NO +4h-1,4-oxazine rings count | 0.0000 | CCC1OC(C)C1=NO +1,2,5-oxathiazine rings count | 0.0000 | CCC1OC(C)C1=NO +1,2,6-oxathiazine rings count | 0.0000 | CCC1OC(C)C1=NO +number of 1,2,4-oxadiazine rings | 0.0000 | CCC1OC(C)C1=NO +number of 1,3,5-oxadiazine rings | 0.0000 | CCC1OC(C)C1=NO +number of morpholine rings | 0.0000 | CCC1OC(C)C1=NO +azepine rings count | 0.0000 | CCC1OC(C)C1=NO +oxepin rings count | 0.0000 | CCC1OC(C)C1=NO +number of thiepin rings | 0.0000 | CCC1OC(C)C1=NO +number of 4h-1,2-diazepine rings | 0.0000 | CCC1OC(C)C1=NO +indene rings count | 0.0000 | CCC1OC(C)C1=NO +number of 2h-indene rings | 0.0000 | CCC1OC(C)C1=NO +benzofuran rings count | 0.0000 | CCC1OC(C)C1=NO +isobenzofuran rings count | 0.0000 | CCC1OC(C)C1=NO +benzo-b-thiophene rings count | 0.0000 | CCC1OC(C)C1=NO +benzo-c-thiophene rings count | 0.0000 | CCC1OC(C)C1=NO +indole rings count | 0.0000 | CCC1OC(C)C1=NO +number of 3h-indole rings | 0.0000 | CCC1OC(C)C1=NO +1h-indole rings count | 0.0000 | CCC1OC(C)C1=NO +number of cyclopenta-b-pyridine rings | 0.0000 | CCC1OC(C)C1=NO +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCC1OC(C)C1=NO +number of indazole rings | 0.0000 | CCC1OC(C)C1=NO +benzisoxazole rings count | 0.0000 | CCC1OC(C)C1=NO +benzoxazole rings count | 0.0000 | CCC1OC(C)C1=NO +2,1-benzisoxazole rings count | 0.0000 | CCC1OC(C)C1=NO +naphthalene rings count | 0.0000 | CCC1OC(C)C1=NO +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCC1OC(C)C1=NO +number of octahydronaphthalene rings | 0.0000 | CCC1OC(C)C1=NO +2h-1-benzopyran rings count | 0.0000 | CCC1OC(C)C1=NO +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCC1OC(C)C1=NO +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCC1OC(C)C1=NO +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCC1OC(C)C1=NO +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCC1OC(C)C1=NO +quinoline rings count | 0.0000 | CCC1OC(C)C1=NO +isoquinoline rings count | 0.0000 | CCC1OC(C)C1=NO +cinnoline rings count | 0.0000 | CCC1OC(C)C1=NO +quinazoline rings count | 0.0000 | CCC1OC(C)C1=NO +1,8-napthyhridine rings count | 0.0000 | CCC1OC(C)C1=NO +number of 1,7-napththyridine rings | 0.0000 | CCC1OC(C)C1=NO +1,5-napththridine rings count | 0.0000 | CCC1OC(C)C1=NO +number of 1,6-napthyridine rings | 0.0000 | CCC1OC(C)C1=NO +number of 2h-1,3-benzoxazine rings | 0.0000 | CCC1OC(C)C1=NO +number of 2h-1,4-benzoxazine rings | 0.0000 | CCC1OC(C)C1=NO +number of 1h-2,3-benzoxazine rings | 0.0000 | CCC1OC(C)C1=NO +number of 4h-3,1-benzoxazine rings | 0.0000 | CCC1OC(C)C1=NO +2h-1,2-benzoxazine rings count | 0.0000 | CCC1OC(C)C1=NO +4h-1,3-benzoxazine rings count | 0.0000 | CCC1OC(C)C1=NO +number of anthracene rings | 0.0000 | CCC1OC(C)C1=NO +phenanthrene rings count | 0.0000 | CCC1OC(C)C1=NO +number of phenalene rings | 0.0000 | CCC1OC(C)C1=NO +number of fluorene rings | 0.0000 | CCC1OC(C)C1=NO +number of carbazole rings | 0.0000 | CCC1OC(C)C1=NO +xanthene rings count | 0.0000 | CCC1OC(C)C1=NO +acridine rings count | 0.0000 | CCC1OC(C)C1=NO +norpinane rings count | 0.0000 | CCC1OC(C)C1=NO +7h-purine rings count | 0.0000 | CCC1OC(C)C1=NO +number of steroid-ring-system rings | 0.0000 | CCC1OC(C)C1=NO +is cyclopropane ring present | 0.0000 | CCC1OC(C)C1=NO +is spiropentane ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain cyclobutane rin | 0.0000 | CCC1OC(C)C1=NO +is cyclopentane ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain furan rin | 0.0000 | CCC1OC(C)C1=NO +is thiophene ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain pyrrole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 2h-pyrrole rin | 0.0000 | CCC1OC(C)C1=NO +is 3h-pyrrole ring present | 0.0000 | CCC1OC(C)C1=NO +is pyrazole ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 2h-imidazole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCC1OC(C)C1=NO +is 1,2,4-triazole ring present | 0.0000 | CCC1OC(C)C1=NO +is 1,2-dithiole ring present | 0.0000 | CCC1OC(C)C1=NO +is 1,3-dithiole ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCC1OC(C)C1=NO +is isoxazole ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain oxazole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain thiazole rin | 0.0000 | CCC1OC(C)C1=NO +is isothiazole ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCC1OC(C)C1=NO +is 1,2,4-oxadiazole ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCC1OC(C)C1=NO +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCC1OC(C)C1=NO +is 1,3,4-dioxazole ring present | 0.0000 | CCC1OC(C)C1=NO +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCC1OC(C)C1=NO +is 1,3-oxathiole ring present | 0.0000 | CCC1OC(C)C1=NO +is benzene ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain cyclohexane rin | 0.0000 | CCC1OC(C)C1=NO +is 2h-pyran ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 4h-pyran rin | 0.0000 | CCC1OC(C)C1=NO +is 2h-pyran-2-one ring present | 0.0000 | CCC1OC(C)C1=NO +is 4h-pyran-4-one ring present | 0.0000 | CCC1OC(C)C1=NO +is 1,2-dioxin ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,3-dioxin rin | 0.0000 | CCC1OC(C)C1=NO +is pyridine ring present | 0.0000 | CCC1OC(C)C1=NO +is pyridazine ring present | 0.0000 | CCC1OC(C)C1=NO +is pyrimidine ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain pyrazine rin | 0.0000 | CCC1OC(C)C1=NO +is piperazine ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCC1OC(C)C1=NO +is 1,2,4-triazine ring present | 0.0000 | CCC1OC(C)C1=NO +is 1,2,3-triazine ring present | 0.0000 | CCC1OC(C)C1=NO +is 4h-1,2-oxazine ring present | 0.0000 | CCC1OC(C)C1=NO +is 2h-1,3-oxazine ring present | 0.0000 | CCC1OC(C)C1=NO +is 6h-1,3-oxazine ring present | 0.0000 | CCC1OC(C)C1=NO +is 6h-1,2-oxazine ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,4-oxazine rin | 0.0000 | CCC1OC(C)C1=NO +is 2h-1,2-oxazine ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCC1OC(C)C1=NO +is 1,2,5-oxathiazine ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCC1OC(C)C1=NO +is 1,3,5-oxadiazine ring present | 0.0000 | CCC1OC(C)C1=NO +is morpholine ring present | 0.0000 | CCC1OC(C)C1=NO +is azepine ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain oxepin rin | 0.0000 | CCC1OC(C)C1=NO +is thiepin ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCC1OC(C)C1=NO +is indene ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 2h-indene rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain benzofuran rin | 0.0000 | CCC1OC(C)C1=NO +is isobenzofuran ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCC1OC(C)C1=NO +is indole ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 3h-indole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1h-indole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCC1OC(C)C1=NO +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain indazole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain benzisoxazole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain benzoxazole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain naphthalene rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCC1OC(C)C1=NO +is octahydronaphthalene ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCC1OC(C)C1=NO +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain quinoline rin | 0.0000 | CCC1OC(C)C1=NO +is isoquinoline ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain cinnoline rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain quinazoline rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCC1OC(C)C1=NO +is 1,7-napththyridine ring present | 0.0000 | CCC1OC(C)C1=NO +is 1,5-napththridine ring present | 0.0000 | CCC1OC(C)C1=NO +is 1,6-napthyridine ring present | 0.0000 | CCC1OC(C)C1=NO +is 2h-1,3-benzoxazine ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCC1OC(C)C1=NO +is 4h-3,1-benzoxazine ring present | 0.0000 | CCC1OC(C)C1=NO +is 2h-1,2-benzoxazine ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCC1OC(C)C1=NO +is anthracene ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain phenanthrene rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain phenalene rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain fluorene rin | 0.0000 | CCC1OC(C)C1=NO +is carbazole ring present | 0.0000 | CCC1OC(C)C1=NO +is xanthene ring present | 0.0000 | CCC1OC(C)C1=NO +is acridine ring present | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain norpinane rin | 0.0000 | CCC1OC(C)C1=NO +does the molecule contain 7h-purine rin | 0.0000 | CCC1OC(C)C1=NO +is steroid-ring-system ring present | 0.0000 | CCC1OC(C)C1=NO +number of single bonds | 25.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +total number of double bonds | 2.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +triple bonds count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +quadruple bonds count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of quintuple bonds | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +total number of hextuple bonds | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of one and a half bonds | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of two and a half bonds | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +total number of three and a half bonds | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +four and a half bonds count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +five and a half bonds count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +aromatic bonds count | 10.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +ionic bonds count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +total number of hydrogen bonds | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +total number of three-center bonds | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +dative one-electron bonds count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of dative two-electron bonds | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +total number of zero-order bonds | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +bonds count | 37.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of rotable bonds | 7.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of valence electrons | 106.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +mass of a molecule | 0.0781 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +ratio of carbon atoms | 0.3889 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +ratio of hydrogen atoms | 0.4444 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +nitrogen atoms ratio | 0.0556 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +percent of oxygen atoms | 0.1111 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +carbon atoms count | 14.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +hydrogen atoms count | 16.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +nitrogen atoms count | 2.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +total number of oxygen atoms | 4.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +total number of atoms | 36.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +total number of hydrogen bond acceptors | 4.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of hydrogen bond donors | 2.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1st principal moments ratio | 0.0048 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +2nd principal moments ratio | 0.0052 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +2nd principal moments ratio (PMI) | 0.0059 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +the deviation of a surface or object from a perfect sphere | 0.2632 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +eccentricity of a molecule | 0.9823 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1st normalized principal moments ratio | 0.1875 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +2nd normalized principal moments ratio | 0.8774 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +radius of gyration of a molecule | 4.2347 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +spherocity index | 0.1487 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +unique canonical carbon rankings | 7.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of unique environments for hydrogen | 6.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of unique environments for nitrogen | 1.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of unique environments for oxygen | 2.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +unique canonical phosphorus rankings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +unique canonical sulfur rankings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +unique canonical fluorine rankings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of unique environments for chlorine | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +unique canonical bromine rankings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +unique canonical iodine rankings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of CHO2 groups | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of carbonyl groups | 2.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of C4H10O groups | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +alkanol group count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of HSR groups | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +halogen group count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +amine group count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of amide groups | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +ketone group count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is carboxyl group present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain carbonyl group | 1.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain ether group | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain alkanol group | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain thiol group | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain halogen group | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain amine group | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is amide group present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is ketone group present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +cyclopropane rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +spiropentane rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +cyclobutane rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of cyclopentane rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +furan rings count | 2.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +thiophene rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +pyrrole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 2h-pyrrole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +3h-pyrrole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +pyrazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +2h-imidazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,2,3-triazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,2,4-triazole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,2-dithiole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,3-dithiole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of isoxazole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +oxazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +thiazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +isothiazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,2,4-dioxazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,3,2-dioxazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,3-oxathiole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +benzene rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of cyclohexane rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +2h-pyran rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 4h-pyran rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +2h-pyran-2-one rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,2-dioxin rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,3-dioxin rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of pyridine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +pyridazine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of pyrimidine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of pyrazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of piperazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,3,5-triazine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,2,4-triazine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,2,3-triazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +4h-1,2-oxazine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +6h-1,3-oxazine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,4-oxazine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of morpholine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of azepine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +oxepin rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +thiepin rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +4h-1,2-diazepine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +indene rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 2h-indene rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of benzofuran rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of isobenzofuran rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of benzo-b-thiophene rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of benzo-c-thiophene rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +indole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 3h-indole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1h-indole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of indazole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of benzisoxazole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of benzoxazole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +2,1-benzisoxazole rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +naphthalene rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +octahydronaphthalene rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +2h-1-benzopyran rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of quinoline rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of isoquinoline rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +cinnoline rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of quinazoline rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +1,8-napthyhridine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,7-napththyridine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,5-napththridine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1,6-napthyridine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +anthracene rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +phenanthrene rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +phenalene rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of fluorene rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of carbazole rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +xanthene rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of acridine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +norpinane rings count | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of 7h-purine rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +number of steroid-ring-system rings | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is spiropentane ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain furan rin | 1.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain thiophene rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain pyrrole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is pyrazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 2h-imidazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is isoxazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain oxazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is thiazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain isothiazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1,3-oxathiole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is benzene ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is cyclohexane ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1,2-dioxin ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain pyridine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain pyridazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is pyrimidine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain pyrazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is piperazine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is morpholine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is azepine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is oxepin ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain thiepin rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain indene rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is benzofuran ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is isobenzofuran ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is benzo-c-thiophene ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain indole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1h-indole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is indazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is benzisoxazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain benzoxazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is naphthalene ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 2h-1-benzopyran ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is quinoline ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is isoquinoline ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain cinnoline rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is quinazoline ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1,7-napththyridine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 1,6-napthyridine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain anthracene rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is phenalene ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is fluorene ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is carbazole ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is xanthene ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain acridine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain norpinane rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +is steroid-ring-system ring present | 0.0000 | O=C(NCCCCNC(=O)c1ccco1)c1ccco1 +total number of single bonds | 17.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +total number of double bonds | 3.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +total number of triple bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of quadruple bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of quintuple bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +total number of hextuple bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of one and a half bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +two and a half bonds count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +three and a half bonds count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of four and a half bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of five and a half bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +aromatic bonds count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +ionic bonds count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +total number of hydrogen bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of three-center bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of dative one-electron bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +total number of dative two-electron bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +total number of zero-order bonds | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of bonds | 20.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of rotable bonds | 6.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +total number of valence electrons | 74.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +molecular weight | 0.0538 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +percent of carbon atoms | 0.2857 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +ratio of hydrogen atoms | 0.3810 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +percent of nitrogen atoms | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +ratio of oxygen atoms | 0.3333 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +carbon atoms count | 6.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +total number of hydrogen atoms | 8.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +nitrogen atoms count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of oxygen atoms | 7.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +atoms count | 21.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +total number of hydrogen bond acceptors | 7.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +hydrogen bond donors count | 4.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +first PMI | 0.0025 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +second principal moments ratio (PMI) | 0.0011 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +third principal moments ratio | 0.0014 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +the deviation of a surface or object from a perfect sphere | 0.3346 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +eccentricity of a molecule | 0.9084 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +first NPR | 0.4182 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +second normalized principal moments ratio | 0.8149 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +radius of gyration of a molecule | 2.5307 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +closeness to a perfect sphere | 0.3478 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of unique environments for carbon | 6.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +unique canonical hydrogen rankings | 7.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of unique environments for nitrogen | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of unique environments for oxygen | 7.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +unique canonical phosphorus rankings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +unique canonical sulfur rankings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of unique environments for fluorine | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of unique environments for chlorine | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +unique canonical bromine rankings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +unique canonical iodine rankings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +carboxyl group count | 3.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of CO groups | 3.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of C4H10O groups | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +alkanol group count | 4.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of thiol groups | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +halogen group count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of amine groups | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +amide group count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +ketone group count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is carboxyl group present | 1.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is carbonyl group present | 1.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is ether group present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain alkanol group | 1.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain thiol group | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is halogen group present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain amine group | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is amide group present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is ketone group present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +cyclopropane rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of spiropentane rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +cyclobutane rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +cyclopentane rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of furan rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +thiophene rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +pyrrole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 2h-pyrrole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +3h-pyrrole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +pyrazole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 2h-imidazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,2,3-triazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,2,4-triazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,2-dithiole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,3-dithiole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of isoxazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +oxazole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +thiazole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of isothiazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,3,4-oxadiazole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,2,4-dioxazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,3,2-dioxazole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,3,4-dioxazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,3-oxathiole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +benzene rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +cyclohexane rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +2h-pyran rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 4h-pyran rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 2h-pyran-2-one rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 4h-pyran-4-one rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,2-dioxin rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,3-dioxin rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +pyridine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of pyridazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of pyrimidine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of pyrazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +piperazine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,3,5-triazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,2,4-triazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,2,3-triazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 4h-1,2-oxazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +2h-1,3-oxazine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 6h-1,3-oxazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 6h-1,2-oxazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,4-oxazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 2h-1,2-oxazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +4h-1,4-oxazine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,2,4-oxadiazine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,3,5-oxadiazine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of morpholine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of azepine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +oxepin rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +thiepin rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 4h-1,2-diazepine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +indene rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +2h-indene rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +benzofuran rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +isobenzofuran rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of benzo-b-thiophene rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of benzo-c-thiophene rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of indole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +3h-indole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1h-indole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +cyclopenta-b-pyridine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +indazole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +benzisoxazole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +benzoxazole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +2,1-benzisoxazole rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +naphthalene rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of octahydronaphthalene rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +2h-1-benzopyran rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of quinoline rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of isoquinoline rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +cinnoline rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of quinazoline rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 1,8-napthyhridine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,7-napththyridine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,5-napththridine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1,6-napthyridine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +2h-1,3-benzoxazine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +2h-1,4-benzoxazine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +1h-2,3-benzoxazine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +4h-3,1-benzoxazine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +2h-1,2-benzoxazine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of anthracene rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +phenanthrene rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +phenalene rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +fluorene rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of carbazole rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +xanthene rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +acridine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of norpinane rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +7h-purine rings count | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +number of steroid-ring-system rings | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is cyclopropane ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is spiropentane ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is cyclobutane ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is cyclopentane ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is furan ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain thiophene rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is pyrrole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 2h-pyrrole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is pyrazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 2h-imidazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,2,4-triazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain isoxazole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is oxazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is thiazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is isothiazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,3-oxathiole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is benzene ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is cyclohexane ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 2h-pyran rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 4h-pyran rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 2h-pyran-2-one ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 4h-pyran-4-one ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is pyridine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is pyridazine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain pyrimidine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain pyrazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain piperazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,3,5-triazine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 2h-1,3-oxazine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 6h-1,3-oxazine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 6h-1,2-oxazine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,4-oxazine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 4h-1,4-oxazine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain morpholine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is azepine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain oxepin rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is thiepin ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is indene ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 2h-indene rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain benzofuran rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain isobenzofuran rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is indole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 3h-indole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1h-indole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain indazole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain benzisoxazole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain benzoxazole rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 2,1-benzisoxazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain naphthalene rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is octahydronaphthalene ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain quinoline rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain isoquinoline rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain cinnoline rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is quinazoline ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 1,6-napthyridine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain anthracene rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is phenanthrene ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is phenalene ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain fluorene rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is carbazole ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is xanthene ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain acridine rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +does the molecule contain norpinane rin | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is 7h-purine ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +is steroid-ring-system ring present | 0.0000 | O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O +single bonds count | 36.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +total number of double bonds | 3.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of triple bonds | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +quadruple bonds count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +quintuple bonds count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +hextuple bonds count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +one and a half bonds count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of two and a half bonds | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of three and a half bonds | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of four and a half bonds | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of five and a half bonds | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +aromatic bonds count | 11.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +ionic bonds count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of hydrogen bonds | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of three-center bonds | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of dative one-electron bonds | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of dative two-electron bonds | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +zero-order bonds count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +total number of bonds | 50.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of rotable bonds | 9.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of valence electrons | 152.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +molecular weight | 0.1268 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +ratio of carbon atoms | 0.3333 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +percent of hydrogen atoms | 0.4167 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +ratio of nitrogen atoms | 0.0833 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +ratio of oxygen atoms | 0.1042 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of carbon atoms | 16.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of hydrogen atoms | 20.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +total number of nitrogen atoms | 4.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +oxygen atoms count | 5.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of atoms | 48.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +hydrogen bond acceptors count | 9.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +total number of hydrogen bond donors | 1.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +first PMI | 0.0132 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +2nd principal moments ratio | 0.0059 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +third principal moments ratio | 0.0078 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +the deviation of a surface or object from a perfect sphere | 0.3222 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +eccentricity | 0.9198 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1st normalized principal moments ratio | 0.3924 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +second normalized principal moments ratio | 0.7486 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +root-mean-square distance of the atoms from its center of mass | 3.9065 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +spherocity index | 0.2166 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +unique canonical carbon rankings | 14.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +unique canonical hydrogen rankings | 9.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +unique canonical nitrogen rankings | 4.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +unique canonical oxygen rankings | 4.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +unique canonical phosphorus rankings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of unique environments for sulfur | 3.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +unique canonical fluorine rankings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +unique canonical chlorine rankings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +unique canonical bromine rankings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +unique canonical iodine rankings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of carboxyl groups | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of CO groups | 1.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +ether group count | 2.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of alkanol groups | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of thiol groups | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of halogen groups | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of amine groups | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +amide group count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of ketone groups | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain carboxyl group | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain carbonyl group | 1.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain ether group | 1.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain alkanol group | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is thiol group present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is halogen group present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is amine group present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain amide group | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is ketone group present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +cyclopropane rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +spiropentane rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +cyclobutane rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of cyclopentane rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of furan rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of thiophene rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +pyrrole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 2h-pyrrole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +3h-pyrrole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +pyrazole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 2h-imidazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,2,3-triazole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,2,4-triazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,2-dithiole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,3-dithiole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +3h-1,2-oxathiole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +isoxazole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of oxazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +thiazole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +isothiazole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,2,3-oxadiazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,2,4-oxadiazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,2,5-oxadiazole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,3,4-oxadiazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,2,4-dioxazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,3,2-dioxazole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,3,4-dioxazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,3-oxathiole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of benzene rings | 1.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +cyclohexane rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 2h-pyran rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 4h-pyran rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +2h-pyran-2-one rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 4h-pyran-4-one rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,2-dioxin rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,3-dioxin rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +pyridine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +pyridazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +pyrimidine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +pyrazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of piperazine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,3,5-triazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,2,4-triazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,2,3-triazine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +4h-1,2-oxazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +2h-1,3-oxazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 6h-1,3-oxazine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +6h-1,2-oxazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,4-oxazine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 2h-1,2-oxazine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 4h-1,4-oxazine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,2,5-oxathiazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,2,6-oxathiazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,2,4-oxadiazine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,3,5-oxadiazine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of morpholine rings | 1.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of azepine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +oxepin rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +thiepin rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 4h-1,2-diazepine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +indene rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +2h-indene rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +benzofuran rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of isobenzofuran rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of benzo-b-thiophene rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of benzo-c-thiophene rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +indole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 3h-indole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1h-indole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +cyclopenta-b-pyridine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of indazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of benzisoxazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +benzoxazole rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 2,1-benzisoxazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +naphthalene rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of octahydronaphthalene rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 2h-1-benzopyran rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +2h-1-benzopyran-2-one rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +4h-1-benzopyran-4-one rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1h-2-benzopyran-1-one rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +quinoline rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of isoquinoline rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +cinnoline rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +quinazoline rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,8-napthyhridine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1,7-napththyridine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,5-napththridine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 1,6-napthyridine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +2h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +2h-1,4-benzoxazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +1h-2,3-benzoxazine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of anthracene rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of phenanthrene rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +phenalene rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of fluorene rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of carbazole rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of xanthene rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +acridine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +number of norpinane rings | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +7h-purine rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +steroid-ring-system rings count | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain cyclopropane rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain spiropentane rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain cyclobutane rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is cyclopentane ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain furan rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is thiophene ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain pyrrole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 2h-pyrrole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 3h-pyrrole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain pyrazole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 2h-imidazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,2,3-triazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,3-dithiole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is isoxazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is oxazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain thiazole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain isothiazole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,2,3-oxadiazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,2,4-oxadiazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,2,5-oxadiazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,2,4-dioxazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,3,2-dioxazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is benzene ring present | 1.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain cyclohexane rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 2h-pyran rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 4h-pyran rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 2h-pyran-2-one ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 4h-pyran-4-one ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,3-dioxin ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is pyridine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain pyridazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain pyrimidine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is pyrazine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain piperazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,3,5-triazine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,2,3-triazine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 4h-1,2-oxazine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 6h-1,3-oxazine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,4-oxazine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 2h-1,2-oxazine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,2,5-oxathiazine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,2,6-oxathiazine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is morpholine ring present | 1.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is azepine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is oxepin ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain thiepin rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is indene ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 2h-indene ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain benzofuran rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain isobenzofuran rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is benzo-b-thiophene ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is indole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 3h-indole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1h-indole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is cyclopenta-b-pyridine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is indazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is benzisoxazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is benzoxazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is naphthalene ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is quinoline ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain isoquinoline rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is cinnoline ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is quinazoline ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,8-napthyhridine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,7-napththyridine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1,5-napththridine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is anthracene ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is phenanthrene ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is phenalene ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain fluorene rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is carbazole ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +does the molecule contain xanthene rin | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is acridine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is norpinane ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is 7h-purine ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +is steroid-ring-system ring present | 0.0000 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1 +single bonds count | 38.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +double bonds count | 1.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +triple bonds count | 1.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +quadruple bonds count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +quintuple bonds count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of hextuple bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of one and a half bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of two and a half bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of three and a half bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of four and a half bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of five and a half bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of aromatic bonds | 6.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of ionic bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of hydrogen bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of three-center bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of dative one-electron bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of dative two-electron bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of zero-order bonds | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of bonds | 46.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of rotable bonds | 6.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of valence electrons | 130.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +molecular weight | 0.1001 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +percent of carbon atoms | 0.3636 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +ratio of hydrogen atoms | 0.4545 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +ratio of nitrogen atoms | 0.0455 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +ratio of oxygen atoms | 0.1136 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +carbon atoms count | 16.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +hydrogen atoms count | 20.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of nitrogen atoms | 2.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of oxygen atoms | 5.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of atoms | 44.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of hydrogen bond acceptors | 8.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +total number of hydrogen bond donors | 4.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1st principal moments ratio | 0.0087 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +second PMI | 0.0039 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +2nd principal moments ratio (PMI) | 0.0051 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +asphericity of a molecule | 0.2099 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +eccentricity of a molecule | 0.9191 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +first normalized principal moments ratio | 0.3940 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +second NPR | 0.7553 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +radius of gyration of a molecule | 3.5625 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +spherocity index | 0.2667 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of unique environments for carbon | 16.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +unique canonical hydrogen rankings | 15.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of unique environments for nitrogen | 2.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of unique environments for oxygen | 5.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of unique environments for phosphorus | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +unique canonical sulfur rankings | 1.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +unique canonical fluorine rankings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +unique canonical chlorine rankings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +unique canonical bromine rankings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +unique canonical iodine rankings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of carboxyl groups | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of CO groups | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +ether group count | 1.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +alkanol group count | 4.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of HSR groups | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of halogen groups | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +amine group count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +amide group count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +ketone group count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is carboxyl group present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain carbonyl group | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain ether group | 1.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain alkanol group | 1.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain thiol group | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain halogen group | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is amine group present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is amide group present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is ketone group present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of cyclopropane rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +spiropentane rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of cyclobutane rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +cyclopentane rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +furan rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of thiophene rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of pyrrole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +2h-pyrrole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 3h-pyrrole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +pyrazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +2h-imidazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,2,3-triazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,2,4-triazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,2-dithiole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,3-dithiole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 3h-1,2-oxathiole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +isoxazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of oxazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +thiazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of isothiazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,2,3-oxadiazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,2,4-oxadiazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,2,5-oxadiazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,3,4-oxadiazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,2,3,4-oxatriazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,2,3,5-oxatriazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 3h-1,2,3-dioxazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,2,4-dioxazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,3,2-dioxazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,3,4-dioxazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,3-oxathiole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of benzene rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +cyclohexane rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 2h-pyran rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 4h-pyran rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +2h-pyran-2-one rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 4h-pyran-4-one rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,2-dioxin rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,3-dioxin rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +pyridine rings count | 1.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +pyridazine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +pyrimidine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +pyrazine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of piperazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,3,5-triazine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,2,4-triazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,2,3-triazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 4h-1,2-oxazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 2h-1,3-oxazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +6h-1,3-oxazine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 6h-1,2-oxazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,4-oxazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +2h-1,2-oxazine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +4h-1,4-oxazine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,2,5-oxathiazine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,2,6-oxathiazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,2,4-oxadiazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,3,5-oxadiazine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +morpholine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of azepine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +oxepin rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of thiepin rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 4h-1,2-diazepine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of indene rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +2h-indene rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +benzofuran rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +isobenzofuran rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of benzo-b-thiophene rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of benzo-c-thiophene rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of indole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +3h-indole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1h-indole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +cyclopenta-b-pyridine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +pyrano-3,4-b--pyrrole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +indazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of benzisoxazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +benzoxazole rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 2,1-benzisoxazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +naphthalene rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of octahydronaphthalene rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 2h-1-benzopyran rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +2h-1-benzopyran-2-one rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +4h-1-benzopyran-4-one rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1h-2-benzopyran-1-one rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +3h-2-benzopyran-1-one rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +quinoline rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of isoquinoline rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +cinnoline rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +quinazoline rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,8-napthyhridine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,7-napththyridine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1,5-napththridine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +1,6-napthyridine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 2h-1,3-benzoxazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 2h-1,4-benzoxazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 1h-2,3-benzoxazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 4h-3,1-benzoxazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 2h-1,2-benzoxazine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +4h-1,3-benzoxazine rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +anthracene rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +phenanthrene rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of phenalene rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of fluorene rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of carbazole rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +xanthene rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of acridine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +norpinane rings count | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of 7h-purine rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of steroid-ring-system rings | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is cyclopropane ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is spiropentane ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain cyclobutane rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is cyclopentane ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain furan rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is thiophene ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain pyrrole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 2h-pyrrole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 3h-pyrrole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain pyrazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 2h-imidazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,2,3-triazole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,2,4-triazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,2-dithiole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,3-dithiole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 3h-1,2-oxathiole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain isoxazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is oxazole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is thiazole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is isothiazole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,2,4-oxadiazole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,2,5-oxadiazole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,2,3,4-oxatriazole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,2,3,5-oxatriazole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,2,4-dioxazole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,3-oxathiole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain benzene rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain cyclohexane rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 2h-pyran ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 4h-pyran ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 2h-pyran-2-one ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 4h-pyran-4-one ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,2-dioxin ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,3-dioxin ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain pyridine rin | 1.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain pyridazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is pyrimidine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain pyrazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is piperazine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,3,5-triazine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,2,4-triazine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,2,3-triazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,4-oxazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 4h-1,4-oxazine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is morpholine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain azepine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is oxepin ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain thiepin rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is indene ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 2h-indene ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain benzofuran rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain isobenzofuran rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain benzo-b-thiophene rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain benzo-c-thiophene rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is indole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 3h-indole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1h-indole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain indazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain benzisoxazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is benzoxazole ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is naphthalene ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is octahydronaphthalene ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 2h-1-benzopyran ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 4h-1-benzopyran-4-one ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 3h-2-benzopyran-1-one ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is quinoline ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain isoquinoline rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is cinnoline ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain quinazoline rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,8-napthyhridine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 1,7-napththyridine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,5-napththridine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1,6-napthyridine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 2h-1,3-benzoxazine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 2h-1,4-benzoxazine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 4h-3,1-benzoxazine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is 4h-1,3-benzoxazine ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is anthracene ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is phenanthrene ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is phenalene ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is fluorene ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain carbazole rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain xanthene rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain acridine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain norpinane rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +does the molecule contain 7h-purine rin | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +is steroid-ring-system ring present | 0.0000 | N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 +number of single bonds | 46.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of double bonds | 1.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +total number of triple bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of quadruple bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +total number of quintuple bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +hextuple bonds count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of one and a half bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of two and a half bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +three and a half bonds count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +total number of four and a half bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +total number of five and a half bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of aromatic bonds | 12.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of ionic bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +total number of hydrogen bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of three-center bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +total number of dative one-electron bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of dative two-electron bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of zero-order bonds | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of bonds | 59.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of rotable bonds | 7.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of valence electrons | 160.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +molecular weight | 0.1187 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +ratio of carbon atoms | 0.4107 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +hydrogen atoms ratio | 0.4643 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +percent of nitrogen atoms | 0.0357 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +percent of oxygen atoms | 0.0536 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +carbon atoms count | 23.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of hydrogen atoms | 26.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +total number of nitrogen atoms | 2.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of oxygen atoms | 3.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +atoms count | 56.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +hydrogen bond acceptors count | 4.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +total number of hydrogen bond donors | 1.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1st principal moments ratio | 0.0106 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +second PMI | 0.0131 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +2nd principal moments ratio (PMI) | 0.0143 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.2461 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +eccentricity of a molecule | 0.9853 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1st normalized principal moments ratio | 0.1709 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +2nd normalized principal moments ratio | 0.9067 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +radius of gyration of a molecule | 5.3860 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +closeness to a perfect sphere | 0.1547 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +unique canonical carbon rankings | 23.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +unique canonical hydrogen rankings | 17.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +unique canonical nitrogen rankings | 2.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +unique canonical oxygen rankings | 3.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +unique canonical phosphorus rankings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of unique environments for sulfur | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of unique environments for fluorine | 2.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of unique environments for chlorine | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of unique environments for bromine | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +unique canonical iodine rankings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +carboxyl group count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of carbonyl groups | 1.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +ether group count | 2.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +alkanol group count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of thiol groups | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +halogen group count | 2.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +amine group count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +amide group count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +ketone group count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain carboxyl group | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is carbonyl group present | 1.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain ether group | 1.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain alkanol group | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is thiol group present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain halogen group | 1.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain amine group | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain amide group | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is ketone group present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of cyclopropane rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of spiropentane rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of cyclobutane rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of cyclopentane rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of furan rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of thiophene rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of pyrrole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 2h-pyrrole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 3h-pyrrole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +pyrazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +2h-imidazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,2,3-triazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,2,4-triazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,2-dithiole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,3-dithiole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of isoxazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of oxazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +thiazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +isothiazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,3-oxathiole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +benzene rings count | 2.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +cyclohexane rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 2h-pyran rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 4h-pyran rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +2h-pyran-2-one rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,2-dioxin rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,3-dioxin rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of pyridine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +pyridazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of pyrimidine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +pyrazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +piperazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,3,5-triazine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,2,4-triazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,2,3-triazine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +6h-1,3-oxazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +6h-1,2-oxazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,4-oxazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +4h-1,4-oxazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +morpholine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +azepine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of oxepin rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +thiepin rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +4h-1,2-diazepine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of indene rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 2h-indene rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +benzofuran rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of isobenzofuran rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of benzo-b-thiophene rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +benzo-c-thiophene rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +indole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 3h-indole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1h-indole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of indazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +benzisoxazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +benzoxazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +2,1-benzisoxazole rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of naphthalene rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +octahydronaphthalene rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +2h-1-benzopyran rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +quinoline rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +isoquinoline rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +cinnoline rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of quinazoline rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,8-napthyhridine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,7-napththyridine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,5-napththridine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1,6-napthyridine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +anthracene rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +phenanthrene rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of phenalene rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of fluorene rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of carbazole rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +xanthene rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of acridine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +norpinane rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +number of 7h-purine rings | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +steroid-ring-system rings count | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is cyclopropane ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is spiropentane ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is furan ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain thiophene rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain pyrrole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 2h-pyrrole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 3h-pyrrole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain pyrazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,2,3-triazole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,2-dithiole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,3-dithiole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is isoxazole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain oxazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain thiazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain isothiazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,3-oxathiole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain benzene rin | 1.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is cyclohexane ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 2h-pyran ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,3-dioxin ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is pyridine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is pyridazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is pyrimidine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain pyrazine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is piperazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,3,5-triazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,2,3-triazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,4-oxazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is morpholine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain azepine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain oxepin rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain thiepin rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain indene rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 2h-indene ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain benzofuran rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is isobenzofuran ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is benzo-b-thiophene ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is benzo-c-thiophene ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain indole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 3h-indole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain indazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain benzisoxazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain benzoxazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is naphthalene ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is quinoline ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is isoquinoline ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is cinnoline ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain quinazoline rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 1,5-napththridine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is anthracene ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is phenalene ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is fluorene ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain carbazole rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain xanthene rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain acridine rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is norpinane ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +is 7h-purine ring present | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1 +single bonds count | 41.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +double bonds count | 2.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of triple bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +total number of quadruple bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +total number of quintuple bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +hextuple bonds count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of one and a half bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +total number of two and a half bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +total number of three and a half bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of four and a half bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +five and a half bonds count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +aromatic bonds count | 12.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of ionic bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +total number of hydrogen bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +total number of three-center bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of dative one-electron bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +dative two-electron bonds count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +total number of zero-order bonds | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +bonds count | 55.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +rotable bonds count | 10.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +total number of valence electrons | 142.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +mass of a molecule | 0.1042 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +carbon atoms ratio | 0.4151 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +hydrogen atoms ratio | 0.4906 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +percent of nitrogen atoms | 0.0377 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +oxygen atoms ratio | 0.0566 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +total number of carbon atoms | 22.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of hydrogen atoms | 26.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +total number of nitrogen atoms | 2.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +oxygen atoms count | 3.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of atoms | 53.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +hydrogen bond acceptors count | 3.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +total number of hydrogen bond donors | 1.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +first PMI | 0.0098 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +2nd principal moments ratio | 0.0043 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +2nd principal moments ratio (PMI) | 0.0046 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +the deviation of a surface or object from a perfect sphere | 0.1546 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +eccentricity | 0.8686 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1st normalized principal moments ratio | 0.4956 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +second normalized principal moments ratio | 0.9222 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +RMS distance of the molecule's atoms from its center of mass | 3.5092 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +spherocity index | 0.6427 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of unique environments for carbon | 22.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of unique environments for hydrogen | 17.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +unique canonical nitrogen rankings | 2.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +unique canonical oxygen rankings | 3.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +unique canonical phosphorus rankings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +unique canonical sulfur rankings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +unique canonical fluorine rankings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of unique environments for chlorine | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +unique canonical bromine rankings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +unique canonical iodine rankings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of carboxyl groups | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of carbonyl groups | 2.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of C4H10O groups | 1.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of alkanol groups | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +thiol group count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of halogen groups | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +amine group count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +amide group count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +ketone group count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is carboxyl group present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain carbonyl group | 1.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain ether group | 1.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is alkanol group present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain thiol group | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is halogen group present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is amine group present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain amide group | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain ketone group | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of cyclopropane rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of spiropentane rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of cyclobutane rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of cyclopentane rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of furan rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +thiophene rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of pyrrole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 2h-pyrrole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +3h-pyrrole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of pyrazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +2h-imidazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,2,3-triazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,2,4-triazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,2-dithiole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,3-dithiole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +3h-1,2-oxathiole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +isoxazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of oxazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of thiazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +isothiazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,2,3-oxadiazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,2,4-oxadiazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,2,5-oxadiazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,3,4-oxadiazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,2,3,4-oxatriazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,2,3,5-oxatriazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +3h-1,2,3-dioxazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,2,4-dioxazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,3,2-dioxazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,3,4-dioxazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +5h-1,2,5-oxathiazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,3-oxathiole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +benzene rings count | 2.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +cyclohexane rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +2h-pyran rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +4h-pyran rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 2h-pyran-2-one rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 4h-pyran-4-one rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,2-dioxin rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,3-dioxin rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of pyridine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +pyridazine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +pyrimidine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of pyrazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +piperazine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,3,5-triazine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,2,4-triazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,2,3-triazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 4h-1,2-oxazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 2h-1,3-oxazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 6h-1,3-oxazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +6h-1,2-oxazine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,4-oxazine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +2h-1,2-oxazine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 4h-1,4-oxazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,2,5-oxathiazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,2,6-oxathiazine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,2,4-oxadiazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,3,5-oxadiazine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of morpholine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of azepine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +oxepin rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of thiepin rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +4h-1,2-diazepine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of indene rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +2h-indene rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of benzofuran rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of isobenzofuran rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +benzo-b-thiophene rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of benzo-c-thiophene rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +indole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +3h-indole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1h-indole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +cyclopenta-b-pyridine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of indazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of benzisoxazole rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +benzoxazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +2,1-benzisoxazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +naphthalene rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of octahydronaphthalene rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 2h-1-benzopyran rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +2h-1-benzopyran-2-one rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +4h-1-benzopyran-4-one rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +quinoline rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of isoquinoline rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of cinnoline rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +quinazoline rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,8-napthyhridine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1,7-napththyridine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,5-napththridine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +1,6-napthyridine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +2h-1,3-benzoxazine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 2h-1,4-benzoxazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 1h-2,3-benzoxazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +4h-3,1-benzoxazine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +2h-1,2-benzoxazine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of 4h-1,3-benzoxazine rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +anthracene rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +phenanthrene rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +phenalene rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of fluorene rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +carbazole rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +xanthene rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +acridine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of norpinane rings | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +7h-purine rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +steroid-ring-system rings count | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain cyclopropane rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is spiropentane ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain cyclobutane rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain cyclopentane rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain furan rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is thiophene ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is pyrrole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 2h-pyrrole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 3h-pyrrole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain pyrazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 2h-imidazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,2,3-triazole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,2,4-triazole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,2-dithiole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,3-dithiole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is isoxazole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain oxazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is thiazole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain isothiazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,2,3-oxadiazole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,2,4-oxadiazole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,2,5-oxadiazole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain benzene rin | 1.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is cyclohexane ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 2h-pyran rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 4h-pyran rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,2-dioxin ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,3-dioxin ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is pyridine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is pyridazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain pyrimidine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is pyrazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is piperazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,3,5-triazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,2,3-triazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 6h-1,3-oxazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 6h-1,2-oxazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,4-oxazine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 4h-1,4-oxazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,2,5-oxathiazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,3,5-oxadiazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is morpholine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is azepine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain oxepin rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is thiepin ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 4h-1,2-diazepine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain indene rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 2h-indene ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is benzofuran ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain isobenzofuran rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain indole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 3h-indole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1h-indole ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is cyclopenta-b-pyridine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain indazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain benzisoxazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain benzoxazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is naphthalene ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain octahydronaphthalene rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 2h-1-benzopyran ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is quinoline ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is isoquinoline ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain cinnoline rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain quinazoline rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,8-napthyhridine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,7-napththyridine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 1,5-napththridine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1,6-napthyridine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 1h-2,3-benzoxazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is 2h-1,2-benzoxazine ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain anthracene rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is phenanthrene ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain phenalene rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is fluorene ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain carbazole rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is xanthene ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain acridine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain norpinane rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +does the molecule contain 7h-purine rin | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +is steroid-ring-system ring present | 0.0000 | CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC +number of single bonds | 90.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of double bonds | 11.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +triple bonds count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +total number of quadruple bonds | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +quintuple bonds count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +hextuple bonds count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of one and a half bonds | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +total number of two and a half bonds | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +three and a half bonds count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +total number of four and a half bonds | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +five and a half bonds count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +total number of aromatic bonds | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +ionic bonds count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +hydrogen bonds count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +three-center bonds count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +dative one-electron bonds count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +dative two-electron bonds count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +total number of zero-order bonds | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of bonds | 101.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +total number of rotable bonds | 24.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of valence electrons | 240.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +molecular mass | 0.1720 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +percent of carbon atoms | 0.4000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +ratio of hydrogen atoms | 0.5600 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +percent of nitrogen atoms | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +oxygen atoms ratio | 0.0400 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of carbon atoms | 40.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +total number of hydrogen atoms | 56.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of nitrogen atoms | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +oxygen atoms count | 4.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +total number of atoms | 100.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +total number of hydrogen bond acceptors | 4.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +total number of hydrogen bond donors | 4.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +first principal moments ratio | 0.0104 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +second principal moments ratio (PMI) | 0.0799 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +2nd principal moments ratio (PMI) | 0.0798 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +asphericity of a molecule | 0.9120 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +eccentricity | 0.9995 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1st normalized principal moments ratio | 0.0302 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +second NPR | 0.9922 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +radius of gyration of a molecule | 10.4503 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +spherocity index | 0.0496 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +unique canonical carbon rankings | 19.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of unique environments for hydrogen | 16.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of unique environments for nitrogen | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of unique environments for oxygen | 2.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +unique canonical phosphorus rankings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +unique canonical sulfur rankings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +unique canonical fluorine rankings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of unique environments for chlorine | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +unique canonical bromine rankings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +unique canonical iodine rankings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of carboxyl groups | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +carbonyl group count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of ether groups | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of alkanol groups | 4.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +thiol group count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of halogen groups | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of amine groups | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +amide group count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of ketone groups | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is carboxyl group present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is carbonyl group present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain ether group | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain alkanol group | 1.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is thiol group present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain halogen group | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain amine group | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is amide group present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain ketone group | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +cyclopropane rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +spiropentane rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +cyclobutane rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +cyclopentane rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +furan rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +thiophene rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +pyrrole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 2h-pyrrole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +3h-pyrrole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of pyrazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +2h-imidazole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,2,3-triazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,2,4-triazole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,2-dithiole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,3-dithiole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 3h-1,2-oxathiole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of isoxazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of oxazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of thiazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +isothiazole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,2,3-oxadiazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,2,4-oxadiazole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,2,5-oxadiazole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,3,4-oxadiazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,2,4-dioxazole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,3,2-dioxazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,3,4-dioxazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,3-oxathiole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +benzene rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +cyclohexane rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 2h-pyran rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +4h-pyran rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +2h-pyran-2-one rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +4h-pyran-4-one rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,2-dioxin rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,3-dioxin rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +pyridine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of pyridazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +pyrimidine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of pyrazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of piperazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,3,5-triazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,2,4-triazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,2,3-triazine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 4h-1,2-oxazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 2h-1,3-oxazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +6h-1,3-oxazine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +6h-1,2-oxazine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,4-oxazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 2h-1,2-oxazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 4h-1,4-oxazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,2,5-oxathiazine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,2,6-oxathiazine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,2,4-oxadiazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of morpholine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of azepine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +oxepin rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of thiepin rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +4h-1,2-diazepine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +indene rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 2h-indene rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of benzofuran rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of isobenzofuran rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +benzo-b-thiophene rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +benzo-c-thiophene rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of indole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +3h-indole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1h-indole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +indazole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of benzisoxazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of benzoxazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +2,1-benzisoxazole rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of naphthalene rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of octahydronaphthalene rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 2h-1-benzopyran rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of quinoline rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of isoquinoline rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of cinnoline rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +quinazoline rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1,8-napthyhridine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,7-napththyridine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,5-napththridine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +1,6-napthyridine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +2h-1,3-benzoxazine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +4h-3,1-benzoxazine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +4h-1,3-benzoxazine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +anthracene rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of phenanthrene rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +phenalene rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of fluorene rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of carbazole rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +xanthene rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of acridine rings | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +norpinane rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +7h-purine rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +steroid-ring-system rings count | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain cyclopropane rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is spiropentane ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain cyclobutane rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is cyclopentane ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is furan ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain thiophene rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain pyrrole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain pyrazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 2h-imidazole ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain isoxazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain oxazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain thiazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain isothiazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,2,4-oxadiazole ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,2,4-dioxazole ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,3,2-dioxazole ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,3-oxathiole ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain benzene rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is cyclohexane ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 2h-pyran rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 4h-pyran rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 2h-pyran-2-one ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 4h-pyran-4-one ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,3-dioxin ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain pyridine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is pyridazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is pyrimidine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is pyrazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain piperazine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,3,5-triazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,2,4-triazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 4h-1,2-oxazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 2h-1,3-oxazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 6h-1,2-oxazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 2h-1,2-oxazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 4h-1,4-oxazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,3,5-oxadiazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain morpholine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is azepine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain oxepin rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain thiepin rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 4h-1,2-diazepine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain indene rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 2h-indene ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is benzofuran ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain isobenzofuran rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is benzo-c-thiophene ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain indole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 3h-indole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1h-indole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is cyclopenta-b-pyridine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is indazole ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain benzisoxazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is benzoxazole ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain naphthalene rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is octahydronaphthalene ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is quinoline ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain isoquinoline rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is cinnoline ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain quinazoline rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1,8-napthyhridine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain anthracene rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is phenanthrene ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain phenalene rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is fluorene ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain carbazole rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is xanthene ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain acridine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain norpinane rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +does the molecule contain 7h-purine rin | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +is steroid-ring-system ring present | 0.0000 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 +number of single bonds | 39.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +total number of double bonds | 3.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +triple bonds count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +total number of quadruple bonds | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +quintuple bonds count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of hextuple bonds | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +one and a half bonds count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +two and a half bonds count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +total number of three and a half bonds | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +total number of four and a half bonds | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +five and a half bonds count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +aromatic bonds count | 12.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +total number of ionic bonds | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +hydrogen bonds count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +total number of three-center bonds | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +dative one-electron bonds count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of dative two-electron bonds | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +total number of zero-order bonds | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of bonds | 54.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +total number of rotable bonds | 6.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of valence electrons | 144.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +molecular weight | 0.1074 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +percent of carbon atoms | 0.4314 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +percent of hydrogen atoms | 0.4510 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +percent of nitrogen atoms | 0.0588 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +ratio of oxygen atoms | 0.0588 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of carbon atoms | 22.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +hydrogen atoms count | 23.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +total number of nitrogen atoms | 3.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +total number of oxygen atoms | 3.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +atoms count | 51.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +hydrogen bond acceptors count | 3.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of hydrogen bond donors | 1.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +first PMI | 0.0047 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +second PMI | 0.0135 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +2nd principal moments ratio (PMI) | 0.0136 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +the deviation of a surface or object from a perfect sphere | 0.2806 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +eccentricity of a molecule | 0.9969 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +first NPR | 0.0792 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +second NPR | 0.9798 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +root-mean-square distance of the atoms from its center of mass | 5.5026 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +closeness to a perfect sphere | 0.0965 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of unique environments for carbon | 20.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of unique environments for hydrogen | 15.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of unique environments for nitrogen | 3.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +unique canonical oxygen rankings | 3.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +unique canonical phosphorus rankings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of unique environments for sulfur | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of unique environments for fluorine | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of unique environments for chlorine | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of unique environments for bromine | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of unique environments for iodine | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of CHO2 groups | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of CO groups | 3.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +ether group count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of alkanol groups | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +thiol group count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of halogen groups | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of amine groups | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of amide groups | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of ketone groups | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is carboxyl group present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain carbonyl group | 1.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is ether group present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is alkanol group present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is thiol group present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain halogen group | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is amine group present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain amide group | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is ketone group present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of cyclopropane rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of spiropentane rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of cyclobutane rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +cyclopentane rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of furan rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of thiophene rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of pyrrole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +2h-pyrrole rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +3h-pyrrole rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of pyrazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 2h-imidazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,2,3-triazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,2,4-triazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,2-dithiole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,3-dithiole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of isoxazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +oxazole rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of thiazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of isothiazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1,2,5-oxadiazole rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1,3-oxathiole rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of benzene rings | 2.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +cyclohexane rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +2h-pyran rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 4h-pyran rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +2h-pyran-2-one rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +4h-pyran-4-one rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1,2-dioxin rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,3-dioxin rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +pyridine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +pyridazine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of pyrimidine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of pyrazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of piperazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1,3,5-triazine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1,2,4-triazine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,2,3-triazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +6h-1,3-oxazine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +6h-1,2-oxazine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,4-oxazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +4h-1,4-oxazine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +morpholine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +azepine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of oxepin rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of thiepin rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +4h-1,2-diazepine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of indene rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +2h-indene rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of benzofuran rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +isobenzofuran rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of benzo-b-thiophene rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of benzo-c-thiophene rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of indole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 3h-indole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1h-indole rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +indazole rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of benzisoxazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +benzoxazole rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of naphthalene rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of octahydronaphthalene rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +2h-1-benzopyran rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +quinoline rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +isoquinoline rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of cinnoline rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +quinazoline rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1,7-napththyridine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1,5-napththridine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +1,6-napthyridine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of anthracene rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +phenanthrene rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of phenalene rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of fluorene rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +carbazole rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of xanthene rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +number of acridine rings | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +norpinane rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +7h-purine rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +steroid-ring-system rings count | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is spiropentane ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is furan ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain thiophene rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain pyrrole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 2h-pyrrole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 3h-pyrrole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is pyrazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 2h-imidazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2,3-triazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2-dithiole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is isoxazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is oxazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain thiazole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is isothiazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain benzene rin | 1.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is cyclohexane ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 2h-pyran ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,3-dioxin ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain pyridine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is pyridazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain pyrimidine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain pyrazine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain piperazine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2,4-triazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is morpholine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain azepine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain oxepin rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain thiepin rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain indene rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 2h-indene ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is benzofuran ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is isobenzofuran ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain indole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1h-indole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is indazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is benzisoxazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is benzoxazole ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is naphthalene ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is octahydronaphthalene ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain quinoline rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is cinnoline ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain quinazoline rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is anthracene ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is phenalene ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is fluorene ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain carbazole rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is xanthene ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain acridine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain norpinane rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +is steroid-ring-system ring present | 0.0000 | O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1 +total number of single bonds | 31.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of double bonds | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +triple bonds count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +total number of quadruple bonds | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of quintuple bonds | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of hextuple bonds | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +one and a half bonds count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of two and a half bonds | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of three and a half bonds | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +total number of four and a half bonds | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +five and a half bonds count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +aromatic bonds count | 12.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of ionic bonds | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +hydrogen bonds count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +total number of three-center bonds | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +total number of dative one-electron bonds | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of dative two-electron bonds | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of zero-order bonds | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +bonds count | 44.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +rotable bonds count | 5.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +valence electrons count | 120.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +molecular mass | 0.0935 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +carbon atoms ratio | 0.4048 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +hydrogen atoms ratio | 0.4524 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +ratio of nitrogen atoms | 0.0714 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +ratio of oxygen atoms | 0.0476 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +carbon atoms count | 17.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +total number of hydrogen atoms | 19.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +nitrogen atoms count | 3.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of oxygen atoms | 2.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +total number of atoms | 42.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +hydrogen bond acceptors count | 5.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +hydrogen bond donors count | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1st principal moments ratio | 0.0054 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +2nd principal moments ratio | 0.0068 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +2nd principal moments ratio (PMI) | 0.0077 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.8400 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +eccentricity | 0.9870 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +first normalized principal moments ratio | 0.1607 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +second NPR | 0.8780 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +root-mean-square distance of the atoms from its center of mass | 4.4039 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +closeness to a perfect sphere | 0.0973 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of unique environments for carbon | 13.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of unique environments for hydrogen | 10.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +unique canonical nitrogen rankings | 3.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +unique canonical oxygen rankings | 2.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +unique canonical phosphorus rankings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +unique canonical sulfur rankings | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +unique canonical fluorine rankings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of unique environments for chlorine | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of unique environments for bromine | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of unique environments for iodine | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +carboxyl group count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of CO groups | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of C4H10O groups | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +alkanol group count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +thiol group count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of halogen groups | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +amine group count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +amide group count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +ketone group count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is carboxyl group present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain carbonyl group | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is ether group present | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain alkanol group | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is thiol group present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain halogen group | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is amine group present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain amide group | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is ketone group present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of cyclopropane rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +spiropentane rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +cyclobutane rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of cyclopentane rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +furan rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +thiophene rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +pyrrole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +2h-pyrrole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 3h-pyrrole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +pyrazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +2h-imidazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,2,3-triazole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,2,4-triazole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,2-dithiole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,3-dithiole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +isoxazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +oxazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +thiazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of isothiazole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,3-oxathiole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of benzene rings | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +cyclohexane rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +2h-pyran rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 4h-pyran rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +2h-pyran-2-one rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +4h-pyran-4-one rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,2-dioxin rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,3-dioxin rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of pyridine rings | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +pyridazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of pyrimidine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +pyrazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +piperazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,3,5-triazine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,2,4-triazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,2,3-triazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +4h-1,2-oxazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +6h-1,3-oxazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,4-oxazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +morpholine rings count | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of azepine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of oxepin rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +thiepin rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +4h-1,2-diazepine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of indene rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +2h-indene rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +benzofuran rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of isobenzofuran rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of benzo-b-thiophene rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of benzo-c-thiophene rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +indole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 3h-indole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1h-indole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +indazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +benzisoxazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +benzoxazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +2,1-benzisoxazole rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of naphthalene rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +octahydronaphthalene rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of quinoline rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +isoquinoline rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +cinnoline rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +quinazoline rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,7-napththyridine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,5-napththridine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1,6-napthyridine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +anthracene rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +phenanthrene rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +phenalene rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +fluorene rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of carbazole rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +xanthene rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of acridine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +norpinane rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +number of 7h-purine rings | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +steroid-ring-system rings count | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is cyclopropane ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is spiropentane ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is cyclobutane ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain furan rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain thiophene rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is pyrrole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 2h-pyrrole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 3h-pyrrole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is pyrazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,2,4-triazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is isoxazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is oxazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is thiazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain isothiazole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,3-oxathiole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain benzene rin | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 4h-pyran ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain pyridine rin | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is pyridazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain pyrimidine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain pyrazine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is piperazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,3,5-triazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,2,4-triazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain morpholine rin | 1.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is azepine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is oxepin ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain thiepin rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain indene rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain benzofuran rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is benzo-b-thiophene ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is benzo-c-thiophene ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain indole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 3h-indole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is indazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is benzisoxazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is benzoxazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain naphthalene rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain quinoline rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is isoquinoline ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is cinnoline ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is quinazoline ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 1,6-napthyridine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain anthracene rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is phenalene ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is fluorene ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is carbazole ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is xanthene ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain acridine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +is norpinane ring present | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1 +total number of single bonds | 47.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +double bonds count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of triple bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of quadruple bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of quintuple bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of hextuple bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +one and a half bonds count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of two and a half bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of three and a half bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +four and a half bonds count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of five and a half bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +aromatic bonds count | 16.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +ionic bonds count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of hydrogen bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +total number of three-center bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +total number of dative one-electron bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +total number of dative two-electron bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +total number of zero-order bonds | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +bonds count | 63.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +total number of rotable bonds | 9.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +total number of valence electrons | 176.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +mass of a molecule | 0.1363 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +carbon atoms ratio | 0.3898 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +ratio of hydrogen atoms | 0.4407 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +ratio of nitrogen atoms | 0.0847 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +ratio of oxygen atoms | 0.0169 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +carbon atoms count | 23.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +total number of hydrogen atoms | 26.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +total number of nitrogen atoms | 5.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +oxygen atoms count | 1.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +atoms count | 59.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +hydrogen bond acceptors count | 7.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +hydrogen bond donors count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1st principal moments ratio | 0.0081 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +second PMI | 0.0237 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +2nd principal moments ratio (PMI) | 0.0241 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +the geometric deviation of a TRISO particle from a perfect sphere | 0.8454 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +eccentricity of a molecule | 0.9969 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +first normalized principal moments ratio | 0.0781 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +second normalized principal moments ratio | 0.9747 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +radius of gyration of a molecule | 6.4870 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +closeness to a perfect sphere | 0.1438 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +unique canonical carbon rankings | 21.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of unique environments for hydrogen | 13.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of unique environments for nitrogen | 5.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +unique canonical oxygen rankings | 1.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of unique environments for phosphorus | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +unique canonical sulfur rankings | 1.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +unique canonical fluorine rankings | 1.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of unique environments for chlorine | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +unique canonical bromine rankings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +unique canonical iodine rankings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of carboxyl groups | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of CO groups | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of C4H10O groups | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +alkanol group count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of thiol groups | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of halogen groups | 3.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of amine groups | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +amide group count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of ketone groups | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is carboxyl group present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is carbonyl group present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain ether group | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain alkanol group | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain thiol group | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is halogen group present | 1.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain amine group | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is amide group present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is ketone group present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +cyclopropane rings count | 1.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of spiropentane rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of cyclobutane rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +cyclopentane rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +furan rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of thiophene rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of pyrrole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 2h-pyrrole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 3h-pyrrole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +pyrazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +2h-imidazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,2,3-triazole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,2,4-triazole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,2-dithiole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,3-dithiole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of isoxazole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +oxazole rings count | 1.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +thiazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of isothiazole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,2,3-oxadiazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,2,4-oxadiazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,2,5-oxadiazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,2,4-dioxazole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,3,2-dioxazole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,3,4-dioxazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,3-oxathiole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of benzene rings | 1.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +cyclohexane rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +2h-pyran rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 4h-pyran rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +2h-pyran-2-one rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 4h-pyran-4-one rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,2-dioxin rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,3-dioxin rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +pyridine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of pyridazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of pyrimidine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of pyrazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of piperazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,3,5-triazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,2,4-triazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,2,3-triazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +4h-1,2-oxazine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 2h-1,3-oxazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +6h-1,3-oxazine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 6h-1,2-oxazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,4-oxazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 2h-1,2-oxazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +4h-1,4-oxazine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,3,5-oxadiazine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +morpholine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of azepine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of oxepin rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of thiepin rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of indene rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +2h-indene rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of benzofuran rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of isobenzofuran rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +benzo-b-thiophene rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of benzo-c-thiophene rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of indole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +3h-indole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1h-indole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +cyclopenta-b-pyridine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of indazole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of benzisoxazole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +benzoxazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 2,1-benzisoxazole rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +naphthalene rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +octahydronaphthalene rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +2h-1-benzopyran rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of quinoline rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of isoquinoline rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +cinnoline rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of quinazoline rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,8-napthyhridine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,7-napththyridine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +1,5-napththridine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1,6-napthyridine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +2h-1,4-benzoxazine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +2h-1,2-benzoxazine rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of anthracene rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +phenanthrene rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of phenalene rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +fluorene rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +carbazole rings count | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of xanthene rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of acridine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of norpinane rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of 7h-purine rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +number of steroid-ring-system rings | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is cyclopropane ring present | 1.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain spiropentane rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain cyclobutane rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is cyclopentane ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is furan ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is thiophene ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is pyrrole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 2h-pyrrole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 3h-pyrrole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is pyrazole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,2,4-triazole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is isoxazole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain oxazole rin | 1.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is thiazole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain isothiazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is benzene ring present | 1.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is cyclohexane ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 2h-pyran rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 4h-pyran ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 2h-pyran-2-one ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,2-dioxin ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,3-dioxin ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain pyridine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain pyridazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain pyrimidine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain pyrazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain piperazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,2,4-triazine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,2,3-triazine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 6h-1,2-oxazine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,4-oxazine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 2h-1,2-oxazine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain morpholine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is azepine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain oxepin rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain thiepin rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain indene rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 2h-indene rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is benzofuran ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is isobenzofuran ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is benzo-b-thiophene ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is indole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 3h-indole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1h-indole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain indazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain benzisoxazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is benzoxazole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is naphthalene ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain quinoline rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain isoquinoline rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain cinnoline rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain quinazoline rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,8-napthyhridine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,5-napththridine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1,6-napthyridine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is 2h-1,2-benzoxazine ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain anthracene rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain phenanthrene rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is phenalene ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is fluorene ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is carbazole ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain xanthene rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain acridine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain norpinane rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +does the molecule contain 7h-purine rin | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +is steroid-ring-system ring present | 0.0000 | Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C +total number of single bonds | 32.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +total number of double bonds | 3.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +total number of triple bonds | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +total number of quadruple bonds | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +quintuple bonds count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +hextuple bonds count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of one and a half bonds | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of two and a half bonds | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +total number of three and a half bonds | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +total number of four and a half bonds | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +five and a half bonds count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +total number of aromatic bonds | 11.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +ionic bonds count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of hydrogen bonds | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of three-center bonds | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +dative one-electron bonds count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +dative two-electron bonds count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +total number of zero-order bonds | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +total number of bonds | 46.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of rotable bonds | 11.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +valence electrons count | 138.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +molecular mass | 0.1027 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +ratio of carbon atoms | 0.3556 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +ratio of hydrogen atoms | 0.4222 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +ratio of nitrogen atoms | 0.1111 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +percent of oxygen atoms | 0.1111 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of carbon atoms | 16.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +hydrogen atoms count | 19.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +nitrogen atoms count | 5.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +oxygen atoms count | 5.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +atoms count | 45.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +hydrogen bond acceptors count | 8.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +hydrogen bond donors count | 2.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +first principal moments ratio | 0.0066 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +2nd principal moments ratio | 0.0081 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +2nd principal moments ratio (PMI) | 0.0088 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +the geometric deviation of a TRISO particle from a perfect sphere | 0.5604 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +eccentricity | 0.9846 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1st normalized principal moments ratio | 0.1748 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +2nd normalized principal moments ratio | 0.9180 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +root-mean-square distance of the atoms from its center of mass | 4.5477 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +spherocity index of a molecule | 0.1743 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +unique canonical carbon rankings | 16.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +unique canonical hydrogen rankings | 11.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of unique environments for nitrogen | 5.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +unique canonical oxygen rankings | 5.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of unique environments for phosphorus | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +unique canonical sulfur rankings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of unique environments for fluorine | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +unique canonical chlorine rankings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of unique environments for bromine | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of unique environments for iodine | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +carboxyl group count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of carbonyl groups | 1.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +ether group count | 1.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of alkanol groups | 1.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of HSR groups | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of halogen groups | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of amine groups | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of amide groups | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +ketone group count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain carboxyl group | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain carbonyl group | 1.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain ether group | 1.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is alkanol group present | 1.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain thiol group | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain halogen group | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is amine group present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain amide group | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain ketone group | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +cyclopropane rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +spiropentane rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of cyclobutane rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of cyclopentane rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +furan rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of thiophene rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +pyrrole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +2h-pyrrole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 3h-pyrrole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +pyrazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +2h-imidazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,2,3-triazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1,2,4-triazole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,2-dithiole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1,3-dithiole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +3h-1,2-oxathiole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of isoxazole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of oxazole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +thiazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +isothiazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,2,3-oxadiazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,2,4-oxadiazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1,2,5-oxadiazole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,3,4-oxadiazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1,2,3,4-oxatriazole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,2,3,5-oxatriazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1,2,4-dioxazole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1,3,2-dioxazole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1,3,4-dioxazole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,3-oxathiole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of benzene rings | 1.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of cyclohexane rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +2h-pyran rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 4h-pyran rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 2h-pyran-2-one rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 4h-pyran-4-one rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,2-dioxin rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,3-dioxin rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +pyridine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of pyridazine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +pyrimidine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of pyrazine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +piperazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,3,5-triazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,2,4-triazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,2,3-triazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +4h-1,2-oxazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 2h-1,3-oxazine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +6h-1,3-oxazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +6h-1,2-oxazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,4-oxazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 2h-1,2-oxazine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 4h-1,4-oxazine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,2,5-oxathiazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,2,6-oxathiazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,2,4-oxadiazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,3,5-oxadiazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +morpholine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +azepine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of oxepin rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of thiepin rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +4h-1,2-diazepine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of indene rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 2h-indene rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +benzofuran rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of isobenzofuran rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +benzo-b-thiophene rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of benzo-c-thiophene rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of indole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +3h-indole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1h-indole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of cyclopenta-b-pyridine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +indazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +benzisoxazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +benzoxazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 2,1-benzisoxazole rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of naphthalene rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of octahydronaphthalene rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 2h-1-benzopyran rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +2h-1-benzopyran-2-one rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 4h-1-benzopyran-4-one rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +3h-2-benzopyran-1-one rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of quinoline rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +isoquinoline rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +cinnoline rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of quinazoline rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1,8-napthyhridine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1,7-napththyridine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1,5-napththridine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +1,6-napthyridine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 1h-2,3-benzoxazine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +2h-1,2-benzoxazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +4h-1,3-benzoxazine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of anthracene rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of phenanthrene rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of phenalene rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +fluorene rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +carbazole rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +number of xanthene rings | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +acridine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +norpinane rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +7h-purine rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +steroid-ring-system rings count | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain cyclopropane rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is spiropentane ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is cyclobutane ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is cyclopentane ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain furan rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain thiophene rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is pyrrole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 2h-pyrrole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 3h-pyrrole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is pyrazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 2h-imidazole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,2,3-triazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,2,4-triazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,3-dithiole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 3h-1,2-oxathiole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain isoxazole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is oxazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is thiazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is isothiazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,2,4-oxadiazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,3,4-oxadiazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,2,3,5-oxatriazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,2,4-dioxazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is benzene ring present | 1.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain cyclohexane rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 2h-pyran rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 4h-pyran ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,3-dioxin ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is pyridine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain pyridazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain pyrimidine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is pyrazine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is piperazine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,3,5-triazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,2,4-triazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,2,3-triazine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 6h-1,2-oxazine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,4-oxazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 2h-1,2-oxazine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain morpholine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain azepine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain oxepin rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is thiepin ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 4h-1,2-diazepine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain indene rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 2h-indene ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain benzofuran rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain isobenzofuran rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is benzo-b-thiophene ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain benzo-c-thiophene rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is indole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 3h-indole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1h-indole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is indazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is benzisoxazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain benzoxazole rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 2,1-benzisoxazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is naphthalene ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is octahydronaphthalene ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 2h-1-benzopyran ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 4h-1-benzopyran-4-one ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 3h-2-benzopyran-1-one ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain quinoline rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain isoquinoline rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is cinnoline ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is quinazoline ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1,7-napththyridine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,5-napththridine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 1,6-napthyridine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 2h-1,4-benzoxazine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is 4h-1,3-benzoxazine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain anthracene rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is phenanthrene ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain phenalene rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain fluorene rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is carbazole ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is xanthene ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +is acridine ring present | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain norpinane rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain 7h-purine rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +does the molecule contain steroid-ring-system rin | 0.0000 | COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O +total number of single bonds | 9.0000 | C#CC#CCC(N)=O +total number of double bonds | 1.0000 | C#CC#CCC(N)=O +number of triple bonds | 2.0000 | C#CC#CCC(N)=O +number of quadruple bonds | 0.0000 | C#CC#CCC(N)=O +quintuple bonds count | 0.0000 | C#CC#CCC(N)=O +number of hextuple bonds | 0.0000 | C#CC#CCC(N)=O +number of one and a half bonds | 0.0000 | C#CC#CCC(N)=O +total number of two and a half bonds | 0.0000 | C#CC#CCC(N)=O +three and a half bonds count | 0.0000 | C#CC#CCC(N)=O +total number of four and a half bonds | 0.0000 | C#CC#CCC(N)=O +number of five and a half bonds | 0.0000 | C#CC#CCC(N)=O +number of aromatic bonds | 0.0000 | C#CC#CCC(N)=O +total number of ionic bonds | 0.0000 | C#CC#CCC(N)=O +total number of hydrogen bonds | 0.0000 | C#CC#CCC(N)=O +three-center bonds count | 0.0000 | C#CC#CCC(N)=O +dative one-electron bonds count | 0.0000 | C#CC#CCC(N)=O +number of dative two-electron bonds | 0.0000 | C#CC#CCC(N)=O +total number of zero-order bonds | 0.0000 | C#CC#CCC(N)=O +bonds count | 12.0000 | C#CC#CCC(N)=O +total number of rotable bonds | 1.0000 | C#CC#CCC(N)=O +number of valence electrons | 40.0000 | C#CC#CCC(N)=O +molecular weight | 0.0292 | C#CC#CCC(N)=O +carbon atoms ratio | 0.4615 | C#CC#CCC(N)=O +ratio of hydrogen atoms | 0.3846 | C#CC#CCC(N)=O +ratio of nitrogen atoms | 0.0769 | C#CC#CCC(N)=O +percent of oxygen atoms | 0.0769 | C#CC#CCC(N)=O +carbon atoms count | 6.0000 | C#CC#CCC(N)=O +total number of hydrogen atoms | 5.0000 | C#CC#CCC(N)=O +total number of nitrogen atoms | 1.0000 | C#CC#CCC(N)=O +oxygen atoms count | 1.0000 | C#CC#CCC(N)=O +atoms count | 13.0000 | C#CC#CCC(N)=O +number of hydrogen bond acceptors | 1.0000 | C#CC#CCC(N)=O +total number of hydrogen bond donors | 1.0000 | C#CC#CCC(N)=O +first PMI | 0.0004 | C#CC#CCC(N)=O +2nd principal moments ratio | 0.0008 | C#CC#CCC(N)=O +third principal moments ratio | 0.0008 | C#CC#CCC(N)=O +asphericity of a molecule | 0.6985 | C#CC#CCC(N)=O +eccentricity | 0.9935 | C#CC#CCC(N)=O +first NPR | 0.1136 | C#CC#CCC(N)=O +second normalized principal moments ratio | 0.9458 | C#CC#CCC(N)=O +root-mean-square distance of the atoms from its center of mass | 2.5635 | C#CC#CCC(N)=O +spherocity index | 0.1096 | C#CC#CCC(N)=O +unique canonical carbon rankings | 6.0000 | C#CC#CCC(N)=O +unique canonical hydrogen rankings | 3.0000 | C#CC#CCC(N)=O +number of unique environments for nitrogen | 1.0000 | C#CC#CCC(N)=O +unique canonical oxygen rankings | 1.0000 | C#CC#CCC(N)=O +number of unique environments for phosphorus | 0.0000 | C#CC#CCC(N)=O +unique canonical sulfur rankings | 0.0000 | C#CC#CCC(N)=O +number of unique environments for fluorine | 0.0000 | C#CC#CCC(N)=O +number of unique environments for chlorine | 0.0000 | C#CC#CCC(N)=O +number of unique environments for bromine | 0.0000 | C#CC#CCC(N)=O +number of unique environments for iodine | 0.0000 | C#CC#CCC(N)=O +carboxyl group count | 0.0000 | C#CC#CCC(N)=O +carbonyl group count | 1.0000 | C#CC#CCC(N)=O +number of C4H10O groups | 0.0000 | C#CC#CCC(N)=O +alkanol group count | 0.0000 | C#CC#CCC(N)=O +number of HSR groups | 0.0000 | C#CC#CCC(N)=O +number of halogen groups | 0.0000 | C#CC#CCC(N)=O +number of amine groups | 0.0000 | C#CC#CCC(N)=O +amide group count | 1.0000 | C#CC#CCC(N)=O +number of ketone groups | 0.0000 | C#CC#CCC(N)=O +does the molecule contain carboxyl group | 0.0000 | C#CC#CCC(N)=O +does the molecule contain carbonyl group | 1.0000 | C#CC#CCC(N)=O +does the molecule contain ether group | 0.0000 | C#CC#CCC(N)=O +does the molecule contain alkanol group | 0.0000 | C#CC#CCC(N)=O +is thiol group present | 0.0000 | C#CC#CCC(N)=O +is halogen group present | 0.0000 | C#CC#CCC(N)=O +is amine group present | 0.0000 | C#CC#CCC(N)=O +is amide group present | 1.0000 | C#CC#CCC(N)=O +is ketone group present | 0.0000 | C#CC#CCC(N)=O +number of cyclopropane rings | 0.0000 | C#CC#CCC(N)=O +spiropentane rings count | 0.0000 | C#CC#CCC(N)=O +number of cyclobutane rings | 0.0000 | C#CC#CCC(N)=O +number of cyclopentane rings | 0.0000 | C#CC#CCC(N)=O +number of furan rings | 0.0000 | C#CC#CCC(N)=O +thiophene rings count | 0.0000 | C#CC#CCC(N)=O +number of pyrrole rings | 0.0000 | C#CC#CCC(N)=O +number of 2h-pyrrole rings | 0.0000 | C#CC#CCC(N)=O +3h-pyrrole rings count | 0.0000 | C#CC#CCC(N)=O +pyrazole rings count | 0.0000 | C#CC#CCC(N)=O +number of 2h-imidazole rings | 0.0000 | C#CC#CCC(N)=O +number of 1,2,3-triazole rings | 0.0000 | C#CC#CCC(N)=O +1,2,4-triazole rings count | 0.0000 | C#CC#CCC(N)=O +number of 1,2-dithiole rings | 0.0000 | C#CC#CCC(N)=O +number of 1,3-dithiole rings | 0.0000 | C#CC#CCC(N)=O +3h-1,2-oxathiole rings count | 0.0000 | C#CC#CCC(N)=O +number of isoxazole rings | 0.0000 | C#CC#CCC(N)=O +number of oxazole rings | 0.0000 | C#CC#CCC(N)=O +thiazole rings count | 0.0000 | C#CC#CCC(N)=O +number of isothiazole rings | 0.0000 | C#CC#CCC(N)=O +number of 1,2,3-oxadiazole rings | 0.0000 | C#CC#CCC(N)=O +1,2,4-oxadiazole rings count | 0.0000 | C#CC#CCC(N)=O +number of 1,2,5-oxadiazole rings | 0.0000 | C#CC#CCC(N)=O +1,3,4-oxadiazole rings count | 0.0000 | C#CC#CCC(N)=O +number of 1,2,3,4-oxatriazole rings | 0.0000 | C#CC#CCC(N)=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | C#CC#CCC(N)=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | C#CC#CCC(N)=O +1,2,4-dioxazole rings count | 0.0000 | C#CC#CCC(N)=O +1,3,2-dioxazole rings count | 0.0000 | C#CC#CCC(N)=O +number of 1,3,4-dioxazole rings | 0.0000 | C#CC#CCC(N)=O +5h-1,2,5-oxathiazole rings count | 0.0000 | C#CC#CCC(N)=O +1,3-oxathiole rings count | 0.0000 | C#CC#CCC(N)=O +benzene rings count | 0.0000 | C#CC#CCC(N)=O +number of cyclohexane rings | 0.0000 | C#CC#CCC(N)=O +number of 2h-pyran rings | 0.0000 | C#CC#CCC(N)=O +number of 4h-pyran rings | 0.0000 | C#CC#CCC(N)=O +number of 2h-pyran-2-one rings | 0.0000 | C#CC#CCC(N)=O +number of 4h-pyran-4-one rings | 0.0000 | C#CC#CCC(N)=O +number of 1,2-dioxin rings | 0.0000 | C#CC#CCC(N)=O +number of 1,3-dioxin rings | 0.0000 | C#CC#CCC(N)=O +number of pyridine rings | 0.0000 | C#CC#CCC(N)=O +number of pyridazine rings | 0.0000 | C#CC#CCC(N)=O +number of pyrimidine rings | 0.0000 | C#CC#CCC(N)=O +pyrazine rings count | 0.0000 | C#CC#CCC(N)=O +number of piperazine rings | 0.0000 | C#CC#CCC(N)=O +number of 1,3,5-triazine rings | 0.0000 | C#CC#CCC(N)=O +number of 1,2,4-triazine rings | 0.0000 | C#CC#CCC(N)=O +1,2,3-triazine rings count | 0.0000 | C#CC#CCC(N)=O +number of 4h-1,2-oxazine rings | 0.0000 | C#CC#CCC(N)=O +number of 2h-1,3-oxazine rings | 0.0000 | C#CC#CCC(N)=O +6h-1,3-oxazine rings count | 0.0000 | C#CC#CCC(N)=O +6h-1,2-oxazine rings count | 0.0000 | C#CC#CCC(N)=O +1,4-oxazine rings count | 0.0000 | C#CC#CCC(N)=O +number of 2h-1,2-oxazine rings | 0.0000 | C#CC#CCC(N)=O +4h-1,4-oxazine rings count | 0.0000 | C#CC#CCC(N)=O +number of 1,2,5-oxathiazine rings | 0.0000 | C#CC#CCC(N)=O +1,2,6-oxathiazine rings count | 0.0000 | C#CC#CCC(N)=O +1,2,4-oxadiazine rings count | 0.0000 | C#CC#CCC(N)=O +number of 1,3,5-oxadiazine rings | 0.0000 | C#CC#CCC(N)=O +morpholine rings count | 0.0000 | C#CC#CCC(N)=O +azepine rings count | 0.0000 | C#CC#CCC(N)=O +number of oxepin rings | 0.0000 | C#CC#CCC(N)=O +thiepin rings count | 0.0000 | C#CC#CCC(N)=O +4h-1,2-diazepine rings count | 0.0000 | C#CC#CCC(N)=O +number of indene rings | 0.0000 | C#CC#CCC(N)=O +2h-indene rings count | 0.0000 | C#CC#CCC(N)=O +number of benzofuran rings | 0.0000 | C#CC#CCC(N)=O +isobenzofuran rings count | 0.0000 | C#CC#CCC(N)=O +number of benzo-b-thiophene rings | 0.0000 | C#CC#CCC(N)=O +number of benzo-c-thiophene rings | 0.0000 | C#CC#CCC(N)=O +number of indole rings | 0.0000 | C#CC#CCC(N)=O +3h-indole rings count | 0.0000 | C#CC#CCC(N)=O +1h-indole rings count | 0.0000 | C#CC#CCC(N)=O +number of cyclopenta-b-pyridine rings | 0.0000 | C#CC#CCC(N)=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | C#CC#CCC(N)=O +number of indazole rings | 0.0000 | C#CC#CCC(N)=O +benzisoxazole rings count | 0.0000 | C#CC#CCC(N)=O +benzoxazole rings count | 0.0000 | C#CC#CCC(N)=O +number of 2,1-benzisoxazole rings | 0.0000 | C#CC#CCC(N)=O +number of naphthalene rings | 0.0000 | C#CC#CCC(N)=O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | C#CC#CCC(N)=O +octahydronaphthalene rings count | 0.0000 | C#CC#CCC(N)=O +number of 2h-1-benzopyran rings | 0.0000 | C#CC#CCC(N)=O +2h-1-benzopyran-2-one rings count | 0.0000 | C#CC#CCC(N)=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | C#CC#CCC(N)=O +number of 1h-2-benzopyran-1-one rings | 0.0000 | C#CC#CCC(N)=O +number of 3h-2-benzopyran-1-one rings | 0.0000 | C#CC#CCC(N)=O +number of quinoline rings | 0.0000 | C#CC#CCC(N)=O +isoquinoline rings count | 0.0000 | C#CC#CCC(N)=O +number of cinnoline rings | 0.0000 | C#CC#CCC(N)=O +quinazoline rings count | 0.0000 | C#CC#CCC(N)=O +number of 1,8-napthyhridine rings | 0.0000 | C#CC#CCC(N)=O +number of 1,7-napththyridine rings | 0.0000 | C#CC#CCC(N)=O +1,5-napththridine rings count | 0.0000 | C#CC#CCC(N)=O +number of 1,6-napthyridine rings | 0.0000 | C#CC#CCC(N)=O +number of 2h-1,3-benzoxazine rings | 0.0000 | C#CC#CCC(N)=O +number of 2h-1,4-benzoxazine rings | 0.0000 | C#CC#CCC(N)=O +1h-2,3-benzoxazine rings count | 0.0000 | C#CC#CCC(N)=O +4h-3,1-benzoxazine rings count | 0.0000 | C#CC#CCC(N)=O +2h-1,2-benzoxazine rings count | 0.0000 | C#CC#CCC(N)=O +number of 4h-1,3-benzoxazine rings | 0.0000 | C#CC#CCC(N)=O +number of anthracene rings | 0.0000 | C#CC#CCC(N)=O +phenanthrene rings count | 0.0000 | C#CC#CCC(N)=O +phenalene rings count | 0.0000 | C#CC#CCC(N)=O +number of fluorene rings | 0.0000 | C#CC#CCC(N)=O +carbazole rings count | 0.0000 | C#CC#CCC(N)=O +number of xanthene rings | 0.0000 | C#CC#CCC(N)=O +number of acridine rings | 0.0000 | C#CC#CCC(N)=O +norpinane rings count | 0.0000 | C#CC#CCC(N)=O +7h-purine rings count | 0.0000 | C#CC#CCC(N)=O +number of steroid-ring-system rings | 0.0000 | C#CC#CCC(N)=O +is cyclopropane ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain spiropentane rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain cyclobutane rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain cyclopentane rin | 0.0000 | C#CC#CCC(N)=O +is furan ring present | 0.0000 | C#CC#CCC(N)=O +is thiophene ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain pyrrole rin | 0.0000 | C#CC#CCC(N)=O +is 2h-pyrrole ring present | 0.0000 | C#CC#CCC(N)=O +is 3h-pyrrole ring present | 0.0000 | C#CC#CCC(N)=O +is pyrazole ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 2h-imidazole rin | 0.0000 | C#CC#CCC(N)=O +is 1,2,3-triazole ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,2-dithiole rin | 0.0000 | C#CC#CCC(N)=O +is 1,3-dithiole ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain isoxazole rin | 0.0000 | C#CC#CCC(N)=O +is oxazole ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain thiazole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain isothiazole rin | 0.0000 | C#CC#CCC(N)=O +is 1,2,3-oxadiazole ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | C#CC#CCC(N)=O +is 1,3,2-dioxazole ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,3-oxathiole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain benzene rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain cyclohexane rin | 0.0000 | C#CC#CCC(N)=O +is 2h-pyran ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 4h-pyran rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | C#CC#CCC(N)=O +is 4h-pyran-4-one ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,2-dioxin rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,3-dioxin rin | 0.0000 | C#CC#CCC(N)=O +is pyridine ring present | 0.0000 | C#CC#CCC(N)=O +is pyridazine ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain pyrimidine rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain pyrazine rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain piperazine rin | 0.0000 | C#CC#CCC(N)=O +is 1,3,5-triazine ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,2,4-triazine rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,2,3-triazine rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | C#CC#CCC(N)=O +is 2h-1,3-oxazine ring present | 0.0000 | C#CC#CCC(N)=O +is 6h-1,3-oxazine ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | C#CC#CCC(N)=O +is 1,4-oxazine ring present | 0.0000 | C#CC#CCC(N)=O +is 2h-1,2-oxazine ring present | 0.0000 | C#CC#CCC(N)=O +is 4h-1,4-oxazine ring present | 0.0000 | C#CC#CCC(N)=O +is 1,2,5-oxathiazine ring present | 0.0000 | C#CC#CCC(N)=O +is 1,2,6-oxathiazine ring present | 0.0000 | C#CC#CCC(N)=O +is 1,2,4-oxadiazine ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain morpholine rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain azepine rin | 0.0000 | C#CC#CCC(N)=O +is oxepin ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain thiepin rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain indene rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 2h-indene rin | 0.0000 | C#CC#CCC(N)=O +is benzofuran ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain isobenzofuran rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | C#CC#CCC(N)=O +is benzo-c-thiophene ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain indole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 3h-indole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1h-indole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | C#CC#CCC(N)=O +is indazole ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain benzisoxazole rin | 0.0000 | C#CC#CCC(N)=O +is benzoxazole ring present | 0.0000 | C#CC#CCC(N)=O +is 2,1-benzisoxazole ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain naphthalene rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | C#CC#CCC(N)=O +is octahydronaphthalene ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | C#CC#CCC(N)=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | C#CC#CCC(N)=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | C#CC#CCC(N)=O +is quinoline ring present | 0.0000 | C#CC#CCC(N)=O +is isoquinoline ring present | 0.0000 | C#CC#CCC(N)=O +is cinnoline ring present | 0.0000 | C#CC#CCC(N)=O +is quinazoline ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1,7-napththyridine rin | 0.0000 | C#CC#CCC(N)=O +is 1,5-napththridine ring present | 0.0000 | C#CC#CCC(N)=O +is 1,6-napthyridine ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | C#CC#CCC(N)=O +is 4h-3,1-benzoxazine ring present | 0.0000 | C#CC#CCC(N)=O +is 2h-1,2-benzoxazine ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | C#CC#CCC(N)=O +is anthracene ring present | 0.0000 | C#CC#CCC(N)=O +is phenanthrene ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain phenalene rin | 0.0000 | C#CC#CCC(N)=O +is fluorene ring present | 0.0000 | C#CC#CCC(N)=O +does the molecule contain carbazole rin | 0.0000 | C#CC#CCC(N)=O +does the molecule contain xanthene rin | 0.0000 | C#CC#CCC(N)=O +is acridine ring present | 0.0000 | C#CC#CCC(N)=O +is norpinane ring present | 0.0000 | C#CC#CCC(N)=O +is 7h-purine ring present | 0.0000 | C#CC#CCC(N)=O +is steroid-ring-system ring present | 0.0000 | C#CC#CCC(N)=O +single bonds count | 10.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +total number of double bonds | 1.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of triple bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of quadruple bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +total number of quintuple bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of hextuple bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +total number of one and a half bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of two and a half bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of three and a half bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of four and a half bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of five and a half bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +aromatic bonds count | 5.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +total number of ionic bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +hydrogen bonds count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of three-center bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +dative one-electron bonds count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +dative two-electron bonds count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of zero-order bonds | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of bonds | 16.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +total number of rotable bonds | 3.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of valence electrons | 50.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +mass of a molecule | 0.0356 | C[NH2+]Cc1n[n-]c(=O)o1 +carbon atoms ratio | 0.2500 | C[NH2+]Cc1n[n-]c(=O)o1 +percent of hydrogen atoms | 0.4375 | C[NH2+]Cc1n[n-]c(=O)o1 +nitrogen atoms ratio | 0.1875 | C[NH2+]Cc1n[n-]c(=O)o1 +percent of oxygen atoms | 0.1250 | C[NH2+]Cc1n[n-]c(=O)o1 +carbon atoms count | 4.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of hydrogen atoms | 7.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +nitrogen atoms count | 3.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of oxygen atoms | 2.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of atoms | 16.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of hydrogen bond acceptors | 3.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of hydrogen bond donors | 1.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1st principal moments ratio | 0.0005 | C[NH2+]Cc1n[n-]c(=O)o1 +second principal moments ratio (PMI) | 0.0007 | C[NH2+]Cc1n[n-]c(=O)o1 +third PMI | 0.0007 | C[NH2+]Cc1n[n-]c(=O)o1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.6068 | C[NH2+]Cc1n[n-]c(=O)o1 +eccentricity of a molecule | 0.9880 | C[NH2+]Cc1n[n-]c(=O)o1 +first NPR | 0.1547 | C[NH2+]Cc1n[n-]c(=O)o1 +2nd normalized principal moments ratio | 0.9142 | C[NH2+]Cc1n[n-]c(=O)o1 +radius of gyration of a molecule | 2.1989 | C[NH2+]Cc1n[n-]c(=O)o1 +spherocity index of a molecule | 0.2634 | C[NH2+]Cc1n[n-]c(=O)o1 +unique canonical carbon rankings | 4.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of unique environments for hydrogen | 3.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +unique canonical nitrogen rankings | 3.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +unique canonical oxygen rankings | 2.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of unique environments for phosphorus | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of unique environments for sulfur | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +unique canonical fluorine rankings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +unique canonical chlorine rankings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of unique environments for bromine | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of unique environments for iodine | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +carboxyl group count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +carbonyl group count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of ether groups | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of alkanol groups | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of HSR groups | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +halogen group count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of amine groups | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of amide groups | 1.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of ketone groups | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain carboxyl group | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain carbonyl group | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is ether group present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is alkanol group present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is thiol group present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain halogen group | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain amine group | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain amide group | 1.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain ketone group | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of cyclopropane rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +spiropentane rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of cyclobutane rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +cyclopentane rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +furan rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of thiophene rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of pyrrole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +2h-pyrrole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +3h-pyrrole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +pyrazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +2h-imidazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,2,3-triazole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,2,4-triazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,2-dithiole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,3-dithiole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 3h-1,2-oxathiole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +isoxazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of oxazole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +thiazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +isothiazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,2,3-oxadiazole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,2,4-oxadiazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,2,5-oxadiazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,3,4-oxadiazole rings | 1.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,2,3,4-oxatriazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +3h-1,2,3-dioxazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,2,4-dioxazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,3,2-dioxazole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,3,4-dioxazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +5h-1,2,5-oxathiazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,3-oxathiole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of benzene rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of cyclohexane rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 2h-pyran rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 4h-pyran rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 2h-pyran-2-one rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 4h-pyran-4-one rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,2-dioxin rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,3-dioxin rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +pyridine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +pyridazine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +pyrimidine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of pyrazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of piperazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,3,5-triazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,2,4-triazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,2,3-triazine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +4h-1,2-oxazine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 2h-1,3-oxazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +6h-1,3-oxazine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 6h-1,2-oxazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,4-oxazine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 2h-1,2-oxazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 4h-1,4-oxazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,2,5-oxathiazine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,2,6-oxathiazine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,2,4-oxadiazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,3,5-oxadiazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of morpholine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of azepine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of oxepin rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +thiepin rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +4h-1,2-diazepine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of indene rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +2h-indene rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of benzofuran rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +isobenzofuran rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +benzo-b-thiophene rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +benzo-c-thiophene rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +indole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 3h-indole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1h-indole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +cyclopenta-b-pyridine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of indazole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +benzisoxazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +benzoxazole rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 2,1-benzisoxazole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +naphthalene rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of octahydronaphthalene rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +2h-1-benzopyran rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1h-2-benzopyran-1-one rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of quinoline rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of isoquinoline rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +cinnoline rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +quinazoline rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,8-napthyhridine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,7-napththyridine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +1,5-napththridine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1,6-napthyridine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +2h-1,3-benzoxazine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 2h-1,4-benzoxazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 1h-2,3-benzoxazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 4h-3,1-benzoxazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +2h-1,2-benzoxazine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 4h-1,3-benzoxazine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of anthracene rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +phenanthrene rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of phenalene rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of fluorene rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of carbazole rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +xanthene rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +acridine rings count | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of norpinane rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of 7h-purine rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +number of steroid-ring-system rings | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain cyclopropane rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain spiropentane rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is cyclobutane ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is cyclopentane ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain furan rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain thiophene rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is pyrrole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 2h-pyrrole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 3h-pyrrole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain pyrazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 2h-imidazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,2,3-triazole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,2,4-triazole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,2-dithiole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1,3-dithiole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 3h-1,2-oxathiole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is isoxazole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain oxazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain thiazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain isothiazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,2,3-oxadiazole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,2,5-oxadiazole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,3,4-oxadiazole ring present | 1.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,2,4-dioxazole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,3,2-dioxazole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,3,4-dioxazole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,3-oxathiole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is benzene ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain cyclohexane rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 2h-pyran ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 4h-pyran rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 2h-pyran-2-one ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1,2-dioxin rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1,3-dioxin rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain pyridine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain pyridazine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is pyrimidine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is pyrazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is piperazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,2,4-triazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 4h-1,2-oxazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 2h-1,3-oxazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 6h-1,3-oxazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 6h-1,2-oxazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,4-oxazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,2,6-oxathiazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,2,4-oxadiazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is morpholine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is azepine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain oxepin rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain thiepin rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 4h-1,2-diazepine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain indene rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 2h-indene rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is benzofuran ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is isobenzofuran ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is benzo-b-thiophene ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is benzo-c-thiophene ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain indole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 3h-indole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1h-indole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is cyclopenta-b-pyridine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain indazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain benzisoxazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain benzoxazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 2,1-benzisoxazole ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain naphthalene rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain octahydronaphthalene rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 2h-1-benzopyran ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is quinoline ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is isoquinoline ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain cinnoline rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain quinazoline rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,7-napththyridine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1,5-napththridine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 2h-1,3-benzoxazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 1h-2,3-benzoxazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 4h-3,1-benzoxazine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is anthracene ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain phenanthrene rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is phenalene ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is fluorene ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +does the molecule contain carbazole rin | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is xanthene ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is acridine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is norpinane ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is 7h-purine ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +is steroid-ring-system ring present | 0.0000 | C[NH2+]Cc1n[n-]c(=O)o1 +single bonds count | 46.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of double bonds | 3.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +triple bonds count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +total number of quadruple bonds | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of quintuple bonds | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of hextuple bonds | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of one and a half bonds | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +two and a half bonds count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +total number of three and a half bonds | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +total number of four and a half bonds | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of five and a half bonds | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +total number of aromatic bonds | 11.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +total number of ionic bonds | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +hydrogen bonds count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of three-center bonds | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +dative one-electron bonds count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +dative two-electron bonds count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +zero-order bonds count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of bonds | 60.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +total number of rotable bonds | 12.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +valence electrons count | 178.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +molecular weight | 0.1325 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +percent of carbon atoms | 0.3860 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +percent of hydrogen atoms | 0.4211 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +ratio of nitrogen atoms | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +percent of oxygen atoms | 0.1930 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +carbon atoms count | 22.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +hydrogen atoms count | 24.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +total number of nitrogen atoms | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of oxygen atoms | 11.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +total number of atoms | 57.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of hydrogen bond acceptors | 11.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +hydrogen bond donors count | 6.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +first PMI | 0.0149 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +2nd principal moments ratio | 0.0086 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +third PMI | 0.0105 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +the deviation of a surface or object from a perfect sphere | 0.2731 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +eccentricity of a molecule | 0.9451 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +first NPR | 0.3268 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +second normalized principal moments ratio | 0.8060 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +root-mean-square distance of the atoms from its center of mass | 4.4320 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +closeness to a perfect sphere | 0.2505 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +unique canonical carbon rankings | 20.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of unique environments for hydrogen | 19.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +unique canonical nitrogen rankings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of unique environments for oxygen | 11.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +unique canonical phosphorus rankings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +unique canonical sulfur rankings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of unique environments for fluorine | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +unique canonical chlorine rankings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of unique environments for bromine | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of unique environments for iodine | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +carboxyl group count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of CO groups | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of C4H10O groups | 3.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of alkanol groups | 6.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of HSR groups | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +halogen group count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +amine group count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of amide groups | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +ketone group count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is carboxyl group present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain carbonyl group | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain ether group | 1.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain alkanol group | 1.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is thiol group present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain halogen group | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain amine group | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain amide group | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is ketone group present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +cyclopropane rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +spiropentane rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +cyclobutane rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of cyclopentane rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of furan rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +thiophene rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of pyrrole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +2h-pyrrole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +3h-pyrrole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of pyrazole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 2h-imidazole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,2,3-triazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,2,4-triazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,2-dithiole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,3-dithiole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +3h-1,2-oxathiole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +isoxazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +oxazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +thiazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +isothiazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,2,3-oxadiazole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,2,4-oxadiazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,2,5-oxadiazole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,3,4-oxadiazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,2,3,4-oxatriazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +3h-1,2,3-dioxazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,2,4-dioxazole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,3,2-dioxazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,3,4-dioxazole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,3-oxathiole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +benzene rings count | 1.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of cyclohexane rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 2h-pyran rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 4h-pyran rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +2h-pyran-2-one rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +4h-pyran-4-one rings count | 1.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,2-dioxin rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,3-dioxin rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +pyridine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +pyridazine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +pyrimidine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of pyrazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +piperazine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,3,5-triazine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,2,4-triazine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,2,3-triazine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 4h-1,2-oxazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 2h-1,3-oxazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +6h-1,3-oxazine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 6h-1,2-oxazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,4-oxazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 2h-1,2-oxazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 4h-1,4-oxazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,2,5-oxathiazine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,2,6-oxathiazine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,2,4-oxadiazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,3,5-oxadiazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of morpholine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of azepine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +oxepin rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +thiepin rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +4h-1,2-diazepine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of indene rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 2h-indene rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of benzofuran rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +isobenzofuran rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of benzo-b-thiophene rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of benzo-c-thiophene rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of indole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +3h-indole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1h-indole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +cyclopenta-b-pyridine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of indazole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of benzisoxazole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of benzoxazole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +2,1-benzisoxazole rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +naphthalene rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of octahydronaphthalene rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 2h-1-benzopyran rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +2h-1-benzopyran-2-one rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +4h-1-benzopyran-4-one rings count | 1.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1h-2-benzopyran-1-one rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +3h-2-benzopyran-1-one rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of quinoline rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +isoquinoline rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +cinnoline rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +quinazoline rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,8-napthyhridine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1,7-napththyridine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,5-napththridine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 1,6-napthyridine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +1h-2,3-benzoxazine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +2h-1,2-benzoxazine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +4h-1,3-benzoxazine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of anthracene rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +phenanthrene rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +phenalene rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of fluorene rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of carbazole rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +xanthene rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +acridine rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +norpinane rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +number of 7h-purine rings | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +steroid-ring-system rings count | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain cyclopropane rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain spiropentane rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain cyclobutane rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is cyclopentane ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is furan ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain thiophene rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is pyrrole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 3h-pyrrole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is pyrazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 2h-imidazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2,3-triazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2,4-triazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2-dithiole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain isoxazole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is oxazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is thiazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is isothiazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2,5-oxadiazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,3,4-oxadiazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,3,2-dioxazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,3,4-dioxazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is benzene ring present | 1.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain cyclohexane rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 2h-pyran rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 4h-pyran ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 4h-pyran-4-one ring present | 1.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2-dioxin ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,3-dioxin ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is pyridine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is pyridazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain pyrimidine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is pyrazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is piperazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,3,5-triazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2,4-triazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2,3-triazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 2h-1,3-oxazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 6h-1,3-oxazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 6h-1,2-oxazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 4h-1,4-oxazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2,6-oxathiazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2,4-oxadiazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is morpholine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is azepine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain oxepin rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is thiepin ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is indene ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 2h-indene rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain benzofuran rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is isobenzofuran ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is benzo-c-thiophene ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is indole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 3h-indole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1h-indole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain indazole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is benzisoxazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain benzoxazole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain naphthalene rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is octahydronaphthalene ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 4h-1-benzopyran-4-one ring present | 1.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain quinoline rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain isoquinoline rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain cinnoline rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is quinazoline ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,8-napthyhridine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 1,5-napththridine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain anthracene rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain phenanthrene rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain phenalene rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is fluorene ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is carbazole ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is xanthene ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is acridine ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +is norpinane ring present | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain 7h-purine rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +does the molecule contain steroid-ring-system rin | 0.0000 | COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1 +total number of single bonds | 85.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +total number of double bonds | 2.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +triple bonds count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of quadruple bonds | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +total number of quintuple bonds | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +hextuple bonds count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +total number of one and a half bonds | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +two and a half bonds count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +three and a half bonds count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +total number of four and a half bonds | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +five and a half bonds count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of aromatic bonds | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +total number of ionic bonds | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +hydrogen bonds count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +three-center bonds count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +dative one-electron bonds count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +dative two-electron bonds count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +zero-order bonds count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of bonds | 87.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of rotable bonds | 18.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of valence electrons | 206.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +molecular mass | 0.1453 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +ratio of carbon atoms | 0.3452 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +percent of hydrogen atoms | 0.5714 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +ratio of nitrogen atoms | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +percent of oxygen atoms | 0.0833 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +carbon atoms count | 29.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of hydrogen atoms | 48.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +nitrogen atoms count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of oxygen atoms | 7.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +total number of atoms | 84.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +total number of hydrogen bond acceptors | 7.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of hydrogen bond donors | 5.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +first PMI | 0.0098 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +second PMI | 0.0155 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +third PMI | 0.0155 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +asphericity of a molecule | 0.4205 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +eccentricity of a molecule | 0.9892 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +first normalized principal moments ratio | 0.1467 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +second normalized principal moments ratio | 0.9873 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +radius of gyration of a molecule | 5.1442 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +spherocity index of a molecule | 0.2452 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +unique canonical carbon rankings | 28.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +unique canonical hydrogen rankings | 26.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of unique environments for nitrogen | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of unique environments for oxygen | 7.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +unique canonical phosphorus rankings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of unique environments for sulfur | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +unique canonical fluorine rankings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +unique canonical chlorine rankings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of unique environments for bromine | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +unique canonical iodine rankings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of carboxyl groups | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +carbonyl group count | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of C4H10O groups | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +alkanol group count | 5.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +thiol group count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of halogen groups | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +amine group count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +amide group count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +ketone group count | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain carboxyl group | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain carbonyl group | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is ether group present | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain alkanol group | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain thiol group | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain halogen group | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is amine group present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is amide group present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain ketone group | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of cyclopropane rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of spiropentane rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of cyclobutane rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of cyclopentane rings | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +furan rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +thiophene rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +pyrrole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 2h-pyrrole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +3h-pyrrole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of pyrazole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +2h-imidazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,2,3-triazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,2,4-triazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,2-dithiole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,3-dithiole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +3h-1,2-oxathiole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of isoxazole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of oxazole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of thiazole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +isothiazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,2,3-oxadiazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,2,4-oxadiazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,2,5-oxadiazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,3,4-oxadiazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,2,3,4-oxatriazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +3h-1,2,3-dioxazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,2,4-dioxazole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,3,2-dioxazole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,3,4-dioxazole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +5h-1,2,5-oxathiazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,3-oxathiole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +benzene rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +cyclohexane rings count | 2.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 2h-pyran rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 4h-pyran rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 2h-pyran-2-one rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +4h-pyran-4-one rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,2-dioxin rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,3-dioxin rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +pyridine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +pyridazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +pyrimidine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +pyrazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of piperazine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,3,5-triazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,2,4-triazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,2,3-triazine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +4h-1,2-oxazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +2h-1,3-oxazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +6h-1,3-oxazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 6h-1,2-oxazine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,4-oxazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +2h-1,2-oxazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +4h-1,4-oxazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,2,5-oxathiazine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,2,6-oxathiazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,2,4-oxadiazine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,3,5-oxadiazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +morpholine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +azepine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +oxepin rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +thiepin rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +4h-1,2-diazepine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +indene rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +2h-indene rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +benzofuran rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +isobenzofuran rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +benzo-b-thiophene rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of benzo-c-thiophene rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +indole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 3h-indole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1h-indole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of cyclopenta-b-pyridine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of indazole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +benzisoxazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of benzoxazole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +2,1-benzisoxazole rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of naphthalene rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of octahydronaphthalene rings | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +2h-1-benzopyran rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +4h-1-benzopyran-4-one rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1h-2-benzopyran-1-one rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +3h-2-benzopyran-1-one rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +quinoline rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +isoquinoline rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of cinnoline rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +quinazoline rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,8-napthyhridine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,7-napththyridine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1,5-napththridine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 1,6-napthyridine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 2h-1,3-benzoxazine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 2h-1,4-benzoxazine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +1h-2,3-benzoxazine rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 4h-3,1-benzoxazine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 2h-1,2-benzoxazine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 4h-1,3-benzoxazine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +anthracene rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of phenanthrene rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +phenalene rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +fluorene rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of carbazole rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +xanthene rings count | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of acridine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of norpinane rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of 7h-purine rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +number of steroid-ring-system rings | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain cyclopropane rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain spiropentane rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is cyclobutane ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain cyclopentane rin | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain furan rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is thiophene ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain pyrrole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 2h-pyrrole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 3h-pyrrole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain pyrazole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 2h-imidazole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,2,4-triazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1,2-dithiole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,3-dithiole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is isoxazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain oxazole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is thiazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is isothiazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,2,3-oxadiazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,2,4-oxadiazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,2,5-oxadiazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,3,4-oxadiazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,3,2-dioxazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,3,4-dioxazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain benzene rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain cyclohexane rin | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 2h-pyran rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 4h-pyran ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 2h-pyran-2-one ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,2-dioxin ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,3-dioxin ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain pyridine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain pyridazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain pyrimidine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is pyrazine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain piperazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,2,4-triazine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 4h-1,2-oxazine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,4-oxazine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 2h-1,2-oxazine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,2,4-oxadiazine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is morpholine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is azepine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain oxepin rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is thiepin ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 4h-1,2-diazepine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is indene ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 2h-indene rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is benzofuran ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain isobenzofuran rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is benzo-b-thiophene ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is benzo-c-thiophene ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is indole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 3h-indole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1h-indole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is cyclopenta-b-pyridine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is indazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is benzisoxazole ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain benzoxazole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is naphthalene ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain octahydronaphthalene rin | 1.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 2h-1-benzopyran ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain quinoline rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is isoquinoline ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain cinnoline rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain quinazoline rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,8-napthyhridine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,7-napththyridine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,5-napththridine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 1,6-napthyridine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 2h-1,4-benzoxazine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 4h-3,1-benzoxazine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain anthracene rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is phenanthrene ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is phenalene ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain fluorene rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain carbazole rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain xanthene rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain acridine rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +does the molecule contain norpinane rin | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is 7h-purine ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +is steroid-ring-system ring present | 0.0000 | CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C +total number of single bonds | 26.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of double bonds | 2.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of triple bonds | 1.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +quadruple bonds count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +total number of quintuple bonds | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of hextuple bonds | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +one and a half bonds count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of two and a half bonds | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of three and a half bonds | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +total number of four and a half bonds | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +five and a half bonds count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +aromatic bonds count | 11.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of ionic bonds | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +total number of hydrogen bonds | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of three-center bonds | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of dative one-electron bonds | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +dative two-electron bonds count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +zero-order bonds count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +total number of bonds | 40.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +total number of rotable bonds | 7.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +valence electrons count | 114.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +mass of a molecule | 0.0894 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +ratio of carbon atoms | 0.4103 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +percent of hydrogen atoms | 0.4359 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +nitrogen atoms ratio | 0.0769 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +oxygen atoms ratio | 0.0513 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +carbon atoms count | 16.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of hydrogen atoms | 17.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +nitrogen atoms count | 3.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +oxygen atoms count | 2.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +atoms count | 39.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +total number of hydrogen bond acceptors | 4.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +hydrogen bond donors count | 1.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1st principal moments ratio | 0.0076 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +second principal moments ratio (PMI) | 0.0027 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +third PMI | 0.0037 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.1715 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +eccentricity of a molecule | 0.8812 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1st normalized principal moments ratio | 0.4727 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +second NPR | 0.7106 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +root-mean-square distance of the atoms from its center of mass | 3.2434 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +closeness to a perfect sphere | 0.3804 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of unique environments for carbon | 14.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of unique environments for hydrogen | 7.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of unique environments for nitrogen | 3.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of unique environments for oxygen | 2.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of unique environments for phosphorus | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of unique environments for sulfur | 1.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of unique environments for fluorine | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of unique environments for chlorine | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +unique canonical bromine rankings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of unique environments for iodine | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of carboxyl groups | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +carbonyl group count | 1.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +ether group count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of alkanol groups | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of thiol groups | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of halogen groups | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of amine groups | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of amide groups | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +ketone group count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain carboxyl group | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain carbonyl group | 1.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is ether group present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is alkanol group present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is thiol group present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is halogen group present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain amine group | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is amide group present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain ketone group | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +cyclopropane rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +spiropentane rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of cyclobutane rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of cyclopentane rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of furan rings | 1.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +thiophene rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of pyrrole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 2h-pyrrole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 3h-pyrrole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +pyrazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +2h-imidazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,2,3-triazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,2,4-triazole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,2-dithiole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,3-dithiole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 3h-1,2-oxathiole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +isoxazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +oxazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of thiazole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +isothiazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,2,5-oxadiazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,3,4-oxadiazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +3h-1,2,3-dioxazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,2,4-dioxazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,3,2-dioxazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,3,4-dioxazole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,3-oxathiole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of benzene rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of cyclohexane rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +2h-pyran rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 4h-pyran rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +2h-pyran-2-one rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +4h-pyran-4-one rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,2-dioxin rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,3-dioxin rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +pyridine rings count | 1.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +pyridazine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of pyrimidine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +pyrazine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +piperazine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,3,5-triazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,2,4-triazine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,2,3-triazine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +4h-1,2-oxazine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 2h-1,3-oxazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 6h-1,3-oxazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +6h-1,2-oxazine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,4-oxazine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +2h-1,2-oxazine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 4h-1,4-oxazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,2,5-oxathiazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,2,6-oxathiazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,3,5-oxadiazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of morpholine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +azepine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of oxepin rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +thiepin rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 4h-1,2-diazepine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +indene rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 2h-indene rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +benzofuran rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +isobenzofuran rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of benzo-b-thiophene rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of benzo-c-thiophene rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +indole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 3h-indole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1h-indole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of cyclopenta-b-pyridine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of indazole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of benzisoxazole rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +benzoxazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +2,1-benzisoxazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of naphthalene rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +octahydronaphthalene rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 2h-1-benzopyran rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +2h-1-benzopyran-2-one rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +quinoline rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +isoquinoline rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +cinnoline rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +quinazoline rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,8-napthyhridine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 1,7-napththyridine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,5-napththridine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1,6-napthyridine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +2h-1,4-benzoxazine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +1h-2,3-benzoxazine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +anthracene rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of phenanthrene rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +phenalene rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of fluorene rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +carbazole rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of xanthene rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +acridine rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +norpinane rings count | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of 7h-purine rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of steroid-ring-system rings | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is cyclopropane ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is spiropentane ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain cyclobutane rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is cyclopentane ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is furan ring present | 1.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain thiophene rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is pyrrole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 2h-pyrrole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 3h-pyrrole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain pyrazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 2h-imidazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,2,3-triazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,2,4-triazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain isoxazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is oxazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is thiazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is isothiazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,2,3-oxadiazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,2,5-oxadiazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,3,4-oxadiazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,3,2-dioxazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,3-oxathiole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain benzene rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain cyclohexane rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 2h-pyran rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 4h-pyran rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 2h-pyran-2-one ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,2-dioxin ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain pyridine rin | 1.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is pyridazine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is pyrimidine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is pyrazine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain piperazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,3,5-triazine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 4h-1,2-oxazine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 2h-1,3-oxazine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 6h-1,3-oxazine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 6h-1,2-oxazine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,2,5-oxathiazine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,2,6-oxathiazine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is morpholine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain azepine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain oxepin rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is thiepin ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 4h-1,2-diazepine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain indene rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 2h-indene rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain benzofuran rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain isobenzofuran rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain indole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 3h-indole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1h-indole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is indazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain benzisoxazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain benzoxazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain naphthalene rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain quinoline rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain isoquinoline rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain cinnoline rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is quinazoline ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1,6-napthyridine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain anthracene rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain phenanthrene rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is phenalene ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is fluorene ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is carbazole ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is xanthene ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain acridine rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain norpinane rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +is 7h-purine ring present | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +does the molecule contain steroid-ring-system rin | 0.0000 | CCN(CC)C(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1 +number of single bonds | 20.0000 | CN=COCCC(C)O +double bonds count | 1.0000 | CN=COCCC(C)O +triple bonds count | 0.0000 | CN=COCCC(C)O +quadruple bonds count | 0.0000 | CN=COCCC(C)O +quintuple bonds count | 0.0000 | CN=COCCC(C)O +number of hextuple bonds | 0.0000 | CN=COCCC(C)O +total number of one and a half bonds | 0.0000 | CN=COCCC(C)O +two and a half bonds count | 0.0000 | CN=COCCC(C)O +number of three and a half bonds | 0.0000 | CN=COCCC(C)O +number of four and a half bonds | 0.0000 | CN=COCCC(C)O +number of five and a half bonds | 0.0000 | CN=COCCC(C)O +number of aromatic bonds | 0.0000 | CN=COCCC(C)O +total number of ionic bonds | 0.0000 | CN=COCCC(C)O +total number of hydrogen bonds | 0.0000 | CN=COCCC(C)O +total number of three-center bonds | 0.0000 | CN=COCCC(C)O +number of dative one-electron bonds | 0.0000 | CN=COCCC(C)O +dative two-electron bonds count | 0.0000 | CN=COCCC(C)O +number of zero-order bonds | 0.0000 | CN=COCCC(C)O +bonds count | 21.0000 | CN=COCCC(C)O +rotable bonds count | 6.0000 | CN=COCCC(C)O +valence electrons count | 54.0000 | CN=COCCC(C)O +molecular weight | 0.0362 | CN=COCCC(C)O +ratio of carbon atoms | 0.2727 | CN=COCCC(C)O +hydrogen atoms ratio | 0.5909 | CN=COCCC(C)O +nitrogen atoms ratio | 0.0455 | CN=COCCC(C)O +ratio of oxygen atoms | 0.0909 | CN=COCCC(C)O +total number of carbon atoms | 6.0000 | CN=COCCC(C)O +hydrogen atoms count | 13.0000 | CN=COCCC(C)O +total number of nitrogen atoms | 1.0000 | CN=COCCC(C)O +total number of oxygen atoms | 2.0000 | CN=COCCC(C)O +atoms count | 22.0000 | CN=COCCC(C)O +number of hydrogen bond acceptors | 3.0000 | CN=COCCC(C)O +number of hydrogen bond donors | 1.0000 | CN=COCCC(C)O +first PMI | 0.0006 | CN=COCCC(C)O +second principal moments ratio (PMI) | 0.0011 | CN=COCCC(C)O +third PMI | 0.0012 | CN=COCCC(C)O +the geometric deviation of a TRISO particle from a perfect sphere | 0.7113 | CN=COCCC(C)O +eccentricity | 0.9942 | CN=COCCC(C)O +first normalized principal moments ratio | 0.1079 | CN=COCCC(C)O +2nd normalized principal moments ratio | 0.9344 | CN=COCCC(C)O +radius of gyration of a molecule | 2.7632 | CN=COCCC(C)O +spherocity index | 0.1502 | CN=COCCC(C)O +unique canonical carbon rankings | 6.0000 | CN=COCCC(C)O +number of unique environments for hydrogen | 7.0000 | CN=COCCC(C)O +number of unique environments for nitrogen | 1.0000 | CN=COCCC(C)O +unique canonical oxygen rankings | 2.0000 | CN=COCCC(C)O +unique canonical phosphorus rankings | 0.0000 | CN=COCCC(C)O +unique canonical sulfur rankings | 0.0000 | CN=COCCC(C)O +unique canonical fluorine rankings | 0.0000 | CN=COCCC(C)O +unique canonical chlorine rankings | 0.0000 | CN=COCCC(C)O +number of unique environments for bromine | 0.0000 | CN=COCCC(C)O +unique canonical iodine rankings | 0.0000 | CN=COCCC(C)O +number of CHO2 groups | 0.0000 | CN=COCCC(C)O +number of carbonyl groups | 0.0000 | CN=COCCC(C)O +number of ether groups | 1.0000 | CN=COCCC(C)O +number of alkanol groups | 1.0000 | CN=COCCC(C)O +thiol group count | 0.0000 | CN=COCCC(C)O +number of halogen groups | 0.0000 | CN=COCCC(C)O +amine group count | 0.0000 | CN=COCCC(C)O +amide group count | 0.0000 | CN=COCCC(C)O +ketone group count | 0.0000 | CN=COCCC(C)O +does the molecule contain carboxyl group | 0.0000 | CN=COCCC(C)O +does the molecule contain carbonyl group | 0.0000 | CN=COCCC(C)O +does the molecule contain ether group | 1.0000 | CN=COCCC(C)O +does the molecule contain alkanol group | 1.0000 | CN=COCCC(C)O +is thiol group present | 0.0000 | CN=COCCC(C)O +is halogen group present | 0.0000 | CN=COCCC(C)O +does the molecule contain amine group | 0.0000 | CN=COCCC(C)O +does the molecule contain amide group | 0.0000 | CN=COCCC(C)O +does the molecule contain ketone group | 0.0000 | CN=COCCC(C)O +number of cyclopropane rings | 0.0000 | CN=COCCC(C)O +number of spiropentane rings | 0.0000 | CN=COCCC(C)O +cyclobutane rings count | 0.0000 | CN=COCCC(C)O +number of cyclopentane rings | 0.0000 | CN=COCCC(C)O +furan rings count | 0.0000 | CN=COCCC(C)O +thiophene rings count | 0.0000 | CN=COCCC(C)O +number of pyrrole rings | 0.0000 | CN=COCCC(C)O +number of 2h-pyrrole rings | 0.0000 | CN=COCCC(C)O +number of 3h-pyrrole rings | 0.0000 | CN=COCCC(C)O +number of pyrazole rings | 0.0000 | CN=COCCC(C)O +2h-imidazole rings count | 0.0000 | CN=COCCC(C)O +1,2,3-triazole rings count | 0.0000 | CN=COCCC(C)O +number of 1,2,4-triazole rings | 0.0000 | CN=COCCC(C)O +number of 1,2-dithiole rings | 0.0000 | CN=COCCC(C)O +1,3-dithiole rings count | 0.0000 | CN=COCCC(C)O +number of 3h-1,2-oxathiole rings | 0.0000 | CN=COCCC(C)O +isoxazole rings count | 0.0000 | CN=COCCC(C)O +number of oxazole rings | 0.0000 | CN=COCCC(C)O +thiazole rings count | 0.0000 | CN=COCCC(C)O +number of isothiazole rings | 0.0000 | CN=COCCC(C)O +number of 1,2,3-oxadiazole rings | 0.0000 | CN=COCCC(C)O +number of 1,2,4-oxadiazole rings | 0.0000 | CN=COCCC(C)O +1,2,5-oxadiazole rings count | 0.0000 | CN=COCCC(C)O +1,3,4-oxadiazole rings count | 0.0000 | CN=COCCC(C)O +number of 1,2,3,4-oxatriazole rings | 0.0000 | CN=COCCC(C)O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CN=COCCC(C)O +3h-1,2,3-dioxazole rings count | 0.0000 | CN=COCCC(C)O +1,2,4-dioxazole rings count | 0.0000 | CN=COCCC(C)O +1,3,2-dioxazole rings count | 0.0000 | CN=COCCC(C)O +1,3,4-dioxazole rings count | 0.0000 | CN=COCCC(C)O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CN=COCCC(C)O +1,3-oxathiole rings count | 0.0000 | CN=COCCC(C)O +number of benzene rings | 0.0000 | CN=COCCC(C)O +number of cyclohexane rings | 0.0000 | CN=COCCC(C)O +2h-pyran rings count | 0.0000 | CN=COCCC(C)O +4h-pyran rings count | 0.0000 | CN=COCCC(C)O +number of 2h-pyran-2-one rings | 0.0000 | CN=COCCC(C)O +number of 4h-pyran-4-one rings | 0.0000 | CN=COCCC(C)O +1,2-dioxin rings count | 0.0000 | CN=COCCC(C)O +1,3-dioxin rings count | 0.0000 | CN=COCCC(C)O +pyridine rings count | 0.0000 | CN=COCCC(C)O +number of pyridazine rings | 0.0000 | CN=COCCC(C)O +pyrimidine rings count | 0.0000 | CN=COCCC(C)O +number of pyrazine rings | 0.0000 | CN=COCCC(C)O +number of piperazine rings | 0.0000 | CN=COCCC(C)O +1,3,5-triazine rings count | 0.0000 | CN=COCCC(C)O +number of 1,2,4-triazine rings | 0.0000 | CN=COCCC(C)O +1,2,3-triazine rings count | 0.0000 | CN=COCCC(C)O +number of 4h-1,2-oxazine rings | 0.0000 | CN=COCCC(C)O +number of 2h-1,3-oxazine rings | 0.0000 | CN=COCCC(C)O +number of 6h-1,3-oxazine rings | 0.0000 | CN=COCCC(C)O +6h-1,2-oxazine rings count | 0.0000 | CN=COCCC(C)O +1,4-oxazine rings count | 0.0000 | CN=COCCC(C)O +number of 2h-1,2-oxazine rings | 0.0000 | CN=COCCC(C)O +number of 4h-1,4-oxazine rings | 0.0000 | CN=COCCC(C)O +1,2,5-oxathiazine rings count | 0.0000 | CN=COCCC(C)O +1,2,6-oxathiazine rings count | 0.0000 | CN=COCCC(C)O +1,2,4-oxadiazine rings count | 0.0000 | CN=COCCC(C)O +number of 1,3,5-oxadiazine rings | 0.0000 | CN=COCCC(C)O +morpholine rings count | 0.0000 | CN=COCCC(C)O +number of azepine rings | 0.0000 | CN=COCCC(C)O +oxepin rings count | 0.0000 | CN=COCCC(C)O +thiepin rings count | 0.0000 | CN=COCCC(C)O +number of 4h-1,2-diazepine rings | 0.0000 | CN=COCCC(C)O +number of indene rings | 0.0000 | CN=COCCC(C)O +2h-indene rings count | 0.0000 | CN=COCCC(C)O +number of benzofuran rings | 0.0000 | CN=COCCC(C)O +isobenzofuran rings count | 0.0000 | CN=COCCC(C)O +benzo-b-thiophene rings count | 0.0000 | CN=COCCC(C)O +benzo-c-thiophene rings count | 0.0000 | CN=COCCC(C)O +indole rings count | 0.0000 | CN=COCCC(C)O +3h-indole rings count | 0.0000 | CN=COCCC(C)O +1h-indole rings count | 0.0000 | CN=COCCC(C)O +cyclopenta-b-pyridine rings count | 0.0000 | CN=COCCC(C)O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CN=COCCC(C)O +indazole rings count | 0.0000 | CN=COCCC(C)O +number of benzisoxazole rings | 0.0000 | CN=COCCC(C)O +number of benzoxazole rings | 0.0000 | CN=COCCC(C)O +2,1-benzisoxazole rings count | 0.0000 | CN=COCCC(C)O +number of naphthalene rings | 0.0000 | CN=COCCC(C)O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CN=COCCC(C)O +octahydronaphthalene rings count | 0.0000 | CN=COCCC(C)O +2h-1-benzopyran rings count | 0.0000 | CN=COCCC(C)O +2h-1-benzopyran-2-one rings count | 0.0000 | CN=COCCC(C)O +4h-1-benzopyran-4-one rings count | 0.0000 | CN=COCCC(C)O +1h-2-benzopyran-1-one rings count | 0.0000 | CN=COCCC(C)O +number of 3h-2-benzopyran-1-one rings | 0.0000 | CN=COCCC(C)O +number of quinoline rings | 0.0000 | CN=COCCC(C)O +isoquinoline rings count | 0.0000 | CN=COCCC(C)O +cinnoline rings count | 0.0000 | CN=COCCC(C)O +quinazoline rings count | 0.0000 | CN=COCCC(C)O +1,8-napthyhridine rings count | 0.0000 | CN=COCCC(C)O +number of 1,7-napththyridine rings | 0.0000 | CN=COCCC(C)O +1,5-napththridine rings count | 0.0000 | CN=COCCC(C)O +1,6-napthyridine rings count | 0.0000 | CN=COCCC(C)O +2h-1,3-benzoxazine rings count | 0.0000 | CN=COCCC(C)O +2h-1,4-benzoxazine rings count | 0.0000 | CN=COCCC(C)O +1h-2,3-benzoxazine rings count | 0.0000 | CN=COCCC(C)O +number of 4h-3,1-benzoxazine rings | 0.0000 | CN=COCCC(C)O +2h-1,2-benzoxazine rings count | 0.0000 | CN=COCCC(C)O +4h-1,3-benzoxazine rings count | 0.0000 | CN=COCCC(C)O +number of anthracene rings | 0.0000 | CN=COCCC(C)O +number of phenanthrene rings | 0.0000 | CN=COCCC(C)O +number of phenalene rings | 0.0000 | CN=COCCC(C)O +number of fluorene rings | 0.0000 | CN=COCCC(C)O +number of carbazole rings | 0.0000 | CN=COCCC(C)O +number of xanthene rings | 0.0000 | CN=COCCC(C)O +acridine rings count | 0.0000 | CN=COCCC(C)O +norpinane rings count | 0.0000 | CN=COCCC(C)O +7h-purine rings count | 0.0000 | CN=COCCC(C)O +number of steroid-ring-system rings | 0.0000 | CN=COCCC(C)O +is cyclopropane ring present | 0.0000 | CN=COCCC(C)O +is spiropentane ring present | 0.0000 | CN=COCCC(C)O +is cyclobutane ring present | 0.0000 | CN=COCCC(C)O +is cyclopentane ring present | 0.0000 | CN=COCCC(C)O +is furan ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain thiophene rin | 0.0000 | CN=COCCC(C)O +is pyrrole ring present | 0.0000 | CN=COCCC(C)O +is 2h-pyrrole ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 3h-pyrrole rin | 0.0000 | CN=COCCC(C)O +is pyrazole ring present | 0.0000 | CN=COCCC(C)O +is 2h-imidazole ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,2,3-triazole rin | 0.0000 | CN=COCCC(C)O +is 1,2,4-triazole ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,2-dithiole rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,3-dithiole rin | 0.0000 | CN=COCCC(C)O +is 3h-1,2-oxathiole ring present | 0.0000 | CN=COCCC(C)O +is isoxazole ring present | 0.0000 | CN=COCCC(C)O +is oxazole ring present | 0.0000 | CN=COCCC(C)O +is thiazole ring present | 0.0000 | CN=COCCC(C)O +is isothiazole ring present | 0.0000 | CN=COCCC(C)O +is 1,2,3-oxadiazole ring present | 0.0000 | CN=COCCC(C)O +is 1,2,4-oxadiazole ring present | 0.0000 | CN=COCCC(C)O +is 1,2,5-oxadiazole ring present | 0.0000 | CN=COCCC(C)O +is 1,3,4-oxadiazole ring present | 0.0000 | CN=COCCC(C)O +is 1,2,3,4-oxatriazole ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CN=COCCC(C)O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CN=COCCC(C)O +is 1,3,2-dioxazole ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,3-oxathiole rin | 0.0000 | CN=COCCC(C)O +is benzene ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain cyclohexane rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 2h-pyran rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 4h-pyran rin | 0.0000 | CN=COCCC(C)O +is 2h-pyran-2-one ring present | 0.0000 | CN=COCCC(C)O +is 4h-pyran-4-one ring present | 0.0000 | CN=COCCC(C)O +is 1,2-dioxin ring present | 0.0000 | CN=COCCC(C)O +is 1,3-dioxin ring present | 0.0000 | CN=COCCC(C)O +is pyridine ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain pyridazine rin | 0.0000 | CN=COCCC(C)O +is pyrimidine ring present | 0.0000 | CN=COCCC(C)O +is pyrazine ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain piperazine rin | 0.0000 | CN=COCCC(C)O +is 1,3,5-triazine ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,2,4-triazine rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,2,3-triazine rin | 0.0000 | CN=COCCC(C)O +is 4h-1,2-oxazine ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CN=COCCC(C)O +is 6h-1,3-oxazine ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CN=COCCC(C)O +is 1,4-oxazine ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CN=COCCC(C)O +is 1,2,6-oxathiazine ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CN=COCCC(C)O +does the molecule contain morpholine rin | 0.0000 | CN=COCCC(C)O +does the molecule contain azepine rin | 0.0000 | CN=COCCC(C)O +does the molecule contain oxepin rin | 0.0000 | CN=COCCC(C)O +does the molecule contain thiepin rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CN=COCCC(C)O +is indene ring present | 0.0000 | CN=COCCC(C)O +is 2h-indene ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain benzofuran rin | 0.0000 | CN=COCCC(C)O +does the molecule contain isobenzofuran rin | 0.0000 | CN=COCCC(C)O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CN=COCCC(C)O +does the molecule contain benzo-c-thiophene rin | 0.0000 | CN=COCCC(C)O +does the molecule contain indole rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 3h-indole rin | 0.0000 | CN=COCCC(C)O +is 1h-indole ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CN=COCCC(C)O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CN=COCCC(C)O +does the molecule contain indazole rin | 0.0000 | CN=COCCC(C)O +does the molecule contain benzisoxazole rin | 0.0000 | CN=COCCC(C)O +is benzoxazole ring present | 0.0000 | CN=COCCC(C)O +is 2,1-benzisoxazole ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain naphthalene rin | 0.0000 | CN=COCCC(C)O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CN=COCCC(C)O +is octahydronaphthalene ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CN=COCCC(C)O +does the molecule contain quinoline rin | 0.0000 | CN=COCCC(C)O +does the molecule contain isoquinoline rin | 0.0000 | CN=COCCC(C)O +does the molecule contain cinnoline rin | 0.0000 | CN=COCCC(C)O +is quinazoline ring present | 0.0000 | CN=COCCC(C)O +is 1,8-napthyhridine ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,7-napththyridine rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,5-napththridine rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 1,6-napthyridine rin | 0.0000 | CN=COCCC(C)O +is 2h-1,3-benzoxazine ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CN=COCCC(C)O +is 1h-2,3-benzoxazine ring present | 0.0000 | CN=COCCC(C)O +is 4h-3,1-benzoxazine ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CN=COCCC(C)O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CN=COCCC(C)O +is anthracene ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain phenanthrene rin | 0.0000 | CN=COCCC(C)O +does the molecule contain phenalene rin | 0.0000 | CN=COCCC(C)O +is fluorene ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain carbazole rin | 0.0000 | CN=COCCC(C)O +does the molecule contain xanthene rin | 0.0000 | CN=COCCC(C)O +is acridine ring present | 0.0000 | CN=COCCC(C)O +is norpinane ring present | 0.0000 | CN=COCCC(C)O +is 7h-purine ring present | 0.0000 | CN=COCCC(C)O +does the molecule contain steroid-ring-system rin | 0.0000 | CN=COCCC(C)O +number of single bonds | 16.0000 | CCN(C=O)CC(N)=O +number of double bonds | 2.0000 | CCN(C=O)CC(N)=O +total number of triple bonds | 0.0000 | CCN(C=O)CC(N)=O +quadruple bonds count | 0.0000 | CCN(C=O)CC(N)=O +quintuple bonds count | 0.0000 | CCN(C=O)CC(N)=O +hextuple bonds count | 0.0000 | CCN(C=O)CC(N)=O +one and a half bonds count | 0.0000 | CCN(C=O)CC(N)=O +number of two and a half bonds | 0.0000 | CCN(C=O)CC(N)=O +three and a half bonds count | 0.0000 | CCN(C=O)CC(N)=O +four and a half bonds count | 0.0000 | CCN(C=O)CC(N)=O +number of five and a half bonds | 0.0000 | CCN(C=O)CC(N)=O +number of aromatic bonds | 0.0000 | CCN(C=O)CC(N)=O +total number of ionic bonds | 0.0000 | CCN(C=O)CC(N)=O +number of hydrogen bonds | 0.0000 | CCN(C=O)CC(N)=O +total number of three-center bonds | 0.0000 | CCN(C=O)CC(N)=O +number of dative one-electron bonds | 0.0000 | CCN(C=O)CC(N)=O +total number of dative two-electron bonds | 0.0000 | CCN(C=O)CC(N)=O +number of zero-order bonds | 0.0000 | CCN(C=O)CC(N)=O +number of bonds | 18.0000 | CCN(C=O)CC(N)=O +total number of rotable bonds | 4.0000 | CCN(C=O)CC(N)=O +valence electrons count | 52.0000 | CCN(C=O)CC(N)=O +molecular mass | 0.0359 | CCN(C=O)CC(N)=O +percent of carbon atoms | 0.2632 | CCN(C=O)CC(N)=O +hydrogen atoms ratio | 0.5263 | CCN(C=O)CC(N)=O +percent of nitrogen atoms | 0.1053 | CCN(C=O)CC(N)=O +oxygen atoms ratio | 0.1053 | CCN(C=O)CC(N)=O +number of carbon atoms | 5.0000 | CCN(C=O)CC(N)=O +number of hydrogen atoms | 10.0000 | CCN(C=O)CC(N)=O +number of nitrogen atoms | 2.0000 | CCN(C=O)CC(N)=O +number of oxygen atoms | 2.0000 | CCN(C=O)CC(N)=O +total number of atoms | 19.0000 | CCN(C=O)CC(N)=O +hydrogen bond acceptors count | 2.0000 | CCN(C=O)CC(N)=O +total number of hydrogen bond donors | 1.0000 | CCN(C=O)CC(N)=O +first principal moments ratio | 0.0011 | CCN(C=O)CC(N)=O +2nd principal moments ratio | 0.0006 | CCN(C=O)CC(N)=O +2nd principal moments ratio (PMI) | 0.0007 | CCN(C=O)CC(N)=O +asphericity of a molecule | 0.2230 | CCN(C=O)CC(N)=O +eccentricity of a molecule | 0.9411 | CCN(C=O)CC(N)=O +first normalized principal moments ratio | 0.3382 | CCN(C=O)CC(N)=O +second normalized principal moments ratio | 0.8330 | CCN(C=O)CC(N)=O +root-mean-square distance of the atoms from its center of mass | 2.2289 | CCN(C=O)CC(N)=O +closeness to a perfect sphere | 0.5062 | CCN(C=O)CC(N)=O +unique canonical carbon rankings | 5.0000 | CCN(C=O)CC(N)=O +number of unique environments for hydrogen | 5.0000 | CCN(C=O)CC(N)=O +unique canonical nitrogen rankings | 2.0000 | CCN(C=O)CC(N)=O +unique canonical oxygen rankings | 2.0000 | CCN(C=O)CC(N)=O +number of unique environments for phosphorus | 0.0000 | CCN(C=O)CC(N)=O +unique canonical sulfur rankings | 0.0000 | CCN(C=O)CC(N)=O +number of unique environments for fluorine | 0.0000 | CCN(C=O)CC(N)=O +unique canonical chlorine rankings | 0.0000 | CCN(C=O)CC(N)=O +unique canonical bromine rankings | 0.0000 | CCN(C=O)CC(N)=O +unique canonical iodine rankings | 0.0000 | CCN(C=O)CC(N)=O +number of CHO2 groups | 0.0000 | CCN(C=O)CC(N)=O +number of carbonyl groups | 2.0000 | CCN(C=O)CC(N)=O +ether group count | 0.0000 | CCN(C=O)CC(N)=O +alkanol group count | 0.0000 | CCN(C=O)CC(N)=O +number of thiol groups | 0.0000 | CCN(C=O)CC(N)=O +halogen group count | 0.0000 | CCN(C=O)CC(N)=O +amine group count | 0.0000 | CCN(C=O)CC(N)=O +amide group count | 1.0000 | CCN(C=O)CC(N)=O +number of ketone groups | 0.0000 | CCN(C=O)CC(N)=O +is carboxyl group present | 0.0000 | CCN(C=O)CC(N)=O +is carbonyl group present | 1.0000 | CCN(C=O)CC(N)=O +does the molecule contain ether group | 0.0000 | CCN(C=O)CC(N)=O +is alkanol group present | 0.0000 | CCN(C=O)CC(N)=O +is thiol group present | 0.0000 | CCN(C=O)CC(N)=O +is halogen group present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain amine group | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain amide group | 1.0000 | CCN(C=O)CC(N)=O +does the molecule contain ketone group | 0.0000 | CCN(C=O)CC(N)=O +cyclopropane rings count | 0.0000 | CCN(C=O)CC(N)=O +spiropentane rings count | 0.0000 | CCN(C=O)CC(N)=O +cyclobutane rings count | 0.0000 | CCN(C=O)CC(N)=O +number of cyclopentane rings | 0.0000 | CCN(C=O)CC(N)=O +furan rings count | 0.0000 | CCN(C=O)CC(N)=O +thiophene rings count | 0.0000 | CCN(C=O)CC(N)=O +number of pyrrole rings | 0.0000 | CCN(C=O)CC(N)=O +2h-pyrrole rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 3h-pyrrole rings | 0.0000 | CCN(C=O)CC(N)=O +pyrazole rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 2h-imidazole rings | 0.0000 | CCN(C=O)CC(N)=O +1,2,3-triazole rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 1,2,4-triazole rings | 0.0000 | CCN(C=O)CC(N)=O +number of 1,2-dithiole rings | 0.0000 | CCN(C=O)CC(N)=O +1,3-dithiole rings count | 0.0000 | CCN(C=O)CC(N)=O +3h-1,2-oxathiole rings count | 0.0000 | CCN(C=O)CC(N)=O +isoxazole rings count | 0.0000 | CCN(C=O)CC(N)=O +oxazole rings count | 0.0000 | CCN(C=O)CC(N)=O +thiazole rings count | 0.0000 | CCN(C=O)CC(N)=O +number of isothiazole rings | 0.0000 | CCN(C=O)CC(N)=O +number of 1,2,3-oxadiazole rings | 0.0000 | CCN(C=O)CC(N)=O +1,2,4-oxadiazole rings count | 0.0000 | CCN(C=O)CC(N)=O +1,2,5-oxadiazole rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 1,3,4-oxadiazole rings | 0.0000 | CCN(C=O)CC(N)=O +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCN(C=O)CC(N)=O +1,2,3,5-oxatriazole rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCN(C=O)CC(N)=O +1,2,4-dioxazole rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 1,3,2-dioxazole rings | 0.0000 | CCN(C=O)CC(N)=O +number of 1,3,4-dioxazole rings | 0.0000 | CCN(C=O)CC(N)=O +5h-1,2,5-oxathiazole rings count | 0.0000 | CCN(C=O)CC(N)=O +1,3-oxathiole rings count | 0.0000 | CCN(C=O)CC(N)=O +benzene rings count | 0.0000 | CCN(C=O)CC(N)=O +cyclohexane rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 2h-pyran rings | 0.0000 | CCN(C=O)CC(N)=O +number of 4h-pyran rings | 0.0000 | CCN(C=O)CC(N)=O +number of 2h-pyran-2-one rings | 0.0000 | CCN(C=O)CC(N)=O +number of 4h-pyran-4-one rings | 0.0000 | CCN(C=O)CC(N)=O +1,2-dioxin rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 1,3-dioxin rings | 0.0000 | CCN(C=O)CC(N)=O +pyridine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of pyridazine rings | 0.0000 | CCN(C=O)CC(N)=O +pyrimidine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of pyrazine rings | 0.0000 | CCN(C=O)CC(N)=O +piperazine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 1,3,5-triazine rings | 0.0000 | CCN(C=O)CC(N)=O +1,2,4-triazine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 1,2,3-triazine rings | 0.0000 | CCN(C=O)CC(N)=O +4h-1,2-oxazine rings count | 0.0000 | CCN(C=O)CC(N)=O +2h-1,3-oxazine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 6h-1,3-oxazine rings | 0.0000 | CCN(C=O)CC(N)=O +number of 6h-1,2-oxazine rings | 0.0000 | CCN(C=O)CC(N)=O +number of 1,4-oxazine rings | 0.0000 | CCN(C=O)CC(N)=O +2h-1,2-oxazine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 4h-1,4-oxazine rings | 0.0000 | CCN(C=O)CC(N)=O +1,2,5-oxathiazine rings count | 0.0000 | CCN(C=O)CC(N)=O +1,2,6-oxathiazine rings count | 0.0000 | CCN(C=O)CC(N)=O +1,2,4-oxadiazine rings count | 0.0000 | CCN(C=O)CC(N)=O +1,3,5-oxadiazine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of morpholine rings | 0.0000 | CCN(C=O)CC(N)=O +number of azepine rings | 0.0000 | CCN(C=O)CC(N)=O +oxepin rings count | 0.0000 | CCN(C=O)CC(N)=O +number of thiepin rings | 0.0000 | CCN(C=O)CC(N)=O +4h-1,2-diazepine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of indene rings | 0.0000 | CCN(C=O)CC(N)=O +number of 2h-indene rings | 0.0000 | CCN(C=O)CC(N)=O +number of benzofuran rings | 0.0000 | CCN(C=O)CC(N)=O +isobenzofuran rings count | 0.0000 | CCN(C=O)CC(N)=O +benzo-b-thiophene rings count | 0.0000 | CCN(C=O)CC(N)=O +benzo-c-thiophene rings count | 0.0000 | CCN(C=O)CC(N)=O +indole rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 3h-indole rings | 0.0000 | CCN(C=O)CC(N)=O +1h-indole rings count | 0.0000 | CCN(C=O)CC(N)=O +cyclopenta-b-pyridine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCN(C=O)CC(N)=O +number of indazole rings | 0.0000 | CCN(C=O)CC(N)=O +benzisoxazole rings count | 0.0000 | CCN(C=O)CC(N)=O +benzoxazole rings count | 0.0000 | CCN(C=O)CC(N)=O +2,1-benzisoxazole rings count | 0.0000 | CCN(C=O)CC(N)=O +naphthalene rings count | 0.0000 | CCN(C=O)CC(N)=O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCN(C=O)CC(N)=O +octahydronaphthalene rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 2h-1-benzopyran rings | 0.0000 | CCN(C=O)CC(N)=O +2h-1-benzopyran-2-one rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCN(C=O)CC(N)=O +1h-2-benzopyran-1-one rings count | 0.0000 | CCN(C=O)CC(N)=O +3h-2-benzopyran-1-one rings count | 0.0000 | CCN(C=O)CC(N)=O +number of quinoline rings | 0.0000 | CCN(C=O)CC(N)=O +isoquinoline rings count | 0.0000 | CCN(C=O)CC(N)=O +number of cinnoline rings | 0.0000 | CCN(C=O)CC(N)=O +quinazoline rings count | 0.0000 | CCN(C=O)CC(N)=O +1,8-napthyhridine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 1,7-napththyridine rings | 0.0000 | CCN(C=O)CC(N)=O +number of 1,5-napththridine rings | 0.0000 | CCN(C=O)CC(N)=O +number of 1,6-napthyridine rings | 0.0000 | CCN(C=O)CC(N)=O +number of 2h-1,3-benzoxazine rings | 0.0000 | CCN(C=O)CC(N)=O +number of 2h-1,4-benzoxazine rings | 0.0000 | CCN(C=O)CC(N)=O +1h-2,3-benzoxazine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of 4h-3,1-benzoxazine rings | 0.0000 | CCN(C=O)CC(N)=O +2h-1,2-benzoxazine rings count | 0.0000 | CCN(C=O)CC(N)=O +4h-1,3-benzoxazine rings count | 0.0000 | CCN(C=O)CC(N)=O +anthracene rings count | 0.0000 | CCN(C=O)CC(N)=O +phenanthrene rings count | 0.0000 | CCN(C=O)CC(N)=O +number of phenalene rings | 0.0000 | CCN(C=O)CC(N)=O +number of fluorene rings | 0.0000 | CCN(C=O)CC(N)=O +number of carbazole rings | 0.0000 | CCN(C=O)CC(N)=O +xanthene rings count | 0.0000 | CCN(C=O)CC(N)=O +acridine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of norpinane rings | 0.0000 | CCN(C=O)CC(N)=O +7h-purine rings count | 0.0000 | CCN(C=O)CC(N)=O +number of steroid-ring-system rings | 0.0000 | CCN(C=O)CC(N)=O +is cyclopropane ring present | 0.0000 | CCN(C=O)CC(N)=O +is spiropentane ring present | 0.0000 | CCN(C=O)CC(N)=O +is cyclobutane ring present | 0.0000 | CCN(C=O)CC(N)=O +is cyclopentane ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain furan rin | 0.0000 | CCN(C=O)CC(N)=O +is thiophene ring present | 0.0000 | CCN(C=O)CC(N)=O +is pyrrole ring present | 0.0000 | CCN(C=O)CC(N)=O +is 2h-pyrrole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 3h-pyrrole rin | 0.0000 | CCN(C=O)CC(N)=O +is pyrazole ring present | 0.0000 | CCN(C=O)CC(N)=O +is 2h-imidazole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCN(C=O)CC(N)=O +is 1,2,4-triazole ring present | 0.0000 | CCN(C=O)CC(N)=O +is 1,2-dithiole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,3-dithiole rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCN(C=O)CC(N)=O +is isoxazole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain oxazole rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain thiazole rin | 0.0000 | CCN(C=O)CC(N)=O +is isothiazole ring present | 0.0000 | CCN(C=O)CC(N)=O +is 1,2,3-oxadiazole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCN(C=O)CC(N)=O +is 1,2,5-oxadiazole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCN(C=O)CC(N)=O +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCN(C=O)CC(N)=O +is 1,3,4-dioxazole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCN(C=O)CC(N)=O +is 1,3-oxathiole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain benzene rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain cyclohexane rin | 0.0000 | CCN(C=O)CC(N)=O +is 2h-pyran ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 4h-pyran rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,2-dioxin rin | 0.0000 | CCN(C=O)CC(N)=O +is 1,3-dioxin ring present | 0.0000 | CCN(C=O)CC(N)=O +is pyridine ring present | 0.0000 | CCN(C=O)CC(N)=O +is pyridazine ring present | 0.0000 | CCN(C=O)CC(N)=O +is pyrimidine ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain pyrazine rin | 0.0000 | CCN(C=O)CC(N)=O +is piperazine ring present | 0.0000 | CCN(C=O)CC(N)=O +is 1,3,5-triazine ring present | 0.0000 | CCN(C=O)CC(N)=O +is 1,2,4-triazine ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCN(C=O)CC(N)=O +is 6h-1,3-oxazine ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCN(C=O)CC(N)=O +is 1,4-oxazine ring present | 0.0000 | CCN(C=O)CC(N)=O +is 2h-1,2-oxazine ring present | 0.0000 | CCN(C=O)CC(N)=O +is 4h-1,4-oxazine ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCN(C=O)CC(N)=O +is 1,2,6-oxathiazine ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCN(C=O)CC(N)=O +is 1,3,5-oxadiazine ring present | 0.0000 | CCN(C=O)CC(N)=O +is morpholine ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain azepine rin | 0.0000 | CCN(C=O)CC(N)=O +is oxepin ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain thiepin rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCN(C=O)CC(N)=O +is indene ring present | 0.0000 | CCN(C=O)CC(N)=O +is 2h-indene ring present | 0.0000 | CCN(C=O)CC(N)=O +is benzofuran ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain isobenzofuran rin | 0.0000 | CCN(C=O)CC(N)=O +is benzo-b-thiophene ring present | 0.0000 | CCN(C=O)CC(N)=O +is benzo-c-thiophene ring present | 0.0000 | CCN(C=O)CC(N)=O +is indole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 3h-indole rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1h-indole rin | 0.0000 | CCN(C=O)CC(N)=O +is cyclopenta-b-pyridine ring present | 0.0000 | CCN(C=O)CC(N)=O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCN(C=O)CC(N)=O +is indazole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain benzisoxazole rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain benzoxazole rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain naphthalene rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCN(C=O)CC(N)=O +is octahydronaphthalene ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCN(C=O)CC(N)=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain quinoline rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain isoquinoline rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain cinnoline rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain quinazoline rin | 0.0000 | CCN(C=O)CC(N)=O +is 1,8-napthyhridine ring present | 0.0000 | CCN(C=O)CC(N)=O +is 1,7-napththyridine ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 1,5-napththridine rin | 0.0000 | CCN(C=O)CC(N)=O +is 1,6-napthyridine ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCN(C=O)CC(N)=O +is 2h-1,4-benzoxazine ring present | 0.0000 | CCN(C=O)CC(N)=O +is 1h-2,3-benzoxazine ring present | 0.0000 | CCN(C=O)CC(N)=O +is 4h-3,1-benzoxazine ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCN(C=O)CC(N)=O +is anthracene ring present | 0.0000 | CCN(C=O)CC(N)=O +is phenanthrene ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain phenalene rin | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain fluorene rin | 0.0000 | CCN(C=O)CC(N)=O +is carbazole ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain xanthene rin | 0.0000 | CCN(C=O)CC(N)=O +is acridine ring present | 0.0000 | CCN(C=O)CC(N)=O +does the molecule contain norpinane rin | 0.0000 | CCN(C=O)CC(N)=O +is 7h-purine ring present | 0.0000 | CCN(C=O)CC(N)=O +is steroid-ring-system ring present | 0.0000 | CCN(C=O)CC(N)=O +single bonds count | 19.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of double bonds | 3.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of triple bonds | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +total number of quadruple bonds | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +total number of quintuple bonds | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +total number of hextuple bonds | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of one and a half bonds | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +two and a half bonds count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of three and a half bonds | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of four and a half bonds | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +total number of five and a half bonds | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of aromatic bonds | 6.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +ionic bonds count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +total number of hydrogen bonds | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of three-center bonds | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of dative one-electron bonds | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +dative two-electron bonds count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +zero-order bonds count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of bonds | 28.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +rotable bonds count | 2.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +total number of valence electrons | 80.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +molecular weight | 0.0602 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +carbon atoms ratio | 0.4615 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +hydrogen atoms ratio | 0.3846 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +ratio of nitrogen atoms | 0.0769 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +oxygen atoms ratio | 0.0769 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +carbon atoms count | 12.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of hydrogen atoms | 10.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of nitrogen atoms | 2.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of oxygen atoms | 2.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +total number of atoms | 26.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +hydrogen bond acceptors count | 4.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +total number of hydrogen bond donors | 4.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1st principal moments ratio | 0.0020 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +second principal moments ratio (PMI) | 0.0020 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +third PMI | 0.0024 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.5420 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +eccentricity of a molecule | 0.9822 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1st normalized principal moments ratio | 0.1880 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +second normalized principal moments ratio | 0.8128 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +RMS distance of the molecule's atoms from its center of mass | 3.0375 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +spherocity index | 0.0043 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of unique environments for carbon | 12.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +unique canonical hydrogen rankings | 10.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +unique canonical nitrogen rankings | 2.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +unique canonical oxygen rankings | 2.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +unique canonical phosphorus rankings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of unique environments for sulfur | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of unique environments for fluorine | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of unique environments for chlorine | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of unique environments for bromine | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of unique environments for iodine | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of carboxyl groups | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of carbonyl groups | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of C4H10O groups | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of alkanol groups | 2.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of HSR groups | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +halogen group count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of amine groups | 2.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +amide group count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +ketone group count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain carboxyl group | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is carbonyl group present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain ether group | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain alkanol group | 1.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain thiol group | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is halogen group present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is amine group present | 1.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is amide group present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is ketone group present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +cyclopropane rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +spiropentane rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of cyclobutane rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of cyclopentane rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of furan rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of thiophene rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of pyrrole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 2h-pyrrole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +3h-pyrrole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of pyrazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 2h-imidazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,3-triazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,4-triazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,2-dithiole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,3-dithiole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +3h-1,2-oxathiole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of isoxazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of oxazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of thiazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +isothiazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,3-oxadiazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,4-oxadiazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,5-oxadiazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,3,4-oxadiazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,3,4-oxatriazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +3h-1,2,3-dioxazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,4-dioxazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,3,2-dioxazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,3,4-dioxazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,3-oxathiole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of benzene rings | 1.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of cyclohexane rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +2h-pyran rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +4h-pyran rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 2h-pyran-2-one rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +4h-pyran-4-one rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2-dioxin rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,3-dioxin rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +pyridine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +pyridazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +pyrimidine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +pyrazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of piperazine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,3,5-triazine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,4-triazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,3-triazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +4h-1,2-oxazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 2h-1,3-oxazine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 6h-1,3-oxazine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +6h-1,2-oxazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,4-oxazine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 2h-1,2-oxazine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 4h-1,4-oxazine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,5-oxathiazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,6-oxathiazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,4-oxadiazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,3,5-oxadiazine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of morpholine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +azepine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of oxepin rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +thiepin rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 4h-1,2-diazepine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +indene rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 2h-indene rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +benzofuran rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of isobenzofuran rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of benzo-b-thiophene rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of benzo-c-thiophene rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of indole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 3h-indole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1h-indole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +cyclopenta-b-pyridine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of indazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of benzisoxazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +benzoxazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 2,1-benzisoxazole rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of naphthalene rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +octahydronaphthalene rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +2h-1-benzopyran rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of quinoline rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of isoquinoline rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +cinnoline rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of quinazoline rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,8-napthyhridine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,7-napththyridine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1,5-napththridine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +1,6-napthyridine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +2h-1,3-benzoxazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 2h-1,4-benzoxazine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 1h-2,3-benzoxazine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of 4h-3,1-benzoxazine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +2h-1,2-benzoxazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +4h-1,3-benzoxazine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of anthracene rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +phenanthrene rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +phenalene rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +fluorene rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +carbazole rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of xanthene rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of acridine rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +number of norpinane rings | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +7h-purine rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +steroid-ring-system rings count | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain cyclopropane rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain spiropentane rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is cyclobutane ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is cyclopentane ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain furan rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is thiophene ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is pyrrole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 2h-pyrrole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 3h-pyrrole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain pyrazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 2h-imidazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,2,3-triazole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,2,4-triazole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,2-dithiole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,3-dithiole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 3h-1,2-oxathiole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain isoxazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is oxazole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is thiazole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain isothiazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,2,5-oxadiazole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,3,4-oxadiazole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,3,2-dioxazole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,3-oxathiole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is benzene ring present | 1.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain cyclohexane rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 2h-pyran ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 4h-pyran ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,2-dioxin rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,3-dioxin ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is pyridine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain pyridazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is pyrimidine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is pyrazine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain piperazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,2,3-triazine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 4h-1,2-oxazine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 2h-1,3-oxazine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 6h-1,2-oxazine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,4-oxazine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 2h-1,2-oxazine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is morpholine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is azepine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is oxepin ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain thiepin rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 4h-1,2-diazepine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain indene rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 2h-indene ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is benzofuran ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain isobenzofuran rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is benzo-b-thiophene ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is benzo-c-thiophene ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain indole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 3h-indole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1h-indole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is cyclopenta-b-pyridine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is indazole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain benzisoxazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain benzoxazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 2,1-benzisoxazole ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is naphthalene ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is octahydronaphthalene ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 2h-1-benzopyran ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is quinoline ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain isoquinoline rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is cinnoline ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain quinazoline rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1,7-napththyridine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,5-napththridine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 2h-1,4-benzoxazine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 1h-2,3-benzoxazine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 2h-1,2-benzoxazine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain anthracene rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain phenanthrene rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain phenalene rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain fluorene rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain carbazole rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is xanthene ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain acridine rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain norpinane rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +is 7h-purine ring present | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +does the molecule contain steroid-ring-system rin | 0.0000 | OC1=C2Nc3cc(O)ccc3C=C2C=CN1 +total number of single bonds | 28.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +total number of double bonds | 3.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +triple bonds count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +quadruple bonds count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of quintuple bonds | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +hextuple bonds count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +total number of one and a half bonds | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of two and a half bonds | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +total number of three and a half bonds | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +total number of four and a half bonds | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of five and a half bonds | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +aromatic bonds count | 12.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +total number of ionic bonds | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +hydrogen bonds count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of three-center bonds | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of dative one-electron bonds | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of dative two-electron bonds | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of zero-order bonds | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +bonds count | 43.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +total number of rotable bonds | 7.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of valence electrons | 148.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +mass of a molecule | 0.1178 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +percent of carbon atoms | 0.4048 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +ratio of hydrogen atoms | 0.3333 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +nitrogen atoms ratio | 0.0714 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +percent of oxygen atoms | 0.0952 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +carbon atoms count | 17.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of hydrogen atoms | 14.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +total number of nitrogen atoms | 3.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +total number of oxygen atoms | 4.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of atoms | 42.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +hydrogen bond acceptors count | 5.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +total number of hydrogen bond donors | 2.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1st principal moments ratio | 0.0098 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +second PMI | 0.0105 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +2nd principal moments ratio (PMI) | 0.0116 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +the deviation of a surface or object from a perfect sphere | 0.3958 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +eccentricity | 0.9805 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +first NPR | 0.1966 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +2nd normalized principal moments ratio | 0.8969 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +RMS distance of the molecule's atoms from its center of mass | 4.8777 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +closeness to a perfect sphere | 0.1824 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +unique canonical carbon rankings | 17.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +unique canonical hydrogen rankings | 11.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +unique canonical nitrogen rankings | 3.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of unique environments for oxygen | 4.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of unique environments for phosphorus | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +unique canonical sulfur rankings | 1.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of unique environments for fluorine | 1.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +unique canonical chlorine rankings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of unique environments for bromine | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of unique environments for iodine | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of carboxyl groups | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of carbonyl groups | 2.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of C4H10O groups | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of alkanol groups | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of HSR groups | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +halogen group count | 3.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +amine group count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +amide group count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of ketone groups | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain carboxyl group | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain carbonyl group | 1.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain ether group | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is alkanol group present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is thiol group present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is halogen group present | 1.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is amine group present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain amide group | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain ketone group | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +cyclopropane rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of spiropentane rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of cyclobutane rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +cyclopentane rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of furan rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of thiophene rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of pyrrole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 2h-pyrrole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +3h-pyrrole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of pyrazole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +2h-imidazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,2,3-triazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,2,4-triazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,2-dithiole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1,3-dithiole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 3h-1,2-oxathiole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +isoxazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +oxazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +thiazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of isothiazole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1,2,3-oxadiazole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,2,4-oxadiazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,2,5-oxadiazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,3,4-oxadiazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,2,4-dioxazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,3,2-dioxazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,3,4-dioxazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,3-oxathiole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of benzene rings | 2.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of cyclohexane rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +2h-pyran rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +4h-pyran rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 2h-pyran-2-one rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +4h-pyran-4-one rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1,2-dioxin rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,3-dioxin rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of pyridine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +pyridazine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +pyrimidine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of pyrazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +piperazine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1,3,5-triazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1,2,4-triazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,2,3-triazine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 4h-1,2-oxazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +2h-1,3-oxazine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +6h-1,3-oxazine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +6h-1,2-oxazine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,4-oxazine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 2h-1,2-oxazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 4h-1,4-oxazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1,2,6-oxathiazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,2,4-oxadiazine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,3,5-oxadiazine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +morpholine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +azepine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +oxepin rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of thiepin rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 4h-1,2-diazepine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of indene rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +2h-indene rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +benzofuran rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of isobenzofuran rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +benzo-b-thiophene rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of benzo-c-thiophene rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +indole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 3h-indole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1h-indole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of indazole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of benzisoxazole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +benzoxazole rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 2,1-benzisoxazole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +naphthalene rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of octahydronaphthalene rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 2h-1-benzopyran rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +4h-1-benzopyran-4-one rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +quinoline rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +isoquinoline rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of cinnoline rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of quinazoline rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,8-napthyhridine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1,7-napththyridine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1,5-napththridine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +1,6-napthyridine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +2h-1,3-benzoxazine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +4h-1,3-benzoxazine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +anthracene rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of phenanthrene rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of phenalene rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +fluorene rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of carbazole rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of xanthene rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of acridine rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +number of norpinane rings | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +7h-purine rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +steroid-ring-system rings count | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is cyclopropane ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is spiropentane ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain cyclobutane rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain cyclopentane rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is furan ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain thiophene rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain pyrrole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is pyrazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 2h-imidazole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,2,4-triazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 3h-1,2-oxathiole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain isoxazole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is oxazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain thiazole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain isothiazole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,2,4-oxadiazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,2,4-dioxazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,3,2-dioxazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,3,4-dioxazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,3-oxathiole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is benzene ring present | 1.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain cyclohexane rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 2h-pyran ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 4h-pyran ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 4h-pyran-4-one ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,2-dioxin ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is pyridine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain pyridazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain pyrimidine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is pyrazine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain piperazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,3,5-triazine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,2,3-triazine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 2h-1,3-oxazine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,4-oxazine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,2,6-oxathiazine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is morpholine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain azepine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is oxepin ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain thiepin rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 4h-1,2-diazepine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain indene rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 2h-indene ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain benzofuran rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain isobenzofuran rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is benzo-c-thiophene ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain indole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 3h-indole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1h-indole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is cyclopenta-b-pyridine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is indazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain benzisoxazole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is benzoxazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 2,1-benzisoxazole ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain naphthalene rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 2h-1-benzopyran ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is quinoline ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain isoquinoline rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is cinnoline ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain quinazoline rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1,8-napthyhridine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is anthracene ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is phenanthrene ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain phenalene rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is fluorene ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain carbazole rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain xanthene rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain acridine rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is norpinane ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +is 7h-purine ring present | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 +total number of single bonds | 21.0000 | CC1C2C3CC(C3)N12 +total number of double bonds | 0.0000 | CC1C2C3CC(C3)N12 +triple bonds count | 0.0000 | CC1C2C3CC(C3)N12 +quadruple bonds count | 0.0000 | CC1C2C3CC(C3)N12 +number of quintuple bonds | 0.0000 | CC1C2C3CC(C3)N12 +number of hextuple bonds | 0.0000 | CC1C2C3CC(C3)N12 +number of one and a half bonds | 0.0000 | CC1C2C3CC(C3)N12 +total number of two and a half bonds | 0.0000 | CC1C2C3CC(C3)N12 +total number of three and a half bonds | 0.0000 | CC1C2C3CC(C3)N12 +four and a half bonds count | 0.0000 | CC1C2C3CC(C3)N12 +total number of five and a half bonds | 0.0000 | CC1C2C3CC(C3)N12 +aromatic bonds count | 0.0000 | CC1C2C3CC(C3)N12 +ionic bonds count | 0.0000 | CC1C2C3CC(C3)N12 +hydrogen bonds count | 0.0000 | CC1C2C3CC(C3)N12 +total number of three-center bonds | 0.0000 | CC1C2C3CC(C3)N12 +total number of dative one-electron bonds | 0.0000 | CC1C2C3CC(C3)N12 +number of dative two-electron bonds | 0.0000 | CC1C2C3CC(C3)N12 +total number of zero-order bonds | 0.0000 | CC1C2C3CC(C3)N12 +total number of bonds | 21.0000 | CC1C2C3CC(C3)N12 +number of rotable bonds | 1.0000 | CC1C2C3CC(C3)N12 +valence electrons count | 44.0000 | CC1C2C3CC(C3)N12 +molecular mass | 0.0298 | CC1C2C3CC(C3)N12 +ratio of carbon atoms | 0.3684 | CC1C2C3CC(C3)N12 +percent of hydrogen atoms | 0.5789 | CC1C2C3CC(C3)N12 +nitrogen atoms ratio | 0.0526 | CC1C2C3CC(C3)N12 +percent of oxygen atoms | 0.0000 | CC1C2C3CC(C3)N12 +number of carbon atoms | 7.0000 | CC1C2C3CC(C3)N12 +number of hydrogen atoms | 11.0000 | CC1C2C3CC(C3)N12 +nitrogen atoms count | 1.0000 | CC1C2C3CC(C3)N12 +total number of oxygen atoms | 0.0000 | CC1C2C3CC(C3)N12 +number of atoms | 19.0000 | CC1C2C3CC(C3)N12 +hydrogen bond acceptors count | 1.0000 | CC1C2C3CC(C3)N12 +hydrogen bond donors count | 0.0000 | CC1C2C3CC(C3)N12 +first PMI | 0.0005 | CC1C2C3CC(C3)N12 +second principal moments ratio (PMI) | 0.0004 | CC1C2C3CC(C3)N12 +2nd principal moments ratio (PMI) | 0.0004 | CC1C2C3CC(C3)N12 +the geometric deviation of a TRISO particle from a perfect sphere | 0.3518 | CC1C2C3CC(C3)N12 +eccentricity of a molecule | 0.9500 | CC1C2C3CC(C3)N12 +first NPR | 0.3124 | CC1C2C3CC(C3)N12 +2nd normalized principal moments ratio | 0.9904 | CC1C2C3CC(C3)N12 +radius of gyration of a molecule | 1.8270 | CC1C2C3CC(C3)N12 +closeness to a perfect sphere | 0.4033 | CC1C2C3CC(C3)N12 +unique canonical carbon rankings | 6.0000 | CC1C2C3CC(C3)N12 +unique canonical hydrogen rankings | 6.0000 | CC1C2C3CC(C3)N12 +number of unique environments for nitrogen | 1.0000 | CC1C2C3CC(C3)N12 +unique canonical oxygen rankings | 0.0000 | CC1C2C3CC(C3)N12 +number of unique environments for phosphorus | 0.0000 | CC1C2C3CC(C3)N12 +unique canonical sulfur rankings | 0.0000 | CC1C2C3CC(C3)N12 +number of unique environments for fluorine | 0.0000 | CC1C2C3CC(C3)N12 +number of unique environments for chlorine | 0.0000 | CC1C2C3CC(C3)N12 +unique canonical bromine rankings | 0.0000 | CC1C2C3CC(C3)N12 +number of unique environments for iodine | 0.0000 | CC1C2C3CC(C3)N12 +number of carboxyl groups | 0.0000 | CC1C2C3CC(C3)N12 +number of CO groups | 0.0000 | CC1C2C3CC(C3)N12 +number of C4H10O groups | 0.0000 | CC1C2C3CC(C3)N12 +alkanol group count | 0.0000 | CC1C2C3CC(C3)N12 +thiol group count | 0.0000 | CC1C2C3CC(C3)N12 +halogen group count | 0.0000 | CC1C2C3CC(C3)N12 +number of amine groups | 0.0000 | CC1C2C3CC(C3)N12 +number of amide groups | 0.0000 | CC1C2C3CC(C3)N12 +number of ketone groups | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain carboxyl group | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain carbonyl group | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain ether group | 0.0000 | CC1C2C3CC(C3)N12 +is alkanol group present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain thiol group | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain halogen group | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain amine group | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain amide group | 0.0000 | CC1C2C3CC(C3)N12 +is ketone group present | 0.0000 | CC1C2C3CC(C3)N12 +cyclopropane rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of spiropentane rings | 0.0000 | CC1C2C3CC(C3)N12 +number of cyclobutane rings | 1.0000 | CC1C2C3CC(C3)N12 +cyclopentane rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of furan rings | 0.0000 | CC1C2C3CC(C3)N12 +thiophene rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of pyrrole rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 2h-pyrrole rings | 0.0000 | CC1C2C3CC(C3)N12 +3h-pyrrole rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of pyrazole rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 2h-imidazole rings | 0.0000 | CC1C2C3CC(C3)N12 +1,2,3-triazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 1,2,4-triazole rings | 0.0000 | CC1C2C3CC(C3)N12 +1,2-dithiole rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 1,3-dithiole rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 3h-1,2-oxathiole rings | 0.0000 | CC1C2C3CC(C3)N12 +number of isoxazole rings | 0.0000 | CC1C2C3CC(C3)N12 +number of oxazole rings | 0.0000 | CC1C2C3CC(C3)N12 +thiazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +isothiazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +1,2,3-oxadiazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 1,2,4-oxadiazole rings | 0.0000 | CC1C2C3CC(C3)N12 +1,2,5-oxadiazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +1,3,4-oxadiazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +1,2,3,4-oxatriazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC1C2C3CC(C3)N12 +3h-1,2,3-dioxazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +1,2,4-dioxazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +1,3,2-dioxazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +1,3,4-dioxazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1C2C3CC(C3)N12 +1,3-oxathiole rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of benzene rings | 0.0000 | CC1C2C3CC(C3)N12 +cyclohexane rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 2h-pyran rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 4h-pyran rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 2h-pyran-2-one rings | 0.0000 | CC1C2C3CC(C3)N12 +4h-pyran-4-one rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 1,2-dioxin rings | 0.0000 | CC1C2C3CC(C3)N12 +1,3-dioxin rings count | 0.0000 | CC1C2C3CC(C3)N12 +pyridine rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of pyridazine rings | 0.0000 | CC1C2C3CC(C3)N12 +number of pyrimidine rings | 0.0000 | CC1C2C3CC(C3)N12 +number of pyrazine rings | 0.0000 | CC1C2C3CC(C3)N12 +number of piperazine rings | 0.0000 | CC1C2C3CC(C3)N12 +1,3,5-triazine rings count | 0.0000 | CC1C2C3CC(C3)N12 +1,2,4-triazine rings count | 0.0000 | CC1C2C3CC(C3)N12 +1,2,3-triazine rings count | 0.0000 | CC1C2C3CC(C3)N12 +4h-1,2-oxazine rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 2h-1,3-oxazine rings | 0.0000 | CC1C2C3CC(C3)N12 +6h-1,3-oxazine rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 6h-1,2-oxazine rings | 0.0000 | CC1C2C3CC(C3)N12 +1,4-oxazine rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 2h-1,2-oxazine rings | 0.0000 | CC1C2C3CC(C3)N12 +4h-1,4-oxazine rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 1,2,5-oxathiazine rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 1,2,6-oxathiazine rings | 0.0000 | CC1C2C3CC(C3)N12 +1,2,4-oxadiazine rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 1,3,5-oxadiazine rings | 0.0000 | CC1C2C3CC(C3)N12 +morpholine rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of azepine rings | 0.0000 | CC1C2C3CC(C3)N12 +oxepin rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of thiepin rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 4h-1,2-diazepine rings | 0.0000 | CC1C2C3CC(C3)N12 +indene rings count | 0.0000 | CC1C2C3CC(C3)N12 +2h-indene rings count | 0.0000 | CC1C2C3CC(C3)N12 +benzofuran rings count | 0.0000 | CC1C2C3CC(C3)N12 +isobenzofuran rings count | 0.0000 | CC1C2C3CC(C3)N12 +benzo-b-thiophene rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of benzo-c-thiophene rings | 0.0000 | CC1C2C3CC(C3)N12 +indole rings count | 0.0000 | CC1C2C3CC(C3)N12 +3h-indole rings count | 0.0000 | CC1C2C3CC(C3)N12 +1h-indole rings count | 0.0000 | CC1C2C3CC(C3)N12 +cyclopenta-b-pyridine rings count | 0.0000 | CC1C2C3CC(C3)N12 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of indazole rings | 0.0000 | CC1C2C3CC(C3)N12 +number of benzisoxazole rings | 0.0000 | CC1C2C3CC(C3)N12 +benzoxazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 2,1-benzisoxazole rings | 0.0000 | CC1C2C3CC(C3)N12 +naphthalene rings count | 0.0000 | CC1C2C3CC(C3)N12 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC1C2C3CC(C3)N12 +octahydronaphthalene rings count | 0.0000 | CC1C2C3CC(C3)N12 +2h-1-benzopyran rings count | 0.0000 | CC1C2C3CC(C3)N12 +2h-1-benzopyran-2-one rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC1C2C3CC(C3)N12 +quinoline rings count | 0.0000 | CC1C2C3CC(C3)N12 +isoquinoline rings count | 0.0000 | CC1C2C3CC(C3)N12 +cinnoline rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of quinazoline rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 1,8-napthyhridine rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 1,7-napththyridine rings | 0.0000 | CC1C2C3CC(C3)N12 +1,5-napththridine rings count | 0.0000 | CC1C2C3CC(C3)N12 +1,6-napthyridine rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC1C2C3CC(C3)N12 +2h-1,4-benzoxazine rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC1C2C3CC(C3)N12 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC1C2C3CC(C3)N12 +4h-1,3-benzoxazine rings count | 0.0000 | CC1C2C3CC(C3)N12 +anthracene rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of phenanthrene rings | 0.0000 | CC1C2C3CC(C3)N12 +phenalene rings count | 0.0000 | CC1C2C3CC(C3)N12 +number of fluorene rings | 0.0000 | CC1C2C3CC(C3)N12 +carbazole rings count | 0.0000 | CC1C2C3CC(C3)N12 +xanthene rings count | 0.0000 | CC1C2C3CC(C3)N12 +acridine rings count | 0.0000 | CC1C2C3CC(C3)N12 +norpinane rings count | 0.0000 | CC1C2C3CC(C3)N12 +7h-purine rings count | 0.0000 | CC1C2C3CC(C3)N12 +steroid-ring-system rings count | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain cyclopropane rin | 0.0000 | CC1C2C3CC(C3)N12 +is spiropentane ring present | 0.0000 | CC1C2C3CC(C3)N12 +is cyclobutane ring present | 1.0000 | CC1C2C3CC(C3)N12 +does the molecule contain cyclopentane rin | 0.0000 | CC1C2C3CC(C3)N12 +is furan ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain thiophene rin | 0.0000 | CC1C2C3CC(C3)N12 +is pyrrole ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain pyrazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 2h-imidazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC1C2C3CC(C3)N12 +is 3h-1,2-oxathiole ring present | 0.0000 | CC1C2C3CC(C3)N12 +is isoxazole ring present | 0.0000 | CC1C2C3CC(C3)N12 +is oxazole ring present | 0.0000 | CC1C2C3CC(C3)N12 +is thiazole ring present | 0.0000 | CC1C2C3CC(C3)N12 +is isothiazole ring present | 0.0000 | CC1C2C3CC(C3)N12 +is 1,2,3-oxadiazole ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC1C2C3CC(C3)N12 +is 1,3,4-oxadiazole ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC1C2C3CC(C3)N12 +is 1,3,4-dioxazole ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain benzene rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain cyclohexane rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 2h-pyran rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 4h-pyran rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC1C2C3CC(C3)N12 +is 4h-pyran-4-one ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,2-dioxin rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC1C2C3CC(C3)N12 +is pyridine ring present | 0.0000 | CC1C2C3CC(C3)N12 +is pyridazine ring present | 0.0000 | CC1C2C3CC(C3)N12 +is pyrimidine ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain pyrazine rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain piperazine rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC1C2C3CC(C3)N12 +is 1,2,4-triazine ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC1C2C3CC(C3)N12 +is 2h-1,3-oxazine ring present | 0.0000 | CC1C2C3CC(C3)N12 +is 6h-1,3-oxazine ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC1C2C3CC(C3)N12 +is 1,4-oxazine ring present | 0.0000 | CC1C2C3CC(C3)N12 +is 2h-1,2-oxazine ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC1C2C3CC(C3)N12 +is 1,2,5-oxathiazine ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC1C2C3CC(C3)N12 +is 1,2,4-oxadiazine ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain morpholine rin | 0.0000 | CC1C2C3CC(C3)N12 +is azepine ring present | 0.0000 | CC1C2C3CC(C3)N12 +is oxepin ring present | 0.0000 | CC1C2C3CC(C3)N12 +is thiepin ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC1C2C3CC(C3)N12 +is indene ring present | 0.0000 | CC1C2C3CC(C3)N12 +is 2h-indene ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain benzofuran rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain isobenzofuran rin | 0.0000 | CC1C2C3CC(C3)N12 +is benzo-b-thiophene ring present | 0.0000 | CC1C2C3CC(C3)N12 +is benzo-c-thiophene ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain indole rin | 0.0000 | CC1C2C3CC(C3)N12 +is 3h-indole ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1h-indole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC1C2C3CC(C3)N12 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC1C2C3CC(C3)N12 +is indazole ring present | 0.0000 | CC1C2C3CC(C3)N12 +is benzisoxazole ring present | 0.0000 | CC1C2C3CC(C3)N12 +is benzoxazole ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain naphthalene rin | 0.0000 | CC1C2C3CC(C3)N12 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC1C2C3CC(C3)N12 +is octahydronaphthalene ring present | 0.0000 | CC1C2C3CC(C3)N12 +is 2h-1-benzopyran ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC1C2C3CC(C3)N12 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC1C2C3CC(C3)N12 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC1C2C3CC(C3)N12 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain quinoline rin | 0.0000 | CC1C2C3CC(C3)N12 +is isoquinoline ring present | 0.0000 | CC1C2C3CC(C3)N12 +is cinnoline ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain quinazoline rin | 0.0000 | CC1C2C3CC(C3)N12 +is 1,8-napthyhridine ring present | 0.0000 | CC1C2C3CC(C3)N12 +is 1,7-napththyridine ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC1C2C3CC(C3)N12 +is 2h-1,4-benzoxazine ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC1C2C3CC(C3)N12 +is 2h-1,2-benzoxazine ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC1C2C3CC(C3)N12 +is anthracene ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain phenanthrene rin | 0.0000 | CC1C2C3CC(C3)N12 +is phenalene ring present | 0.0000 | CC1C2C3CC(C3)N12 +is fluorene ring present | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain carbazole rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain xanthene rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain acridine rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain norpinane rin | 0.0000 | CC1C2C3CC(C3)N12 +does the molecule contain 7h-purine rin | 0.0000 | CC1C2C3CC(C3)N12 +is steroid-ring-system ring present | 0.0000 | CC1C2C3CC(C3)N12 +single bonds count | 22.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of double bonds | 1.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +total number of triple bonds | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of quadruple bonds | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +quintuple bonds count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +total number of hextuple bonds | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +total number of one and a half bonds | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +two and a half bonds count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of three and a half bonds | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +four and a half bonds count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of five and a half bonds | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +aromatic bonds count | 17.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of ionic bonds | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of hydrogen bonds | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +total number of three-center bonds | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +total number of dative one-electron bonds | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +dative two-electron bonds count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +zero-order bonds count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +total number of bonds | 40.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +rotable bonds count | 3.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of valence electrons | 126.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +molecular mass | 0.0969 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +carbon atoms ratio | 0.4595 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +hydrogen atoms ratio | 0.3243 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +nitrogen atoms ratio | 0.0811 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +oxygen atoms ratio | 0.1081 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +carbon atoms count | 17.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of hydrogen atoms | 12.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of nitrogen atoms | 3.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of oxygen atoms | 4.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +total number of atoms | 37.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of hydrogen bond acceptors | 6.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of hydrogen bond donors | 1.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1st principal moments ratio | 0.0037 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +2nd principal moments ratio | 0.0092 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +2nd principal moments ratio (PMI) | 0.0095 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +asphericity of a molecule | 0.7569 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +eccentricity of a molecule | 0.9959 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +first NPR | 0.0910 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +second NPR | 0.9652 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +root-mean-square distance of the atoms from its center of mass | 4.8145 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +spherocity index of a molecule | 0.1339 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of unique environments for carbon | 15.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of unique environments for hydrogen | 9.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +unique canonical nitrogen rankings | 3.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of unique environments for oxygen | 4.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +unique canonical phosphorus rankings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of unique environments for sulfur | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +unique canonical fluorine rankings | 1.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of unique environments for chlorine | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +unique canonical bromine rankings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +unique canonical iodine rankings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +carboxyl group count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of carbonyl groups | 1.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of ether groups | 2.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of alkanol groups | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of HSR groups | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of halogen groups | 1.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of amine groups | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +amide group count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +ketone group count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is carboxyl group present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is carbonyl group present | 1.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is ether group present | 1.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain alkanol group | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain thiol group | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is halogen group present | 1.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain amine group | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is amide group present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is ketone group present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of cyclopropane rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of spiropentane rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +cyclobutane rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of cyclopentane rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of furan rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +thiophene rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of pyrrole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 2h-pyrrole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 3h-pyrrole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of pyrazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +2h-imidazole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,2,3-triazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,2,4-triazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,2-dithiole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,3-dithiole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +isoxazole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +oxazole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of thiazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of isothiazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1,3,4-oxadiazole rings count | 1.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1,2,4-dioxazole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1,3,2-dioxazole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1,3,4-dioxazole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1,3-oxathiole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of benzene rings | 2.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of cyclohexane rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 2h-pyran rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +4h-pyran rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +4h-pyran-4-one rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,2-dioxin rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,3-dioxin rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +pyridine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of pyridazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of pyrimidine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of pyrazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +piperazine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,3,5-triazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,2,4-triazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,2,3-triazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +6h-1,2-oxazine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,4-oxazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +morpholine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +azepine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +oxepin rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of thiepin rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of indene rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 2h-indene rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of benzofuran rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +isobenzofuran rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of benzo-b-thiophene rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of benzo-c-thiophene rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of indole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +3h-indole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1h-indole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of indazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of benzisoxazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +benzoxazole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +2,1-benzisoxazole rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +naphthalene rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of octahydronaphthalene rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +quinoline rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of isoquinoline rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of cinnoline rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of quinazoline rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +1,8-napthyhridine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,7-napththyridine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,5-napththridine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1,6-napthyridine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +anthracene rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +phenanthrene rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of phenalene rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +fluorene rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of carbazole rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +xanthene rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of acridine rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +norpinane rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +7h-purine rings count | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +number of steroid-ring-system rings | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is cyclopropane ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is spiropentane ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is furan ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is thiophene ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain pyrrole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 3h-pyrrole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is pyrazole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 2h-imidazole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain isoxazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is oxazole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain thiazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain isothiazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,3,4-oxadiazole ring present | 1.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,3-oxathiole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain benzene rin | 1.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is cyclohexane ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 2h-pyran ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain pyridine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain pyridazine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain pyrimidine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain pyrazine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is piperazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,2,3-triazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is morpholine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain azepine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is oxepin ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is thiepin ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is indene ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 2h-indene ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is benzofuran ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain indole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain indazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is benzisoxazole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is benzoxazole ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain naphthalene rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is octahydronaphthalene ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 2h-1-benzopyran ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is quinoline ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is cinnoline ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain quinazoline rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 1,5-napththridine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain anthracene rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is phenanthrene ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain phenalene rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is fluorene ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain carbazole rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is xanthene ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain acridine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain norpinane rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +is steroid-ring-system ring present | 0.0000 | O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1 +single bonds count | 50.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of double bonds | 2.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of triple bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of quadruple bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +quintuple bonds count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of hextuple bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of one and a half bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of two and a half bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +three and a half bonds count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of four and a half bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of five and a half bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of aromatic bonds | 46.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of ionic bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +total number of hydrogen bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +three-center bonds count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of dative one-electron bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of dative two-electron bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +total number of zero-order bonds | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +bonds count | 98.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +total number of rotable bonds | 8.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +valence electrons count | 250.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +molecular weight | 0.1945 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +ratio of carbon atoms | 0.4889 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +hydrogen atoms ratio | 0.4222 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +nitrogen atoms ratio | 0.0889 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +ratio of oxygen atoms | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +carbon atoms count | 44.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +hydrogen atoms count | 38.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of nitrogen atoms | 8.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of oxygen atoms | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +total number of atoms | 90.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +hydrogen bond acceptors count | 2.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +hydrogen bond donors count | 2.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +first PMI | 0.0598 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +2nd principal moments ratio | 0.0147 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +third principal moments ratio | 0.0274 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +the deviation of a surface or object from a perfect sphere | 0.2247 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +eccentricity of a molecule | 0.8634 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +first normalized principal moments ratio | 0.5045 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +second normalized principal moments ratio | 0.5314 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +radius of gyration of a molecule | 5.7815 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +spherocity index | 0.0865 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of unique environments for carbon | 9.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +unique canonical hydrogen rankings | 6.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +unique canonical nitrogen rankings | 3.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +unique canonical oxygen rankings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +unique canonical phosphorus rankings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of unique environments for sulfur | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of unique environments for fluorine | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of unique environments for chlorine | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of unique environments for bromine | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +unique canonical iodine rankings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of CHO2 groups | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of CO groups | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of ether groups | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of alkanol groups | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of HSR groups | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +halogen group count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +amine group count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +amide group count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +ketone group count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is carboxyl group present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain carbonyl group | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain ether group | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain alkanol group | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain thiol group | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is halogen group present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain amine group | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain amide group | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is ketone group present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +cyclopropane rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +spiropentane rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of cyclobutane rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +cyclopentane rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +furan rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of thiophene rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of pyrrole rings | 2.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +2h-pyrrole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +3h-pyrrole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of pyrazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 2h-imidazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,2,3-triazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,2,4-triazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,2-dithiole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,3-dithiole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +isoxazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of oxazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +thiazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of isothiazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,2,3-oxadiazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,2,4-oxadiazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,3,4-oxadiazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,3-oxathiole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +benzene rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +cyclohexane rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 2h-pyran rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 4h-pyran rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +2h-pyran-2-one rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 4h-pyran-4-one rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,2-dioxin rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,3-dioxin rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of pyridine rings | 4.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of pyridazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of pyrimidine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of pyrazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of piperazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,3,5-triazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,2,4-triazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,2,3-triazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +4h-1,2-oxazine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +6h-1,3-oxazine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,4-oxazine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +4h-1,4-oxazine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,2,6-oxathiazine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,2,4-oxadiazine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,3,5-oxadiazine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +morpholine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of azepine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +oxepin rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of thiepin rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of indene rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +2h-indene rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of benzofuran rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of isobenzofuran rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +benzo-b-thiophene rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +benzo-c-thiophene rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +indole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +3h-indole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1h-indole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of indazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +benzisoxazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +benzoxazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +2,1-benzisoxazole rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +naphthalene rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of octahydronaphthalene rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +2h-1-benzopyran rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +quinoline rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +isoquinoline rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +cinnoline rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +quinazoline rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,8-napthyhridine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,7-napththyridine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +1,5-napththridine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1,6-napthyridine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +anthracene rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of phenanthrene rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +phenalene rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of fluorene rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of carbazole rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +xanthene rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +acridine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of norpinane rings | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +7h-purine rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +steroid-ring-system rings count | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain cyclopropane rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain spiropentane rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain cyclobutane rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is cyclopentane ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is furan ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is thiophene ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is pyrrole ring present | 1.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is pyrazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2,4-triazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2-dithiole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,3-dithiole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain isoxazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain oxazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain thiazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain isothiazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,3-oxathiole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is benzene ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain cyclohexane rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 4h-pyran-4-one ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2-dioxin ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain pyridine rin | 1.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is pyridazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain pyrimidine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain pyrazine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is piperazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2,4-triazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2,3-triazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain morpholine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain azepine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain oxepin rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is thiepin ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is indene ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 2h-indene rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain benzofuran rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is isobenzofuran ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is benzo-c-thiophene ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain indole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 3h-indole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1h-indole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain indazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is benzisoxazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain benzoxazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is naphthalene ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain quinoline rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain isoquinoline rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is cinnoline ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain quinazoline rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,8-napthyhridine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 1,6-napthyridine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain anthracene rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain phenanthrene rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is phenalene ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is fluorene ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is carbazole ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is xanthene ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +does the molecule contain acridine rin | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is norpinane ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is 7h-purine ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +is steroid-ring-system ring present | 0.0000 | C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 +number of single bonds | 41.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of double bonds | 1.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +triple bonds count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of quadruple bonds | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +quintuple bonds count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +total number of hextuple bonds | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +total number of one and a half bonds | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +total number of two and a half bonds | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +total number of three and a half bonds | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of four and a half bonds | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +five and a half bonds count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +aromatic bonds count | 6.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +total number of ionic bonds | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of hydrogen bonds | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +three-center bonds count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +dative one-electron bonds count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +total number of dative two-electron bonds | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of zero-order bonds | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +total number of bonds | 48.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +total number of rotable bonds | 14.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +total number of valence electrons | 120.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +molecular mass | 0.0889 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +carbon atoms ratio | 0.3125 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +percent of hydrogen atoms | 0.5625 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +nitrogen atoms ratio | 0.0625 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +oxygen atoms ratio | 0.0417 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of carbon atoms | 15.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of hydrogen atoms | 27.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +nitrogen atoms count | 3.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +total number of oxygen atoms | 2.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +atoms count | 48.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +total number of hydrogen bond acceptors | 5.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of hydrogen bond donors | 2.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +first principal moments ratio | 0.0050 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +second PMI | 0.0068 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +2nd principal moments ratio (PMI) | 0.0069 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +the geometric deviation of a TRISO particle from a perfect sphere | 0.5969 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +eccentricity | 0.9862 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1st normalized principal moments ratio | 0.1655 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +second normalized principal moments ratio | 0.9717 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +RMS distance of the molecule's atoms from its center of mass | 4.3825 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +closeness to a perfect sphere | 0.1706 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of unique environments for carbon | 13.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of unique environments for hydrogen | 11.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of unique environments for nitrogen | 3.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +unique canonical oxygen rankings | 2.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +unique canonical phosphorus rankings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +unique canonical sulfur rankings | 1.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +unique canonical fluorine rankings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +unique canonical chlorine rankings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of unique environments for bromine | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +unique canonical iodine rankings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of CHO2 groups | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +carbonyl group count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +ether group count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of alkanol groups | 1.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +thiol group count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +halogen group count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of amine groups | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +amide group count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +ketone group count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is carboxyl group present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain carbonyl group | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is ether group present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain alkanol group | 1.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is thiol group present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is halogen group present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is amine group present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is amide group present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain ketone group | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of cyclopropane rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of spiropentane rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of cyclobutane rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of cyclopentane rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of furan rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of thiophene rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +pyrrole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 2h-pyrrole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 3h-pyrrole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +pyrazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +2h-imidazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,2,3-triazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,2,4-triazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,2-dithiole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,3-dithiole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +3h-1,2-oxathiole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of isoxazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of oxazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +thiazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of isothiazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,2,3-oxadiazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,2,4-oxadiazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,2,5-oxadiazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,3,4-oxadiazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,2,3,4-oxatriazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,2,3,5-oxatriazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,2,4-dioxazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,3,2-dioxazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,3,4-dioxazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,3-oxathiole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +benzene rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +cyclohexane rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +2h-pyran rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +4h-pyran rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 2h-pyran-2-one rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 4h-pyran-4-one rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,2-dioxin rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,3-dioxin rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of pyridine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +pyridazine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +pyrimidine rings count | 1.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of pyrazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +piperazine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,3,5-triazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,2,4-triazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,2,3-triazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +4h-1,2-oxazine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +2h-1,3-oxazine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +6h-1,3-oxazine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 6h-1,2-oxazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,4-oxazine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 2h-1,2-oxazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 4h-1,4-oxazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,2,5-oxathiazine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,2,6-oxathiazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,2,4-oxadiazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,3,5-oxadiazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of morpholine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of azepine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of oxepin rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +thiepin rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +4h-1,2-diazepine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of indene rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +2h-indene rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +benzofuran rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +isobenzofuran rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +benzo-b-thiophene rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +benzo-c-thiophene rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +indole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 3h-indole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1h-indole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of cyclopenta-b-pyridine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of indazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +benzisoxazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of benzoxazole rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +2,1-benzisoxazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of naphthalene rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +octahydronaphthalene rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 2h-1-benzopyran rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1h-2-benzopyran-1-one rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +3h-2-benzopyran-1-one rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +quinoline rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of isoquinoline rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +cinnoline rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of quinazoline rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,8-napthyhridine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 1,7-napththyridine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,5-napththridine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1,6-napthyridine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 2h-1,3-benzoxazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +2h-1,4-benzoxazine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +1h-2,3-benzoxazine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +4h-3,1-benzoxazine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of 2h-1,2-benzoxazine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +4h-1,3-benzoxazine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of anthracene rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of phenanthrene rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +phenalene rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of fluorene rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +carbazole rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of xanthene rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of acridine rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +norpinane rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +7h-purine rings count | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of steroid-ring-system rings | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is cyclopropane ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is spiropentane ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is cyclobutane ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is cyclopentane ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is furan ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is thiophene ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain pyrrole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 2h-pyrrole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 3h-pyrrole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is pyrazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 2h-imidazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,2,3-triazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,2,4-triazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,2-dithiole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,3-dithiole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain isoxazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is oxazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is thiazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain isothiazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,2,5-oxadiazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,3,4-oxadiazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,2,4-dioxazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain benzene rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain cyclohexane rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 2h-pyran ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 4h-pyran ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 4h-pyran-4-one ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,2-dioxin rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,3-dioxin rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain pyridine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is pyridazine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain pyrimidine rin | 1.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain pyrazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain piperazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,2,4-triazine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,2,3-triazine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 6h-1,3-oxazine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,4-oxazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,2,4-oxadiazine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,3,5-oxadiazine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain morpholine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is azepine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is oxepin ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is thiepin ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain indene rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 2h-indene rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain benzofuran rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain isobenzofuran rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is benzo-c-thiophene ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is indole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 3h-indole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1h-indole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is cyclopenta-b-pyridine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain indazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is benzisoxazole ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain benzoxazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain naphthalene rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is octahydronaphthalene ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 2h-1-benzopyran ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is quinoline ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain isoquinoline rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain cinnoline rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is quinazoline ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,7-napththyridine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1,5-napththridine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 1,6-napthyridine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 2h-1,3-benzoxazine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 2h-1,4-benzoxazine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 4h-3,1-benzoxazine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 2h-1,2-benzoxazine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 4h-1,3-benzoxazine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is anthracene ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is phenanthrene ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain phenalene rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is fluorene ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain carbazole rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is xanthene ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is acridine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is norpinane ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +is 7h-purine ring present | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +does the molecule contain steroid-ring-system rin | 0.0000 | CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O +number of single bonds | 22.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +double bonds count | 2.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of triple bonds | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of quadruple bonds | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of quintuple bonds | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of hextuple bonds | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of one and a half bonds | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of two and a half bonds | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of three and a half bonds | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of four and a half bonds | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of five and a half bonds | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +aromatic bonds count | 12.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of ionic bonds | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +hydrogen bonds count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +three-center bonds count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +dative one-electron bonds count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of dative two-electron bonds | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +zero-order bonds count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of bonds | 36.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of rotable bonds | 5.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +valence electrons count | 120.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +molecular weight | 0.0917 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +percent of carbon atoms | 0.4571 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +hydrogen atoms ratio | 0.3429 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +ratio of nitrogen atoms | 0.0286 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +ratio of oxygen atoms | 0.0857 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of carbon atoms | 16.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of hydrogen atoms | 12.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of nitrogen atoms | 1.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of oxygen atoms | 3.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +total number of atoms | 35.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of hydrogen bond acceptors | 3.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of hydrogen bond donors | 1.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +first PMI | 0.0081 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +second principal moments ratio (PMI) | 0.0032 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +third principal moments ratio | 0.0043 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +asphericity of a molecule | 0.6644 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +eccentricity | 0.9016 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +first normalized principal moments ratio | 0.4326 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +2nd normalized principal moments ratio | 0.7239 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +radius of gyration of a molecule | 3.4213 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +spherocity index of a molecule | 0.2551 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +unique canonical carbon rankings | 16.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +unique canonical hydrogen rankings | 10.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +unique canonical nitrogen rankings | 1.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +unique canonical oxygen rankings | 3.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of unique environments for phosphorus | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +unique canonical sulfur rankings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of unique environments for fluorine | 3.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of unique environments for chlorine | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +unique canonical bromine rankings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of unique environments for iodine | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +carboxyl group count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of carbonyl groups | 2.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of ether groups | 1.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +alkanol group count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of HSR groups | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of halogen groups | 3.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of amine groups | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of amide groups | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of ketone groups | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain carboxyl group | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain carbonyl group | 1.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain ether group | 1.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain alkanol group | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain thiol group | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is halogen group present | 1.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is amine group present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain amide group | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is ketone group present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of cyclopropane rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of spiropentane rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of cyclobutane rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +cyclopentane rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of furan rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of thiophene rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +pyrrole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 2h-pyrrole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 3h-pyrrole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of pyrazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 2h-imidazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,2,3-triazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,2,4-triazole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,2-dithiole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,3-dithiole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +3h-1,2-oxathiole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of isoxazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of oxazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +thiazole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of isothiazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,2,3-oxadiazole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,2,4-oxadiazole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,2,5-oxadiazole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,2,4-dioxazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,3,2-dioxazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,3,4-dioxazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,3-oxathiole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +benzene rings count | 2.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of cyclohexane rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +2h-pyran rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +4h-pyran rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 2h-pyran-2-one rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +4h-pyran-4-one rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,2-dioxin rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,3-dioxin rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +pyridine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +pyridazine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of pyrimidine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +pyrazine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of piperazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,3,5-triazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,2,4-triazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,2,3-triazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 4h-1,2-oxazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +2h-1,3-oxazine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 6h-1,3-oxazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 6h-1,2-oxazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,4-oxazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 2h-1,2-oxazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 4h-1,4-oxazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,2,5-oxathiazine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,2,4-oxadiazine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +morpholine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of azepine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +oxepin rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +thiepin rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +4h-1,2-diazepine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +indene rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 2h-indene rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of benzofuran rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of isobenzofuran rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of benzo-b-thiophene rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +benzo-c-thiophene rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of indole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +3h-indole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1h-indole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +cyclopenta-b-pyridine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +indazole rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of benzisoxazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of benzoxazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 2,1-benzisoxazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +naphthalene rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +octahydronaphthalene rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +2h-1-benzopyran rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of quinoline rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +isoquinoline rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of cinnoline rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of quinazoline rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,8-napthyhridine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,7-napththyridine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +1,5-napththridine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1,6-napthyridine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +2h-1,3-benzoxazine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +2h-1,2-benzoxazine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of anthracene rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +phenanthrene rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of phenalene rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of fluorene rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of carbazole rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of xanthene rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of acridine rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +norpinane rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +7h-purine rings count | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +number of steroid-ring-system rings | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain cyclopropane rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is spiropentane ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is cyclobutane ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is cyclopentane ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is furan ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is thiophene ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain pyrrole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 2h-pyrrole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 3h-pyrrole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is pyrazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 2h-imidazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,2,3-triazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is isoxazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is oxazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is thiazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain isothiazole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,2,4-dioxazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,3,2-dioxazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,3,4-dioxazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is benzene ring present | 1.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is cyclohexane ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 2h-pyran rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 4h-pyran rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,2-dioxin ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is pyridine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain pyridazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain pyrimidine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is pyrazine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is piperazine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,3,5-triazine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 2h-1,3-oxazine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 6h-1,2-oxazine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 4h-1,4-oxazine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain morpholine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain azepine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is oxepin ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is thiepin ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 4h-1,2-diazepine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is indene ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 2h-indene ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain benzofuran rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is isobenzofuran ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is benzo-b-thiophene ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain indole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 3h-indole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1h-indole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain indazole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain benzisoxazole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain benzoxazole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 2,1-benzisoxazole ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain naphthalene rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is octahydronaphthalene ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is quinoline ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is isoquinoline ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain cinnoline rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is quinazoline ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,7-napththyridine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,5-napththridine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 1,6-napthyridine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain anthracene rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain phenanthrene rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain phenalene rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain fluorene rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain carbazole rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain xanthene rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain acridine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain norpinane rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +does the molecule contain 7h-purine rin | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +is steroid-ring-system ring present | 0.0000 | O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F +single bonds count | 24.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of double bonds | 2.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of triple bonds | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +quadruple bonds count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +total number of quintuple bonds | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of hextuple bonds | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +total number of one and a half bonds | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of two and a half bonds | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +three and a half bonds count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +four and a half bonds count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of five and a half bonds | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +aromatic bonds count | 12.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +total number of ionic bonds | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +hydrogen bonds count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +total number of three-center bonds | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of dative one-electron bonds | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +dative two-electron bonds count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of zero-order bonds | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of bonds | 38.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of rotable bonds | 5.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +valence electrons count | 108.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +mass of a molecule | 0.0805 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +ratio of carbon atoms | 0.4324 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +hydrogen atoms ratio | 0.4324 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +ratio of nitrogen atoms | 0.0541 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +percent of oxygen atoms | 0.0811 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +carbon atoms count | 16.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +hydrogen atoms count | 16.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of nitrogen atoms | 2.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of oxygen atoms | 3.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +total number of atoms | 37.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of hydrogen bond acceptors | 3.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of hydrogen bond donors | 2.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1st principal moments ratio | 0.0020 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +second PMI | 0.0077 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +2nd principal moments ratio (PMI) | 0.0080 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +asphericity of a molecule | 0.5576 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +eccentricity of a molecule | 0.9984 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +first normalized principal moments ratio | 0.0565 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +second NPR | 0.9559 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +root-mean-square distance of the atoms from its center of mass | 4.8004 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +spherocity index of a molecule | 0.0339 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +unique canonical carbon rankings | 12.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of unique environments for hydrogen | 10.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of unique environments for nitrogen | 2.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of unique environments for oxygen | 3.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of unique environments for phosphorus | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of unique environments for sulfur | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +unique canonical fluorine rankings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of unique environments for chlorine | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of unique environments for bromine | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of unique environments for iodine | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of CHO2 groups | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of CO groups | 2.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +ether group count | 1.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +alkanol group count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of thiol groups | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of halogen groups | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of amine groups | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +amide group count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +ketone group count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is carboxyl group present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is carbonyl group present | 1.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is ether group present | 1.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain alkanol group | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is thiol group present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is halogen group present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain amine group | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is amide group present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain ketone group | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +cyclopropane rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +spiropentane rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of cyclobutane rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of cyclopentane rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +furan rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of thiophene rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +pyrrole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +2h-pyrrole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +3h-pyrrole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +pyrazole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 2h-imidazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,2,3-triazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,2,4-triazole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,2-dithiole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,3-dithiole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of isoxazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of oxazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of thiazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of isothiazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,3,2-dioxazole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,3-oxathiole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of benzene rings | 2.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +cyclohexane rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +2h-pyran rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 4h-pyran rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +2h-pyran-2-one rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +4h-pyran-4-one rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,2-dioxin rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,3-dioxin rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +pyridine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of pyridazine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of pyrimidine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of pyrazine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of piperazine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,3,5-triazine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,2,4-triazine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,2,3-triazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +2h-1,3-oxazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +6h-1,3-oxazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +6h-1,2-oxazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,4-oxazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +2h-1,2-oxazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +morpholine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of azepine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +oxepin rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of thiepin rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +indene rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 2h-indene rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of benzofuran rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +isobenzofuran rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +benzo-b-thiophene rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +benzo-c-thiophene rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +indole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +3h-indole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +1h-indole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of indazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +benzisoxazole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +benzoxazole rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +naphthalene rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +octahydronaphthalene rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of quinoline rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +isoquinoline rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of cinnoline rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of quinazoline rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,7-napththyridine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,5-napththridine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1,6-napthyridine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +anthracene rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +phenanthrene rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of phenalene rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +fluorene rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of carbazole rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +xanthene rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of acridine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +norpinane rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +number of 7h-purine rings | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +steroid-ring-system rings count | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is cyclopropane ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain spiropentane rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is cyclobutane ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain furan rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain thiophene rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain pyrrole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is pyrazole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1,2,4-triazole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1,2-dithiole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain isoxazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain oxazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain thiazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is isothiazole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1,3-oxathiole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is benzene ring present | 1.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 2h-pyran ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 4h-pyran ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1,3-dioxin ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain pyridine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is pyridazine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is pyrimidine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is pyrazine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is piperazine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1,3,5-triazine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is morpholine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain azepine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is oxepin ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain thiepin rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain indene rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is benzofuran ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is isobenzofuran ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is benzo-c-thiophene ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain indole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 3h-indole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain indazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is benzisoxazole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain benzoxazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain naphthalene rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is quinoline ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain cinnoline rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain quinazoline rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1,5-napththridine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is anthracene ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is phenanthrene ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is phenalene ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is fluorene ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain carbazole rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is xanthene ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is acridine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +does the molecule contain norpinane rin | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is 7h-purine ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +is steroid-ring-system ring present | 0.0000 | O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1 +total number of single bonds | 19.0000 | COC(CCl)(OC)OC +total number of double bonds | 0.0000 | COC(CCl)(OC)OC +triple bonds count | 0.0000 | COC(CCl)(OC)OC +number of quadruple bonds | 0.0000 | COC(CCl)(OC)OC +number of quintuple bonds | 0.0000 | COC(CCl)(OC)OC +number of hextuple bonds | 0.0000 | COC(CCl)(OC)OC +total number of one and a half bonds | 0.0000 | COC(CCl)(OC)OC +number of two and a half bonds | 0.0000 | COC(CCl)(OC)OC +number of three and a half bonds | 0.0000 | COC(CCl)(OC)OC +number of four and a half bonds | 0.0000 | COC(CCl)(OC)OC +total number of five and a half bonds | 0.0000 | COC(CCl)(OC)OC +number of aromatic bonds | 0.0000 | COC(CCl)(OC)OC +total number of ionic bonds | 0.0000 | COC(CCl)(OC)OC +number of hydrogen bonds | 0.0000 | COC(CCl)(OC)OC +number of three-center bonds | 0.0000 | COC(CCl)(OC)OC +number of dative one-electron bonds | 0.0000 | COC(CCl)(OC)OC +number of dative two-electron bonds | 0.0000 | COC(CCl)(OC)OC +zero-order bonds count | 0.0000 | COC(CCl)(OC)OC +number of bonds | 19.0000 | COC(CCl)(OC)OC +rotable bonds count | 7.0000 | COC(CCl)(OC)OC +total number of valence electrons | 56.0000 | COC(CCl)(OC)OC +molecular weight | 0.0430 | COC(CCl)(OC)OC +carbon atoms ratio | 0.2500 | COC(CCl)(OC)OC +hydrogen atoms ratio | 0.5500 | COC(CCl)(OC)OC +nitrogen atoms ratio | 0.0000 | COC(CCl)(OC)OC +oxygen atoms ratio | 0.1500 | COC(CCl)(OC)OC +total number of carbon atoms | 5.0000 | COC(CCl)(OC)OC +total number of hydrogen atoms | 11.0000 | COC(CCl)(OC)OC +nitrogen atoms count | 0.0000 | COC(CCl)(OC)OC +number of oxygen atoms | 3.0000 | COC(CCl)(OC)OC +total number of atoms | 20.0000 | COC(CCl)(OC)OC +hydrogen bond acceptors count | 3.0000 | COC(CCl)(OC)OC +number of hydrogen bond donors | 0.0000 | COC(CCl)(OC)OC +first PMI | 0.0017 | COC(CCl)(OC)OC +second PMI | 0.0006 | COC(CCl)(OC)OC +2nd principal moments ratio (PMI) | 0.0007 | COC(CCl)(OC)OC +the deviation of a surface or object from a perfect sphere | 0.0842 | COC(CCl)(OC)OC +eccentricity | 0.8056 | COC(CCl)(OC)OC +first normalized principal moments ratio | 0.5925 | COC(CCl)(OC)OC +second NPR | 0.9621 | COC(CCl)(OC)OC +root-mean-square distance of the atoms from its center of mass | 2.0953 | COC(CCl)(OC)OC +closeness to a perfect sphere | 0.6117 | COC(CCl)(OC)OC +unique canonical carbon rankings | 3.0000 | COC(CCl)(OC)OC +unique canonical hydrogen rankings | 2.0000 | COC(CCl)(OC)OC +unique canonical nitrogen rankings | 0.0000 | COC(CCl)(OC)OC +number of unique environments for oxygen | 1.0000 | COC(CCl)(OC)OC +number of unique environments for phosphorus | 0.0000 | COC(CCl)(OC)OC +number of unique environments for sulfur | 0.0000 | COC(CCl)(OC)OC +unique canonical fluorine rankings | 0.0000 | COC(CCl)(OC)OC +number of unique environments for chlorine | 1.0000 | COC(CCl)(OC)OC +unique canonical bromine rankings | 0.0000 | COC(CCl)(OC)OC +unique canonical iodine rankings | 0.0000 | COC(CCl)(OC)OC +number of carboxyl groups | 0.0000 | COC(CCl)(OC)OC +carbonyl group count | 0.0000 | COC(CCl)(OC)OC +number of ether groups | 3.0000 | COC(CCl)(OC)OC +alkanol group count | 0.0000 | COC(CCl)(OC)OC +thiol group count | 0.0000 | COC(CCl)(OC)OC +halogen group count | 1.0000 | COC(CCl)(OC)OC +amine group count | 0.0000 | COC(CCl)(OC)OC +amide group count | 0.0000 | COC(CCl)(OC)OC +number of ketone groups | 0.0000 | COC(CCl)(OC)OC +does the molecule contain carboxyl group | 0.0000 | COC(CCl)(OC)OC +is carbonyl group present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain ether group | 1.0000 | COC(CCl)(OC)OC +does the molecule contain alkanol group | 0.0000 | COC(CCl)(OC)OC +does the molecule contain thiol group | 0.0000 | COC(CCl)(OC)OC +does the molecule contain halogen group | 1.0000 | COC(CCl)(OC)OC +is amine group present | 0.0000 | COC(CCl)(OC)OC +is amide group present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain ketone group | 0.0000 | COC(CCl)(OC)OC +number of cyclopropane rings | 0.0000 | COC(CCl)(OC)OC +number of spiropentane rings | 0.0000 | COC(CCl)(OC)OC +cyclobutane rings count | 0.0000 | COC(CCl)(OC)OC +number of cyclopentane rings | 0.0000 | COC(CCl)(OC)OC +number of furan rings | 0.0000 | COC(CCl)(OC)OC +number of thiophene rings | 0.0000 | COC(CCl)(OC)OC +pyrrole rings count | 0.0000 | COC(CCl)(OC)OC +2h-pyrrole rings count | 0.0000 | COC(CCl)(OC)OC +number of 3h-pyrrole rings | 0.0000 | COC(CCl)(OC)OC +pyrazole rings count | 0.0000 | COC(CCl)(OC)OC +number of 2h-imidazole rings | 0.0000 | COC(CCl)(OC)OC +number of 1,2,3-triazole rings | 0.0000 | COC(CCl)(OC)OC +1,2,4-triazole rings count | 0.0000 | COC(CCl)(OC)OC +1,2-dithiole rings count | 0.0000 | COC(CCl)(OC)OC +1,3-dithiole rings count | 0.0000 | COC(CCl)(OC)OC +3h-1,2-oxathiole rings count | 0.0000 | COC(CCl)(OC)OC +isoxazole rings count | 0.0000 | COC(CCl)(OC)OC +number of oxazole rings | 0.0000 | COC(CCl)(OC)OC +number of thiazole rings | 0.0000 | COC(CCl)(OC)OC +isothiazole rings count | 0.0000 | COC(CCl)(OC)OC +number of 1,2,3-oxadiazole rings | 0.0000 | COC(CCl)(OC)OC +number of 1,2,4-oxadiazole rings | 0.0000 | COC(CCl)(OC)OC +1,2,5-oxadiazole rings count | 0.0000 | COC(CCl)(OC)OC +number of 1,3,4-oxadiazole rings | 0.0000 | COC(CCl)(OC)OC +number of 1,2,3,4-oxatriazole rings | 0.0000 | COC(CCl)(OC)OC +number of 1,2,3,5-oxatriazole rings | 0.0000 | COC(CCl)(OC)OC +3h-1,2,3-dioxazole rings count | 0.0000 | COC(CCl)(OC)OC +number of 1,2,4-dioxazole rings | 0.0000 | COC(CCl)(OC)OC +number of 1,3,2-dioxazole rings | 0.0000 | COC(CCl)(OC)OC +1,3,4-dioxazole rings count | 0.0000 | COC(CCl)(OC)OC +5h-1,2,5-oxathiazole rings count | 0.0000 | COC(CCl)(OC)OC +1,3-oxathiole rings count | 0.0000 | COC(CCl)(OC)OC +number of benzene rings | 0.0000 | COC(CCl)(OC)OC +number of cyclohexane rings | 0.0000 | COC(CCl)(OC)OC +2h-pyran rings count | 0.0000 | COC(CCl)(OC)OC +number of 4h-pyran rings | 0.0000 | COC(CCl)(OC)OC +2h-pyran-2-one rings count | 0.0000 | COC(CCl)(OC)OC +number of 4h-pyran-4-one rings | 0.0000 | COC(CCl)(OC)OC +number of 1,2-dioxin rings | 0.0000 | COC(CCl)(OC)OC +1,3-dioxin rings count | 0.0000 | COC(CCl)(OC)OC +number of pyridine rings | 0.0000 | COC(CCl)(OC)OC +number of pyridazine rings | 0.0000 | COC(CCl)(OC)OC +pyrimidine rings count | 0.0000 | COC(CCl)(OC)OC +number of pyrazine rings | 0.0000 | COC(CCl)(OC)OC +number of piperazine rings | 0.0000 | COC(CCl)(OC)OC +number of 1,3,5-triazine rings | 0.0000 | COC(CCl)(OC)OC +1,2,4-triazine rings count | 0.0000 | COC(CCl)(OC)OC +1,2,3-triazine rings count | 0.0000 | COC(CCl)(OC)OC +number of 4h-1,2-oxazine rings | 0.0000 | COC(CCl)(OC)OC +number of 2h-1,3-oxazine rings | 0.0000 | COC(CCl)(OC)OC +number of 6h-1,3-oxazine rings | 0.0000 | COC(CCl)(OC)OC +6h-1,2-oxazine rings count | 0.0000 | COC(CCl)(OC)OC +1,4-oxazine rings count | 0.0000 | COC(CCl)(OC)OC +number of 2h-1,2-oxazine rings | 0.0000 | COC(CCl)(OC)OC +4h-1,4-oxazine rings count | 0.0000 | COC(CCl)(OC)OC +1,2,5-oxathiazine rings count | 0.0000 | COC(CCl)(OC)OC +1,2,6-oxathiazine rings count | 0.0000 | COC(CCl)(OC)OC +1,2,4-oxadiazine rings count | 0.0000 | COC(CCl)(OC)OC +1,3,5-oxadiazine rings count | 0.0000 | COC(CCl)(OC)OC +morpholine rings count | 0.0000 | COC(CCl)(OC)OC +azepine rings count | 0.0000 | COC(CCl)(OC)OC +oxepin rings count | 0.0000 | COC(CCl)(OC)OC +number of thiepin rings | 0.0000 | COC(CCl)(OC)OC +4h-1,2-diazepine rings count | 0.0000 | COC(CCl)(OC)OC +indene rings count | 0.0000 | COC(CCl)(OC)OC +2h-indene rings count | 0.0000 | COC(CCl)(OC)OC +number of benzofuran rings | 0.0000 | COC(CCl)(OC)OC +isobenzofuran rings count | 0.0000 | COC(CCl)(OC)OC +benzo-b-thiophene rings count | 0.0000 | COC(CCl)(OC)OC +benzo-c-thiophene rings count | 0.0000 | COC(CCl)(OC)OC +number of indole rings | 0.0000 | COC(CCl)(OC)OC +3h-indole rings count | 0.0000 | COC(CCl)(OC)OC +number of 1h-indole rings | 0.0000 | COC(CCl)(OC)OC +cyclopenta-b-pyridine rings count | 0.0000 | COC(CCl)(OC)OC +pyrano-3,4-b--pyrrole rings count | 0.0000 | COC(CCl)(OC)OC +number of indazole rings | 0.0000 | COC(CCl)(OC)OC +benzisoxazole rings count | 0.0000 | COC(CCl)(OC)OC +benzoxazole rings count | 0.0000 | COC(CCl)(OC)OC +number of 2,1-benzisoxazole rings | 0.0000 | COC(CCl)(OC)OC +number of naphthalene rings | 0.0000 | COC(CCl)(OC)OC +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COC(CCl)(OC)OC +octahydronaphthalene rings count | 0.0000 | COC(CCl)(OC)OC +2h-1-benzopyran rings count | 0.0000 | COC(CCl)(OC)OC +2h-1-benzopyran-2-one rings count | 0.0000 | COC(CCl)(OC)OC +number of 4h-1-benzopyran-4-one rings | 0.0000 | COC(CCl)(OC)OC +number of 1h-2-benzopyran-1-one rings | 0.0000 | COC(CCl)(OC)OC +3h-2-benzopyran-1-one rings count | 0.0000 | COC(CCl)(OC)OC +quinoline rings count | 0.0000 | COC(CCl)(OC)OC +isoquinoline rings count | 0.0000 | COC(CCl)(OC)OC +cinnoline rings count | 0.0000 | COC(CCl)(OC)OC +number of quinazoline rings | 0.0000 | COC(CCl)(OC)OC +number of 1,8-napthyhridine rings | 0.0000 | COC(CCl)(OC)OC +number of 1,7-napththyridine rings | 0.0000 | COC(CCl)(OC)OC +number of 1,5-napththridine rings | 0.0000 | COC(CCl)(OC)OC +number of 1,6-napthyridine rings | 0.0000 | COC(CCl)(OC)OC +number of 2h-1,3-benzoxazine rings | 0.0000 | COC(CCl)(OC)OC +2h-1,4-benzoxazine rings count | 0.0000 | COC(CCl)(OC)OC +number of 1h-2,3-benzoxazine rings | 0.0000 | COC(CCl)(OC)OC +number of 4h-3,1-benzoxazine rings | 0.0000 | COC(CCl)(OC)OC +number of 2h-1,2-benzoxazine rings | 0.0000 | COC(CCl)(OC)OC +number of 4h-1,3-benzoxazine rings | 0.0000 | COC(CCl)(OC)OC +anthracene rings count | 0.0000 | COC(CCl)(OC)OC +number of phenanthrene rings | 0.0000 | COC(CCl)(OC)OC +phenalene rings count | 0.0000 | COC(CCl)(OC)OC +fluorene rings count | 0.0000 | COC(CCl)(OC)OC +number of carbazole rings | 0.0000 | COC(CCl)(OC)OC +number of xanthene rings | 0.0000 | COC(CCl)(OC)OC +acridine rings count | 0.0000 | COC(CCl)(OC)OC +number of norpinane rings | 0.0000 | COC(CCl)(OC)OC +number of 7h-purine rings | 0.0000 | COC(CCl)(OC)OC +number of steroid-ring-system rings | 0.0000 | COC(CCl)(OC)OC +does the molecule contain cyclopropane rin | 0.0000 | COC(CCl)(OC)OC +is spiropentane ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain cyclobutane rin | 0.0000 | COC(CCl)(OC)OC +is cyclopentane ring present | 0.0000 | COC(CCl)(OC)OC +is furan ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain thiophene rin | 0.0000 | COC(CCl)(OC)OC +is pyrrole ring present | 0.0000 | COC(CCl)(OC)OC +is 2h-pyrrole ring present | 0.0000 | COC(CCl)(OC)OC +is 3h-pyrrole ring present | 0.0000 | COC(CCl)(OC)OC +is pyrazole ring present | 0.0000 | COC(CCl)(OC)OC +is 2h-imidazole ring present | 0.0000 | COC(CCl)(OC)OC +is 1,2,3-triazole ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,2,4-triazole rin | 0.0000 | COC(CCl)(OC)OC +is 1,2-dithiole ring present | 0.0000 | COC(CCl)(OC)OC +is 1,3-dithiole ring present | 0.0000 | COC(CCl)(OC)OC +is 3h-1,2-oxathiole ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain isoxazole rin | 0.0000 | COC(CCl)(OC)OC +is oxazole ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain thiazole rin | 0.0000 | COC(CCl)(OC)OC +is isothiazole ring present | 0.0000 | COC(CCl)(OC)OC +is 1,2,3-oxadiazole ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COC(CCl)(OC)OC +is 1,2,5-oxadiazole ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COC(CCl)(OC)OC +is 3h-1,2,3-dioxazole ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COC(CCl)(OC)OC +is 1,3,2-dioxazole ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COC(CCl)(OC)OC +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COC(CCl)(OC)OC +is 1,3-oxathiole ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain benzene rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain cyclohexane rin | 0.0000 | COC(CCl)(OC)OC +is 2h-pyran ring present | 0.0000 | COC(CCl)(OC)OC +is 4h-pyran ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COC(CCl)(OC)OC +is 4h-pyran-4-one ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,2-dioxin rin | 0.0000 | COC(CCl)(OC)OC +is 1,3-dioxin ring present | 0.0000 | COC(CCl)(OC)OC +is pyridine ring present | 0.0000 | COC(CCl)(OC)OC +is pyridazine ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain pyrimidine rin | 0.0000 | COC(CCl)(OC)OC +is pyrazine ring present | 0.0000 | COC(CCl)(OC)OC +is piperazine ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,3,5-triazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,2,4-triazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,2,3-triazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COC(CCl)(OC)OC +is 6h-1,3-oxazine ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,4-oxazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COC(CCl)(OC)OC +is 1,2,5-oxathiazine ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain morpholine rin | 0.0000 | COC(CCl)(OC)OC +is azepine ring present | 0.0000 | COC(CCl)(OC)OC +is oxepin ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain thiepin rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain indene rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 2h-indene rin | 0.0000 | COC(CCl)(OC)OC +is benzofuran ring present | 0.0000 | COC(CCl)(OC)OC +is isobenzofuran ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain benzo-b-thiophene rin | 0.0000 | COC(CCl)(OC)OC +is benzo-c-thiophene ring present | 0.0000 | COC(CCl)(OC)OC +is indole ring present | 0.0000 | COC(CCl)(OC)OC +is 3h-indole ring present | 0.0000 | COC(CCl)(OC)OC +is 1h-indole ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COC(CCl)(OC)OC +is indazole ring present | 0.0000 | COC(CCl)(OC)OC +is benzisoxazole ring present | 0.0000 | COC(CCl)(OC)OC +is benzoxazole ring present | 0.0000 | COC(CCl)(OC)OC +is 2,1-benzisoxazole ring present | 0.0000 | COC(CCl)(OC)OC +is naphthalene ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain octahydronaphthalene rin | 0.0000 | COC(CCl)(OC)OC +is 2h-1-benzopyran ring present | 0.0000 | COC(CCl)(OC)OC +is 2h-1-benzopyran-2-one ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COC(CCl)(OC)OC +is 1h-2-benzopyran-1-one ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COC(CCl)(OC)OC +is quinoline ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain isoquinoline rin | 0.0000 | COC(CCl)(OC)OC +is cinnoline ring present | 0.0000 | COC(CCl)(OC)OC +is quinazoline ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COC(CCl)(OC)OC +is 1,7-napththyridine ring present | 0.0000 | COC(CCl)(OC)OC +is 1,5-napththridine ring present | 0.0000 | COC(CCl)(OC)OC +is 1,6-napthyridine ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COC(CCl)(OC)OC +is 1h-2,3-benzoxazine ring present | 0.0000 | COC(CCl)(OC)OC +is 4h-3,1-benzoxazine ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain anthracene rin | 0.0000 | COC(CCl)(OC)OC +is phenanthrene ring present | 0.0000 | COC(CCl)(OC)OC +is phenalene ring present | 0.0000 | COC(CCl)(OC)OC +is fluorene ring present | 0.0000 | COC(CCl)(OC)OC +is carbazole ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain xanthene rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain acridine rin | 0.0000 | COC(CCl)(OC)OC +is norpinane ring present | 0.0000 | COC(CCl)(OC)OC +does the molecule contain 7h-purine rin | 0.0000 | COC(CCl)(OC)OC +does the molecule contain steroid-ring-system rin | 0.0000 | COC(CCl)(OC)OC +single bonds count | 35.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +double bonds count | 2.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +total number of triple bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +quadruple bonds count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of quintuple bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of hextuple bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +total number of one and a half bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of two and a half bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of three and a half bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +total number of four and a half bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of five and a half bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +aromatic bonds count | 12.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of ionic bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of hydrogen bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +three-center bonds count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +total number of dative one-electron bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of dative two-electron bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of zero-order bonds | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +bonds count | 49.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +rotable bonds count | 6.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +total number of valence electrons | 130.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +molecular mass | 0.0961 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +carbon atoms ratio | 0.4255 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +hydrogen atoms ratio | 0.4681 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +ratio of nitrogen atoms | 0.0426 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +percent of oxygen atoms | 0.0638 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +total number of carbon atoms | 20.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of hydrogen atoms | 22.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +total number of nitrogen atoms | 2.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +oxygen atoms count | 3.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +total number of atoms | 47.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of hydrogen bond acceptors | 3.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +hydrogen bond donors count | 2.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +first principal moments ratio | 0.0048 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +2nd principal moments ratio | 0.0102 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +2nd principal moments ratio (PMI) | 0.0103 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +the deviation of a surface or object from a perfect sphere | 0.7205 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +eccentricity | 0.9942 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1st normalized principal moments ratio | 0.1078 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +second NPR | 0.9784 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +RMS distance of the molecule's atoms from its center of mass | 5.0767 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +spherocity index | 0.1447 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +unique canonical carbon rankings | 16.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +unique canonical hydrogen rankings | 12.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +unique canonical nitrogen rankings | 2.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of unique environments for oxygen | 3.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of unique environments for phosphorus | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +unique canonical sulfur rankings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +unique canonical fluorine rankings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of unique environments for chlorine | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of unique environments for bromine | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of unique environments for iodine | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +carboxyl group count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of carbonyl groups | 2.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +ether group count | 1.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of alkanol groups | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +thiol group count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +halogen group count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +amine group count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +amide group count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +ketone group count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain carboxyl group | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain carbonyl group | 1.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is ether group present | 1.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain alkanol group | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain thiol group | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is halogen group present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is amine group present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is amide group present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain ketone group | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of cyclopropane rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +spiropentane rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +cyclobutane rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of cyclopentane rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +furan rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of thiophene rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +pyrrole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 2h-pyrrole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +3h-pyrrole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of pyrazole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +2h-imidazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,2,3-triazole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,2,4-triazole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,2-dithiole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,3-dithiole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of isoxazole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +oxazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +thiazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of isothiazole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,2,4-oxadiazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,2,4-dioxazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,3,2-dioxazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,3-oxathiole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +benzene rings count | 2.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of cyclohexane rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +2h-pyran rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 4h-pyran rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,2-dioxin rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,3-dioxin rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of pyridine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of pyridazine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +pyrimidine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +pyrazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +piperazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,3,5-triazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,2,4-triazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,2,3-triazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +4h-1,2-oxazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +2h-1,3-oxazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +6h-1,3-oxazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +6h-1,2-oxazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,4-oxazine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +4h-1,4-oxazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,2,6-oxathiazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,2,4-oxadiazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of morpholine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +azepine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of oxepin rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +thiepin rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +indene rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 2h-indene rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of benzofuran rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of isobenzofuran rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +benzo-b-thiophene rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +benzo-c-thiophene rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of indole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +3h-indole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1h-indole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of indazole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of benzisoxazole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of benzoxazole rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +2,1-benzisoxazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of naphthalene rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of octahydronaphthalene rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 2h-1-benzopyran rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of quinoline rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of isoquinoline rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of cinnoline rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +quinazoline rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1,7-napththyridine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,5-napththridine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +anthracene rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of phenanthrene rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +phenalene rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of fluorene rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +carbazole rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of xanthene rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of acridine rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +norpinane rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +7h-purine rings count | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +number of steroid-ring-system rings | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is cyclopropane ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain spiropentane rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is cyclobutane ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain cyclopentane rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain furan rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain thiophene rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain pyrrole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 2h-pyrrole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 3h-pyrrole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain pyrazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,2-dithiole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,3-dithiole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain isoxazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain oxazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain thiazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is isothiazole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain benzene rin | 1.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is cyclohexane ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,2-dioxin ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is pyridine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain pyridazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is pyrimidine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain piperazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,4-oxazine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain morpholine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is azepine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is oxepin ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is thiepin ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain indene rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is benzofuran ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain indole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is indazole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is benzisoxazole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is benzoxazole ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain naphthalene rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is quinoline ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is isoquinoline ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain cinnoline rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is quinazoline ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 1,5-napththridine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is anthracene ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is phenanthrene ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain phenalene rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is fluorene ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain carbazole rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is xanthene ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain acridine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +is norpinane ring present | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 +single bonds count | 42.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of double bonds | 4.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +total number of triple bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of quadruple bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +total number of quintuple bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +total number of hextuple bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +one and a half bonds count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +total number of two and a half bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +total number of three and a half bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of four and a half bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of five and a half bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +aromatic bonds count | 17.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of ionic bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of hydrogen bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +total number of three-center bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of dative one-electron bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of dative two-electron bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +total number of zero-order bonds | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +bonds count | 63.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of rotable bonds | 8.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +valence electrons count | 178.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +mass of a molecule | 0.1378 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +carbon atoms ratio | 0.4167 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +percent of hydrogen atoms | 0.4333 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +percent of nitrogen atoms | 0.0333 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +ratio of oxygen atoms | 0.1000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +carbon atoms count | 25.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +hydrogen atoms count | 26.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of nitrogen atoms | 2.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of oxygen atoms | 6.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +total number of atoms | 60.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +hydrogen bond acceptors count | 6.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +hydrogen bond donors count | 1.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +first principal moments ratio | 0.0135 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +second principal moments ratio (PMI) | 0.0165 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +third principal moments ratio | 0.0169 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +the deviation of a surface or object from a perfect sphere | 0.3823 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +eccentricity | 0.9829 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +first normalized principal moments ratio | 0.1839 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +second normalized principal moments ratio | 0.9621 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +radius of gyration of a molecule | 5.5362 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +closeness to a perfect sphere | 0.2468 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of unique environments for carbon | 23.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of unique environments for hydrogen | 16.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of unique environments for nitrogen | 2.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +unique canonical oxygen rankings | 5.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +unique canonical phosphorus rankings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of unique environments for sulfur | 1.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +unique canonical fluorine rankings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of unique environments for chlorine | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of unique environments for bromine | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +unique canonical iodine rankings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of CHO2 groups | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +carbonyl group count | 2.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +ether group count | 1.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +alkanol group count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of HSR groups | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of halogen groups | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of amine groups | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +amide group count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +ketone group count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain carboxyl group | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain carbonyl group | 1.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is ether group present | 1.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain alkanol group | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is thiol group present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain halogen group | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain amine group | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is amide group present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is ketone group present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +cyclopropane rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +spiropentane rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +cyclobutane rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of cyclopentane rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +furan rings count | 1.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +thiophene rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of pyrrole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +2h-pyrrole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +3h-pyrrole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +pyrazole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +2h-imidazole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,2,3-triazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,2,4-triazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,2-dithiole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,3-dithiole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of isoxazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +oxazole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of thiazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of isothiazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,2,3-oxadiazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,2,4-dioxazole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,3,2-dioxazole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,3,4-dioxazole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,3-oxathiole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of benzene rings | 2.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of cyclohexane rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 2h-pyran rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 4h-pyran rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +2h-pyran-2-one rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,2-dioxin rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,3-dioxin rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +pyridine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of pyridazine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of pyrimidine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of pyrazine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +piperazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,3,5-triazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,2,4-triazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,2,3-triazine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +2h-1,3-oxazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +6h-1,2-oxazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,4-oxazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +2h-1,2-oxazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,2,6-oxathiazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,3,5-oxadiazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of morpholine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +azepine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +oxepin rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +thiepin rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of indene rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +2h-indene rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +benzofuran rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +isobenzofuran rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +benzo-b-thiophene rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of benzo-c-thiophene rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +indole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +3h-indole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1h-indole rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of indazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of benzisoxazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of benzoxazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of naphthalene rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of octahydronaphthalene rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +2h-1-benzopyran rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +quinoline rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of isoquinoline rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of cinnoline rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +quinazoline rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,8-napthyhridine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1,7-napththyridine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,5-napththridine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of anthracene rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +phenanthrene rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of phenalene rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +fluorene rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of carbazole rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of xanthene rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of acridine rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of norpinane rings | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +7h-purine rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +steroid-ring-system rings count | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is cyclopropane ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain spiropentane rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is cyclobutane ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is cyclopentane ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain furan rin | 1.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain thiophene rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain pyrrole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 2h-pyrrole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 3h-pyrrole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is pyrazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 2h-imidazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,2,3-triazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is isoxazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain oxazole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is thiazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is isothiazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain benzene rin | 1.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is cyclohexane ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 2h-pyran ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is pyridine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is pyridazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain pyrimidine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is piperazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,2,4-triazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,2,3-triazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,4-oxazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain morpholine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain azepine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain oxepin rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain thiepin rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is indene ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 2h-indene ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain benzofuran rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain indole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1h-indole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain indazole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is benzisoxazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is benzoxazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain naphthalene rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain quinoline rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is isoquinoline ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain cinnoline rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain quinazoline rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1,8-napthyhridine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is anthracene ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is phenalene ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain fluorene rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain carbazole rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is xanthene ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is acridine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is norpinane ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +is 7h-purine ring present | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1 +number of single bonds | 28.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of double bonds | 1.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of triple bonds | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +total number of quadruple bonds | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +quintuple bonds count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +hextuple bonds count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +total number of one and a half bonds | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +two and a half bonds count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +three and a half bonds count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +four and a half bonds count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +total number of five and a half bonds | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of aromatic bonds | 12.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +total number of ionic bonds | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of hydrogen bonds | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +three-center bonds count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +dative one-electron bonds count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +total number of dative two-electron bonds | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of zero-order bonds | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of bonds | 41.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +total number of rotable bonds | 4.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +total number of valence electrons | 112.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +molecular mass | 0.0839 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +percent of carbon atoms | 0.3684 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +percent of hydrogen atoms | 0.4211 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +nitrogen atoms ratio | 0.2105 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +oxygen atoms ratio | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +carbon atoms count | 14.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +total number of hydrogen atoms | 16.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of nitrogen atoms | 8.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of oxygen atoms | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of atoms | 38.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +hydrogen bond acceptors count | 8.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of hydrogen bond donors | 8.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +first principal moments ratio | 0.0032 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +second PMI | 0.0055 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +third principal moments ratio | 0.0062 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +asphericity of a molecule | 0.6864 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +eccentricity | 0.9930 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +first NPR | 0.1181 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +2nd normalized principal moments ratio | 0.8848 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +radius of gyration of a molecule | 4.1285 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +spherocity index | 0.0115 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of unique environments for carbon | 8.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of unique environments for hydrogen | 6.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +unique canonical nitrogen rankings | 4.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of unique environments for oxygen | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of unique environments for phosphorus | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +unique canonical sulfur rankings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of unique environments for fluorine | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of unique environments for chlorine | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of unique environments for bromine | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +unique canonical iodine rankings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of CHO2 groups | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +carbonyl group count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of C4H10O groups | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of alkanol groups | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of HSR groups | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +halogen group count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +amine group count | 8.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +amide group count | 4.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +ketone group count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain carboxyl group | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain carbonyl group | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is ether group present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is alkanol group present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain thiol group | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is halogen group present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain amine group | 1.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain amide group | 1.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain ketone group | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +cyclopropane rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +spiropentane rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +cyclobutane rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +cyclopentane rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of furan rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +thiophene rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of pyrrole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +2h-pyrrole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 3h-pyrrole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of pyrazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +2h-imidazole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1,2,3-triazole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,2,4-triazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1,2-dithiole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,3-dithiole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +3h-1,2-oxathiole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of isoxazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +oxazole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of thiazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +isothiazole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1,2,3-oxadiazole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,2,4-oxadiazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,2,5-oxadiazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1,3,4-oxadiazole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1,2,3,5-oxatriazole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1,2,4-dioxazole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,3,2-dioxazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1,3,4-dioxazole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1,3-oxathiole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of benzene rings | 2.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +cyclohexane rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 2h-pyran rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 4h-pyran rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +2h-pyran-2-one rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 4h-pyran-4-one rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,2-dioxin rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,3-dioxin rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of pyridine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of pyridazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of pyrimidine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +pyrazine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +piperazine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,3,5-triazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1,2,4-triazine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,2,3-triazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +4h-1,2-oxazine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 2h-1,3-oxazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 6h-1,3-oxazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 6h-1,2-oxazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,4-oxazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 2h-1,2-oxazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +4h-1,4-oxazine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,2,5-oxathiazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,2,6-oxathiazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,2,4-oxadiazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1,3,5-oxadiazine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of morpholine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of azepine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of oxepin rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of thiepin rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +4h-1,2-diazepine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of indene rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +2h-indene rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +benzofuran rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of isobenzofuran rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of benzo-b-thiophene rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of benzo-c-thiophene rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +indole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +3h-indole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1h-indole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of cyclopenta-b-pyridine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of indazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of benzisoxazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of benzoxazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +2,1-benzisoxazole rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of naphthalene rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +octahydronaphthalene rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +2h-1-benzopyran rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1h-2-benzopyran-1-one rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +3h-2-benzopyran-1-one rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +quinoline rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +isoquinoline rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of cinnoline rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of quinazoline rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1,8-napthyhridine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,7-napththyridine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,5-napththridine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 1,6-napthyridine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 2h-1,3-benzoxazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +2h-1,4-benzoxazine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +1h-2,3-benzoxazine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +4h-3,1-benzoxazine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 2h-1,2-benzoxazine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +4h-1,3-benzoxazine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +anthracene rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of phenanthrene rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of phenalene rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +fluorene rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of carbazole rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +xanthene rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +acridine rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +norpinane rings count | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of 7h-purine rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of steroid-ring-system rings | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain cyclopropane rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is spiropentane ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is cyclobutane ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is cyclopentane ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is furan ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain thiophene rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is pyrrole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 2h-pyrrole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 3h-pyrrole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain pyrazole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 2h-imidazole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,2,4-triazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,2-dithiole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,3-dithiole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 3h-1,2-oxathiole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is isoxazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain oxazole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain thiazole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is isothiazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,2,4-oxadiazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,2,5-oxadiazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,2,4-dioxazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,3,2-dioxazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,3,4-dioxazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is benzene ring present | 1.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain cyclohexane rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 2h-pyran ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 4h-pyran ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 2h-pyran-2-one ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,2-dioxin ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,3-dioxin ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain pyridine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is pyridazine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain pyrimidine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain pyrazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain piperazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 2h-1,3-oxazine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 6h-1,3-oxazine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,4-oxazine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,3,5-oxadiazine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is morpholine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is azepine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain oxepin rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain thiepin rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain indene rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 2h-indene rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is benzofuran ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain isobenzofuran rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is benzo-b-thiophene ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is indole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 3h-indole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1h-indole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is indazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is benzisoxazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is benzoxazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 2,1-benzisoxazole ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is naphthalene ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is octahydronaphthalene ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain quinoline rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is isoquinoline ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is cinnoline ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain quinazoline rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,8-napthyhridine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,5-napththridine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 1,6-napthyridine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 2h-1,4-benzoxazine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 4h-3,1-benzoxazine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 2h-1,2-benzoxazine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is anthracene ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain phenanthrene rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain phenalene rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain fluorene rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain carbazole rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain xanthene rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is acridine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +does the molecule contain norpinane rin | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is 7h-purine ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +is steroid-ring-system ring present | 0.0000 | Nc1cc2c(cc1N)NC(=C1Nc3c(N)ccc(N)c3N1)N2 +number of single bonds | 57.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of double bonds | 2.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +total number of triple bonds | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +quadruple bonds count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of quintuple bonds | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +hextuple bonds count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +one and a half bonds count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +total number of two and a half bonds | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of three and a half bonds | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of four and a half bonds | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +five and a half bonds count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +aromatic bonds count | 6.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +ionic bonds count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +hydrogen bonds count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of three-center bonds | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +total number of dative one-electron bonds | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of dative two-electron bonds | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +total number of zero-order bonds | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +bonds count | 65.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +total number of rotable bonds | 7.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +total number of valence electrons | 160.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +mass of a molecule | 0.1146 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +carbon atoms ratio | 0.3651 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +percent of hydrogen atoms | 0.5397 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +percent of nitrogen atoms | 0.0317 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +oxygen atoms ratio | 0.0635 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +total number of carbon atoms | 23.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +total number of hydrogen atoms | 34.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of nitrogen atoms | 2.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +total number of oxygen atoms | 4.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +atoms count | 63.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of hydrogen bond acceptors | 4.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +total number of hydrogen bond donors | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +first principal moments ratio | 0.0048 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +second principal moments ratio (PMI) | 0.0157 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +third principal moments ratio | 0.0160 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.8169 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +eccentricity of a molecule | 0.9976 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1st normalized principal moments ratio | 0.0691 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +second normalized principal moments ratio | 0.9746 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +root-mean-square distance of the atoms from its center of mass | 5.7389 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +spherocity index of a molecule | 0.0932 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of unique environments for carbon | 16.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +unique canonical hydrogen rankings | 12.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of unique environments for nitrogen | 2.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +unique canonical oxygen rankings | 4.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +unique canonical phosphorus rankings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +unique canonical sulfur rankings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +unique canonical fluorine rankings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of unique environments for chlorine | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of unique environments for bromine | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of unique environments for iodine | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of carboxyl groups | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of carbonyl groups | 2.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of C4H10O groups | 2.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of alkanol groups | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of HSR groups | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +halogen group count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +amine group count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +amide group count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of ketone groups | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is carboxyl group present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is carbonyl group present | 1.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain ether group | 1.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain alkanol group | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is thiol group present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain halogen group | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain amine group | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is amide group present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is ketone group present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of cyclopropane rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +spiropentane rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of cyclobutane rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +cyclopentane rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of furan rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of thiophene rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +pyrrole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 2h-pyrrole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +3h-pyrrole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +pyrazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +2h-imidazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,2,3-triazole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,2,4-triazole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,2-dithiole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1,3-dithiole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +3h-1,2-oxathiole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +isoxazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +oxazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of thiazole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of isothiazole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1,2,3-oxadiazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,2,4-oxadiazole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,2,5-oxadiazole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,3,4-oxadiazole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1,2,3,5-oxatriazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,2,4-dioxazole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,3,2-dioxazole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1,3,4-dioxazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +5h-1,2,5-oxathiazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,3-oxathiole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +benzene rings count | 1.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +cyclohexane rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +2h-pyran rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 4h-pyran rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +2h-pyran-2-one rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 4h-pyran-4-one rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1,2-dioxin rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,3-dioxin rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of pyridine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of pyridazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of pyrimidine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of pyrazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +piperazine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1,3,5-triazine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,2,4-triazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,2,3-triazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 4h-1,2-oxazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 2h-1,3-oxazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +6h-1,3-oxazine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 6h-1,2-oxazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,4-oxazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 2h-1,2-oxazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 4h-1,4-oxazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,2,5-oxathiazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1,2,6-oxathiazine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,2,4-oxadiazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1,3,5-oxadiazine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of morpholine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +azepine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +oxepin rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of thiepin rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 4h-1,2-diazepine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +indene rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 2h-indene rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +benzofuran rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of isobenzofuran rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +benzo-b-thiophene rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +benzo-c-thiophene rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +indole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +3h-indole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1h-indole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of cyclopenta-b-pyridine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +indazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of benzisoxazole rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +benzoxazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +2,1-benzisoxazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +naphthalene rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +octahydronaphthalene rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +2h-1-benzopyran rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +2h-1-benzopyran-2-one rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +4h-1-benzopyran-4-one rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1h-2-benzopyran-1-one rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +quinoline rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of isoquinoline rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +cinnoline rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of quinazoline rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,8-napthyhridine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1,7-napththyridine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,5-napththridine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 1,6-napthyridine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +1h-2,3-benzoxazine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +4h-3,1-benzoxazine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +2h-1,2-benzoxazine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +4h-1,3-benzoxazine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +anthracene rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +phenanthrene rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of phenalene rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +fluorene rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +carbazole rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of xanthene rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +number of acridine rings | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +norpinane rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +7h-purine rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +steroid-ring-system rings count | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain cyclopropane rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is spiropentane ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain cyclobutane rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is cyclopentane ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain furan rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is thiophene ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is pyrrole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 2h-pyrrole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain pyrazole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 2h-imidazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,2,3-triazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,2,4-triazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 3h-1,2-oxathiole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain isoxazole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is oxazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is thiazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain isothiazole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,2,3-oxadiazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,2,5-oxadiazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,2,4-dioxazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,3,4-dioxazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is benzene ring present | 1.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain cyclohexane rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 2h-pyran ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 4h-pyran ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,2-dioxin ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,3-dioxin ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is pyridine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain pyridazine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain pyrimidine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is pyrazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain piperazine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,3,5-triazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 4h-1,2-oxazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 6h-1,2-oxazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 2h-1,2-oxazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 4h-1,4-oxazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,2,5-oxathiazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,2,6-oxathiazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain morpholine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is azepine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain oxepin rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is thiepin ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain indene rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 2h-indene ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is benzofuran ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain isobenzofuran rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is benzo-b-thiophene ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain indole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 3h-indole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1h-indole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain indazole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is benzisoxazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is benzoxazole ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is naphthalene ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 2h-1-benzopyran ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is quinoline ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is isoquinoline ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is cinnoline ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain quinazoline rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,8-napthyhridine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,7-napththyridine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1,6-napthyridine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain anthracene rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is phenanthrene ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is phenalene ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is fluorene ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain carbazole rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +does the molecule contain xanthene rin | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is acridine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is norpinane ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is 7h-purine ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +is steroid-ring-system ring present | 0.0000 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 +total number of single bonds | 41.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +double bonds count | 2.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +total number of triple bonds | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +total number of quadruple bonds | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +quintuple bonds count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of hextuple bonds | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +one and a half bonds count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +two and a half bonds count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of three and a half bonds | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +total number of four and a half bonds | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +total number of five and a half bonds | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of aromatic bonds | 20.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +ionic bonds count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of hydrogen bonds | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +total number of three-center bonds | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +total number of dative one-electron bonds | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +dative two-electron bonds count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +zero-order bonds count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of bonds | 63.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +rotable bonds count | 9.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of valence electrons | 178.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +molecular mass | 0.1378 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +ratio of carbon atoms | 0.3833 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +ratio of hydrogen atoms | 0.4333 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +nitrogen atoms ratio | 0.1000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +oxygen atoms ratio | 0.0667 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +total number of carbon atoms | 23.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +total number of hydrogen atoms | 26.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of nitrogen atoms | 6.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of oxygen atoms | 4.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of atoms | 60.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of hydrogen bond acceptors | 9.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of hydrogen bond donors | 1.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +first principal moments ratio | 0.0195 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +second PMI | 0.0084 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +third principal moments ratio | 0.0106 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +asphericity of a molecule | 0.3463 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +eccentricity of a molecule | 0.9053 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +first NPR | 0.4248 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +second normalized principal moments ratio | 0.7829 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +root-mean-square distance of the atoms from its center of mass | 4.4449 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +spherocity index | 0.3094 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +unique canonical carbon rankings | 21.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +unique canonical hydrogen rankings | 14.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +unique canonical nitrogen rankings | 6.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +unique canonical oxygen rankings | 4.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of unique environments for phosphorus | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of unique environments for sulfur | 1.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of unique environments for fluorine | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +unique canonical chlorine rankings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of unique environments for bromine | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of unique environments for iodine | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +carboxyl group count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of carbonyl groups | 2.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +ether group count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +alkanol group count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +thiol group count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of halogen groups | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +amine group count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +amide group count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of ketone groups | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain carboxyl group | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain carbonyl group | 1.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is ether group present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is alkanol group present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain thiol group | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is halogen group present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain amine group | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain amide group | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain ketone group | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of cyclopropane rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of spiropentane rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +cyclobutane rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +cyclopentane rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of furan rings | 2.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of thiophene rings | 1.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +pyrrole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +2h-pyrrole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 3h-pyrrole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of pyrazole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 2h-imidazole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,2,3-triazole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,2,4-triazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,2-dithiole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,3-dithiole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +isoxazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of oxazole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +thiazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +isothiazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,2,4-oxadiazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,2,4-dioxazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,3,2-dioxazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,3,4-dioxazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,3-oxathiole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +benzene rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of cyclohexane rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 2h-pyran rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 4h-pyran rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,2-dioxin rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,3-dioxin rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +pyridine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +pyridazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +pyrimidine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +pyrazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +piperazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,3,5-triazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,2,4-triazine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,2,3-triazine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +4h-1,2-oxazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +2h-1,3-oxazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +6h-1,3-oxazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +6h-1,2-oxazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,4-oxazine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +2h-1,2-oxazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +morpholine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +azepine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +oxepin rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of thiepin rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +4h-1,2-diazepine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of indene rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +2h-indene rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +benzofuran rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +isobenzofuran rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +benzo-b-thiophene rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +benzo-c-thiophene rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of indole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +3h-indole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1h-indole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of indazole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of benzisoxazole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of benzoxazole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +naphthalene rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +octahydronaphthalene rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +2h-1-benzopyran rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of quinoline rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of isoquinoline rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of cinnoline rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of quinazoline rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,7-napththyridine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +1,5-napththridine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +2h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +anthracene rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +phenanthrene rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +phenalene rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +fluorene rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of carbazole rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +xanthene rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +number of acridine rings | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +norpinane rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +7h-purine rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +steroid-ring-system rings count | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain cyclopropane rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is spiropentane ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is cyclobutane ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain cyclopentane rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is furan ring present | 1.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is thiophene ring present | 1.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is pyrrole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 3h-pyrrole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is pyrazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,2,3-triazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,2,4-triazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,3-dithiole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is isoxazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain oxazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain thiazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain isothiazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is benzene ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is cyclohexane ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 2h-pyran ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain pyridine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain pyridazine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain pyrimidine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is pyrazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is piperazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,2,4-triazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,2,3-triazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is morpholine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain azepine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain oxepin rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is thiepin ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain indene rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is benzofuran ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is benzo-b-thiophene ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is benzo-c-thiophene ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain indole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 3h-indole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain indazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain benzisoxazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is benzoxazole ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is naphthalene ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is octahydronaphthalene ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain quinoline rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain isoquinoline rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is cinnoline ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is quinazoline ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,8-napthyhridine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,7-napththyridine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1,6-napthyridine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 2h-1,2-benzoxazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain anthracene rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is phenalene ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is fluorene ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain carbazole rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain xanthene rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is acridine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is norpinane ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +is 7h-purine ring present | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1 +total number of single bonds | 29.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of double bonds | 1.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +total number of triple bonds | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of quadruple bonds | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of quintuple bonds | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +total number of hextuple bonds | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +total number of one and a half bonds | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +total number of two and a half bonds | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +three and a half bonds count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +total number of four and a half bonds | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +five and a half bonds count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of aromatic bonds | 17.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +ionic bonds count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of hydrogen bonds | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +three-center bonds count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +dative one-electron bonds count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +total number of dative two-electron bonds | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +total number of zero-order bonds | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of bonds | 47.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of rotable bonds | 9.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +valence electrons count | 134.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +mass of a molecule | 0.1051 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +percent of carbon atoms | 0.4000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +hydrogen atoms ratio | 0.4222 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +ratio of nitrogen atoms | 0.1111 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +percent of oxygen atoms | 0.0444 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +carbon atoms count | 18.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +hydrogen atoms count | 19.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of nitrogen atoms | 5.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of oxygen atoms | 2.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +atoms count | 45.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of hydrogen bond acceptors | 7.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +total number of hydrogen bond donors | 1.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1st principal moments ratio | 0.0127 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +2nd principal moments ratio | 0.0040 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +2nd principal moments ratio (PMI) | 0.0061 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.3073 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +eccentricity of a molecule | 0.8759 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +first normalized principal moments ratio | 0.4825 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +second NPR | 0.6472 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +RMS distance of the molecule's atoms from its center of mass | 3.7747 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +spherocity index of a molecule | 0.1793 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +unique canonical carbon rankings | 16.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of unique environments for hydrogen | 11.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of unique environments for nitrogen | 5.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of unique environments for oxygen | 2.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of unique environments for phosphorus | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +unique canonical sulfur rankings | 1.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of unique environments for fluorine | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +unique canonical chlorine rankings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +unique canonical bromine rankings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of unique environments for iodine | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +carboxyl group count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +carbonyl group count | 1.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of ether groups | 1.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of alkanol groups | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of thiol groups | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +halogen group count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +amine group count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +amide group count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of ketone groups | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain carboxyl group | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is carbonyl group present | 1.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is ether group present | 1.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is alkanol group present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is thiol group present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain halogen group | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is amine group present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is amide group present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain ketone group | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of cyclopropane rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +spiropentane rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of cyclobutane rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +cyclopentane rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +furan rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of thiophene rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of pyrrole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 2h-pyrrole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +3h-pyrrole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +pyrazole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +2h-imidazole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1,2,3-triazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1,2,4-triazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,2-dithiole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,3-dithiole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 3h-1,2-oxathiole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of isoxazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of oxazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of thiazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +isothiazole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1,2,3-oxadiazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,2,4-oxadiazole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1,2,5-oxadiazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,3,4-oxadiazole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,2,3,4-oxatriazole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1,2,4-dioxazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,3,2-dioxazole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,3,4-dioxazole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,3-oxathiole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +benzene rings count | 2.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +cyclohexane rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 2h-pyran rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 4h-pyran rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +2h-pyran-2-one rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +4h-pyran-4-one rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,2-dioxin rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1,3-dioxin rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +pyridine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +pyridazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of pyrimidine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of pyrazine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of piperazine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,3,5-triazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,2,4-triazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1,2,3-triazine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 2h-1,3-oxazine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +6h-1,3-oxazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +6h-1,2-oxazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,4-oxazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 2h-1,2-oxazine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 4h-1,4-oxazine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,2,5-oxathiazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,2,6-oxathiazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,2,4-oxadiazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,3,5-oxadiazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of morpholine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of azepine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +oxepin rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of thiepin rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 4h-1,2-diazepine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of indene rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 2h-indene rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of benzofuran rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +isobenzofuran rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +benzo-b-thiophene rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +benzo-c-thiophene rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +indole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +3h-indole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1h-indole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +cyclopenta-b-pyridine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of indazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of benzisoxazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of benzoxazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +2,1-benzisoxazole rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of naphthalene rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +octahydronaphthalene rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 2h-1-benzopyran rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +quinoline rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of isoquinoline rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of cinnoline rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of quinazoline rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1,7-napththyridine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1,5-napththridine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 1,6-napthyridine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +1h-2,3-benzoxazine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of anthracene rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of phenanthrene rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +phenalene rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +fluorene rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of carbazole rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of xanthene rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of acridine rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of norpinane rings | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +7h-purine rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +steroid-ring-system rings count | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is cyclopropane ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain spiropentane rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain cyclobutane rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is cyclopentane ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is furan ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain thiophene rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain pyrrole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 2h-pyrrole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 3h-pyrrole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain pyrazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 2h-imidazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,2,3-triazole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,3-dithiole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 3h-1,2-oxathiole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain isoxazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is oxazole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is thiazole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain isothiazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,2,3-oxadiazole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,2,4-oxadiazole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,3,2-dioxazole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,3,4-dioxazole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is benzene ring present | 1.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain cyclohexane rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 2h-pyran rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 4h-pyran rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,3-dioxin ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain pyridine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain pyridazine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain pyrimidine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is pyrazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain piperazine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,3,5-triazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,2,4-triazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,2,3-triazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 4h-1,2-oxazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 2h-1,2-oxazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,2,6-oxathiazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,2,4-oxadiazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,3,5-oxadiazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is morpholine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain azepine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain oxepin rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is thiepin ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 4h-1,2-diazepine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain indene rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 2h-indene rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is benzofuran ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain isobenzofuran rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is benzo-b-thiophene ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is benzo-c-thiophene ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is indole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 3h-indole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1h-indole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is cyclopenta-b-pyridine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain indazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain benzisoxazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain benzoxazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 2,1-benzisoxazole ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is naphthalene ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is octahydronaphthalene ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 2h-1-benzopyran ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain quinoline rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain isoquinoline rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain cinnoline rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is quinazoline ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1,7-napththyridine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is anthracene ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is phenanthrene ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is phenalene ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain fluorene rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain carbazole rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is xanthene ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is acridine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +does the molecule contain norpinane rin | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is 7h-purine ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +is steroid-ring-system ring present | 0.0000 | COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1 +number of single bonds | 10.0000 | CNc1oncc1N +double bonds count | 0.0000 | CNc1oncc1N +number of triple bonds | 0.0000 | CNc1oncc1N +total number of quadruple bonds | 0.0000 | CNc1oncc1N +quintuple bonds count | 0.0000 | CNc1oncc1N +number of hextuple bonds | 0.0000 | CNc1oncc1N +number of one and a half bonds | 0.0000 | CNc1oncc1N +two and a half bonds count | 0.0000 | CNc1oncc1N +total number of three and a half bonds | 0.0000 | CNc1oncc1N +number of four and a half bonds | 0.0000 | CNc1oncc1N +total number of five and a half bonds | 0.0000 | CNc1oncc1N +number of aromatic bonds | 5.0000 | CNc1oncc1N +total number of ionic bonds | 0.0000 | CNc1oncc1N +hydrogen bonds count | 0.0000 | CNc1oncc1N +number of three-center bonds | 0.0000 | CNc1oncc1N +dative one-electron bonds count | 0.0000 | CNc1oncc1N +total number of dative two-electron bonds | 0.0000 | CNc1oncc1N +total number of zero-order bonds | 0.0000 | CNc1oncc1N +total number of bonds | 15.0000 | CNc1oncc1N +total number of rotable bonds | 3.0000 | CNc1oncc1N +valence electrons count | 44.0000 | CNc1oncc1N +molecular weight | 0.0310 | CNc1oncc1N +ratio of carbon atoms | 0.2667 | CNc1oncc1N +hydrogen atoms ratio | 0.4667 | CNc1oncc1N +percent of nitrogen atoms | 0.2000 | CNc1oncc1N +ratio of oxygen atoms | 0.0667 | CNc1oncc1N +carbon atoms count | 4.0000 | CNc1oncc1N +hydrogen atoms count | 7.0000 | CNc1oncc1N +nitrogen atoms count | 3.0000 | CNc1oncc1N +total number of oxygen atoms | 1.0000 | CNc1oncc1N +total number of atoms | 15.0000 | CNc1oncc1N +hydrogen bond acceptors count | 4.0000 | CNc1oncc1N +hydrogen bond donors count | 2.0000 | CNc1oncc1N +1st principal moments ratio | 0.0008 | CNc1oncc1N +second principal moments ratio (PMI) | 0.0003 | CNc1oncc1N +2nd principal moments ratio (PMI) | 0.0005 | CNc1oncc1N +the deviation of a surface or object from a perfect sphere | 0.2972 | CNc1oncc1N +eccentricity of a molecule | 0.9270 | CNc1oncc1N +first normalized principal moments ratio | 0.3752 | CNc1oncc1N +2nd normalized principal moments ratio | 0.6578 | CNc1oncc1N +root-mean-square distance of the atoms from its center of mass | 1.8752 | CNc1oncc1N +spherocity index | 0.1064 | CNc1oncc1N +unique canonical carbon rankings | 4.0000 | CNc1oncc1N +number of unique environments for hydrogen | 4.0000 | CNc1oncc1N +unique canonical nitrogen rankings | 3.0000 | CNc1oncc1N +unique canonical oxygen rankings | 1.0000 | CNc1oncc1N +number of unique environments for phosphorus | 0.0000 | CNc1oncc1N +unique canonical sulfur rankings | 0.0000 | CNc1oncc1N +number of unique environments for fluorine | 0.0000 | CNc1oncc1N +unique canonical chlorine rankings | 0.0000 | CNc1oncc1N +number of unique environments for bromine | 0.0000 | CNc1oncc1N +number of unique environments for iodine | 0.0000 | CNc1oncc1N +carboxyl group count | 0.0000 | CNc1oncc1N +number of CO groups | 0.0000 | CNc1oncc1N +number of ether groups | 0.0000 | CNc1oncc1N +number of alkanol groups | 0.0000 | CNc1oncc1N +number of HSR groups | 0.0000 | CNc1oncc1N +halogen group count | 0.0000 | CNc1oncc1N +amine group count | 2.0000 | CNc1oncc1N +number of amide groups | 1.0000 | CNc1oncc1N +number of ketone groups | 0.0000 | CNc1oncc1N +does the molecule contain carboxyl group | 0.0000 | CNc1oncc1N +is carbonyl group present | 0.0000 | CNc1oncc1N +does the molecule contain ether group | 0.0000 | CNc1oncc1N +is alkanol group present | 0.0000 | CNc1oncc1N +does the molecule contain thiol group | 0.0000 | CNc1oncc1N +does the molecule contain halogen group | 0.0000 | CNc1oncc1N +does the molecule contain amine group | 1.0000 | CNc1oncc1N +does the molecule contain amide group | 1.0000 | CNc1oncc1N +is ketone group present | 0.0000 | CNc1oncc1N +cyclopropane rings count | 0.0000 | CNc1oncc1N +spiropentane rings count | 0.0000 | CNc1oncc1N +cyclobutane rings count | 0.0000 | CNc1oncc1N +number of cyclopentane rings | 0.0000 | CNc1oncc1N +number of furan rings | 0.0000 | CNc1oncc1N +thiophene rings count | 0.0000 | CNc1oncc1N +pyrrole rings count | 0.0000 | CNc1oncc1N +2h-pyrrole rings count | 0.0000 | CNc1oncc1N +number of 3h-pyrrole rings | 0.0000 | CNc1oncc1N +pyrazole rings count | 0.0000 | CNc1oncc1N +2h-imidazole rings count | 0.0000 | CNc1oncc1N +1,2,3-triazole rings count | 0.0000 | CNc1oncc1N +number of 1,2,4-triazole rings | 0.0000 | CNc1oncc1N +1,2-dithiole rings count | 0.0000 | CNc1oncc1N +number of 1,3-dithiole rings | 0.0000 | CNc1oncc1N +number of 3h-1,2-oxathiole rings | 0.0000 | CNc1oncc1N +number of isoxazole rings | 1.0000 | CNc1oncc1N +number of oxazole rings | 0.0000 | CNc1oncc1N +number of thiazole rings | 0.0000 | CNc1oncc1N +number of isothiazole rings | 0.0000 | CNc1oncc1N +number of 1,2,3-oxadiazole rings | 0.0000 | CNc1oncc1N +1,2,4-oxadiazole rings count | 0.0000 | CNc1oncc1N +number of 1,2,5-oxadiazole rings | 0.0000 | CNc1oncc1N +1,3,4-oxadiazole rings count | 0.0000 | CNc1oncc1N +number of 1,2,3,4-oxatriazole rings | 0.0000 | CNc1oncc1N +1,2,3,5-oxatriazole rings count | 0.0000 | CNc1oncc1N +3h-1,2,3-dioxazole rings count | 0.0000 | CNc1oncc1N +number of 1,2,4-dioxazole rings | 0.0000 | CNc1oncc1N +number of 1,3,2-dioxazole rings | 0.0000 | CNc1oncc1N +1,3,4-dioxazole rings count | 0.0000 | CNc1oncc1N +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CNc1oncc1N +1,3-oxathiole rings count | 0.0000 | CNc1oncc1N +number of benzene rings | 0.0000 | CNc1oncc1N +number of cyclohexane rings | 0.0000 | CNc1oncc1N +number of 2h-pyran rings | 0.0000 | CNc1oncc1N +number of 4h-pyran rings | 0.0000 | CNc1oncc1N +number of 2h-pyran-2-one rings | 0.0000 | CNc1oncc1N +number of 4h-pyran-4-one rings | 0.0000 | CNc1oncc1N +number of 1,2-dioxin rings | 0.0000 | CNc1oncc1N +1,3-dioxin rings count | 0.0000 | CNc1oncc1N +number of pyridine rings | 0.0000 | CNc1oncc1N +pyridazine rings count | 0.0000 | CNc1oncc1N +pyrimidine rings count | 0.0000 | CNc1oncc1N +pyrazine rings count | 0.0000 | CNc1oncc1N +number of piperazine rings | 0.0000 | CNc1oncc1N +number of 1,3,5-triazine rings | 0.0000 | CNc1oncc1N +1,2,4-triazine rings count | 0.0000 | CNc1oncc1N +1,2,3-triazine rings count | 0.0000 | CNc1oncc1N +number of 4h-1,2-oxazine rings | 0.0000 | CNc1oncc1N +2h-1,3-oxazine rings count | 0.0000 | CNc1oncc1N +6h-1,3-oxazine rings count | 0.0000 | CNc1oncc1N +6h-1,2-oxazine rings count | 0.0000 | CNc1oncc1N +1,4-oxazine rings count | 0.0000 | CNc1oncc1N +2h-1,2-oxazine rings count | 0.0000 | CNc1oncc1N +4h-1,4-oxazine rings count | 0.0000 | CNc1oncc1N +number of 1,2,5-oxathiazine rings | 0.0000 | CNc1oncc1N +1,2,6-oxathiazine rings count | 0.0000 | CNc1oncc1N +number of 1,2,4-oxadiazine rings | 0.0000 | CNc1oncc1N +1,3,5-oxadiazine rings count | 0.0000 | CNc1oncc1N +morpholine rings count | 0.0000 | CNc1oncc1N +number of azepine rings | 0.0000 | CNc1oncc1N +oxepin rings count | 0.0000 | CNc1oncc1N +number of thiepin rings | 0.0000 | CNc1oncc1N +number of 4h-1,2-diazepine rings | 0.0000 | CNc1oncc1N +indene rings count | 0.0000 | CNc1oncc1N +number of 2h-indene rings | 0.0000 | CNc1oncc1N +number of benzofuran rings | 0.0000 | CNc1oncc1N +number of isobenzofuran rings | 0.0000 | CNc1oncc1N +benzo-b-thiophene rings count | 0.0000 | CNc1oncc1N +benzo-c-thiophene rings count | 0.0000 | CNc1oncc1N +indole rings count | 0.0000 | CNc1oncc1N +number of 3h-indole rings | 0.0000 | CNc1oncc1N +number of 1h-indole rings | 0.0000 | CNc1oncc1N +number of cyclopenta-b-pyridine rings | 0.0000 | CNc1oncc1N +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CNc1oncc1N +number of indazole rings | 0.0000 | CNc1oncc1N +benzisoxazole rings count | 0.0000 | CNc1oncc1N +number of benzoxazole rings | 0.0000 | CNc1oncc1N +2,1-benzisoxazole rings count | 0.0000 | CNc1oncc1N +number of naphthalene rings | 0.0000 | CNc1oncc1N +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CNc1oncc1N +octahydronaphthalene rings count | 0.0000 | CNc1oncc1N +2h-1-benzopyran rings count | 0.0000 | CNc1oncc1N +number of 2h-1-benzopyran-2-one rings | 0.0000 | CNc1oncc1N +number of 4h-1-benzopyran-4-one rings | 0.0000 | CNc1oncc1N +1h-2-benzopyran-1-one rings count | 0.0000 | CNc1oncc1N +number of 3h-2-benzopyran-1-one rings | 0.0000 | CNc1oncc1N +quinoline rings count | 0.0000 | CNc1oncc1N +number of isoquinoline rings | 0.0000 | CNc1oncc1N +number of cinnoline rings | 0.0000 | CNc1oncc1N +quinazoline rings count | 0.0000 | CNc1oncc1N +number of 1,8-napthyhridine rings | 0.0000 | CNc1oncc1N +1,7-napththyridine rings count | 0.0000 | CNc1oncc1N +number of 1,5-napththridine rings | 0.0000 | CNc1oncc1N +number of 1,6-napthyridine rings | 0.0000 | CNc1oncc1N +2h-1,3-benzoxazine rings count | 0.0000 | CNc1oncc1N +number of 2h-1,4-benzoxazine rings | 0.0000 | CNc1oncc1N +1h-2,3-benzoxazine rings count | 0.0000 | CNc1oncc1N +number of 4h-3,1-benzoxazine rings | 0.0000 | CNc1oncc1N +2h-1,2-benzoxazine rings count | 0.0000 | CNc1oncc1N +number of 4h-1,3-benzoxazine rings | 0.0000 | CNc1oncc1N +anthracene rings count | 0.0000 | CNc1oncc1N +number of phenanthrene rings | 0.0000 | CNc1oncc1N +phenalene rings count | 0.0000 | CNc1oncc1N +number of fluorene rings | 0.0000 | CNc1oncc1N +carbazole rings count | 0.0000 | CNc1oncc1N +xanthene rings count | 0.0000 | CNc1oncc1N +number of acridine rings | 0.0000 | CNc1oncc1N +number of norpinane rings | 0.0000 | CNc1oncc1N +number of 7h-purine rings | 0.0000 | CNc1oncc1N +number of steroid-ring-system rings | 0.0000 | CNc1oncc1N +is cyclopropane ring present | 0.0000 | CNc1oncc1N +does the molecule contain spiropentane rin | 0.0000 | CNc1oncc1N +is cyclobutane ring present | 0.0000 | CNc1oncc1N +is cyclopentane ring present | 0.0000 | CNc1oncc1N +is furan ring present | 0.0000 | CNc1oncc1N +does the molecule contain thiophene rin | 0.0000 | CNc1oncc1N +is pyrrole ring present | 0.0000 | CNc1oncc1N +is 2h-pyrrole ring present | 0.0000 | CNc1oncc1N +does the molecule contain 3h-pyrrole rin | 0.0000 | CNc1oncc1N +is pyrazole ring present | 0.0000 | CNc1oncc1N +does the molecule contain 2h-imidazole rin | 0.0000 | CNc1oncc1N +is 1,2,3-triazole ring present | 0.0000 | CNc1oncc1N +is 1,2,4-triazole ring present | 0.0000 | CNc1oncc1N +does the molecule contain 1,2-dithiole rin | 0.0000 | CNc1oncc1N +is 1,3-dithiole ring present | 0.0000 | CNc1oncc1N +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CNc1oncc1N +does the molecule contain isoxazole rin | 1.0000 | CNc1oncc1N +is oxazole ring present | 0.0000 | CNc1oncc1N +is thiazole ring present | 0.0000 | CNc1oncc1N +is isothiazole ring present | 0.0000 | CNc1oncc1N +is 1,2,3-oxadiazole ring present | 0.0000 | CNc1oncc1N +is 1,2,4-oxadiazole ring present | 0.0000 | CNc1oncc1N +is 1,2,5-oxadiazole ring present | 0.0000 | CNc1oncc1N +is 1,3,4-oxadiazole ring present | 0.0000 | CNc1oncc1N +is 1,2,3,4-oxatriazole ring present | 0.0000 | CNc1oncc1N +is 1,2,3,5-oxatriazole ring present | 0.0000 | CNc1oncc1N +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CNc1oncc1N +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CNc1oncc1N +is 1,3,2-dioxazole ring present | 0.0000 | CNc1oncc1N +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CNc1oncc1N +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CNc1oncc1N +is 1,3-oxathiole ring present | 0.0000 | CNc1oncc1N +does the molecule contain benzene rin | 0.0000 | CNc1oncc1N +does the molecule contain cyclohexane rin | 0.0000 | CNc1oncc1N +is 2h-pyran ring present | 0.0000 | CNc1oncc1N +does the molecule contain 4h-pyran rin | 0.0000 | CNc1oncc1N +is 2h-pyran-2-one ring present | 0.0000 | CNc1oncc1N +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CNc1oncc1N +does the molecule contain 1,2-dioxin rin | 0.0000 | CNc1oncc1N +is 1,3-dioxin ring present | 0.0000 | CNc1oncc1N +is pyridine ring present | 0.0000 | CNc1oncc1N +is pyridazine ring present | 0.0000 | CNc1oncc1N +is pyrimidine ring present | 0.0000 | CNc1oncc1N +does the molecule contain pyrazine rin | 0.0000 | CNc1oncc1N +does the molecule contain piperazine rin | 0.0000 | CNc1oncc1N +does the molecule contain 1,3,5-triazine rin | 0.0000 | CNc1oncc1N +is 1,2,4-triazine ring present | 0.0000 | CNc1oncc1N +does the molecule contain 1,2,3-triazine rin | 0.0000 | CNc1oncc1N +is 4h-1,2-oxazine ring present | 0.0000 | CNc1oncc1N +is 2h-1,3-oxazine ring present | 0.0000 | CNc1oncc1N +is 6h-1,3-oxazine ring present | 0.0000 | CNc1oncc1N +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CNc1oncc1N +is 1,4-oxazine ring present | 0.0000 | CNc1oncc1N +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CNc1oncc1N +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CNc1oncc1N +is 1,2,5-oxathiazine ring present | 0.0000 | CNc1oncc1N +is 1,2,6-oxathiazine ring present | 0.0000 | CNc1oncc1N +is 1,2,4-oxadiazine ring present | 0.0000 | CNc1oncc1N +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CNc1oncc1N +is morpholine ring present | 0.0000 | CNc1oncc1N +is azepine ring present | 0.0000 | CNc1oncc1N +is oxepin ring present | 0.0000 | CNc1oncc1N +does the molecule contain thiepin rin | 0.0000 | CNc1oncc1N +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CNc1oncc1N +is indene ring present | 0.0000 | CNc1oncc1N +is 2h-indene ring present | 0.0000 | CNc1oncc1N +is benzofuran ring present | 0.0000 | CNc1oncc1N +does the molecule contain isobenzofuran rin | 0.0000 | CNc1oncc1N +does the molecule contain benzo-b-thiophene rin | 0.0000 | CNc1oncc1N +is benzo-c-thiophene ring present | 0.0000 | CNc1oncc1N +does the molecule contain indole rin | 0.0000 | CNc1oncc1N +does the molecule contain 3h-indole rin | 0.0000 | CNc1oncc1N +is 1h-indole ring present | 0.0000 | CNc1oncc1N +is cyclopenta-b-pyridine ring present | 0.0000 | CNc1oncc1N +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CNc1oncc1N +is indazole ring present | 0.0000 | CNc1oncc1N +is benzisoxazole ring present | 0.0000 | CNc1oncc1N +does the molecule contain benzoxazole rin | 0.0000 | CNc1oncc1N +is 2,1-benzisoxazole ring present | 0.0000 | CNc1oncc1N +is naphthalene ring present | 0.0000 | CNc1oncc1N +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CNc1oncc1N +is octahydronaphthalene ring present | 0.0000 | CNc1oncc1N +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CNc1oncc1N +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CNc1oncc1N +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CNc1oncc1N +is 1h-2-benzopyran-1-one ring present | 0.0000 | CNc1oncc1N +is 3h-2-benzopyran-1-one ring present | 0.0000 | CNc1oncc1N +is quinoline ring present | 0.0000 | CNc1oncc1N +does the molecule contain isoquinoline rin | 0.0000 | CNc1oncc1N +does the molecule contain cinnoline rin | 0.0000 | CNc1oncc1N +is quinazoline ring present | 0.0000 | CNc1oncc1N +is 1,8-napthyhridine ring present | 0.0000 | CNc1oncc1N +is 1,7-napththyridine ring present | 0.0000 | CNc1oncc1N +is 1,5-napththridine ring present | 0.0000 | CNc1oncc1N +does the molecule contain 1,6-napthyridine rin | 0.0000 | CNc1oncc1N +is 2h-1,3-benzoxazine ring present | 0.0000 | CNc1oncc1N +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CNc1oncc1N +is 1h-2,3-benzoxazine ring present | 0.0000 | CNc1oncc1N +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CNc1oncc1N +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CNc1oncc1N +is 4h-1,3-benzoxazine ring present | 0.0000 | CNc1oncc1N +does the molecule contain anthracene rin | 0.0000 | CNc1oncc1N +is phenanthrene ring present | 0.0000 | CNc1oncc1N +is phenalene ring present | 0.0000 | CNc1oncc1N +is fluorene ring present | 0.0000 | CNc1oncc1N +does the molecule contain carbazole rin | 0.0000 | CNc1oncc1N +does the molecule contain xanthene rin | 0.0000 | CNc1oncc1N +does the molecule contain acridine rin | 0.0000 | CNc1oncc1N +is norpinane ring present | 0.0000 | CNc1oncc1N +does the molecule contain 7h-purine rin | 0.0000 | CNc1oncc1N +is steroid-ring-system ring present | 0.0000 | CNc1oncc1N +single bonds count | 20.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of double bonds | 1.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +total number of triple bonds | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +quadruple bonds count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +quintuple bonds count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +total number of hextuple bonds | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of one and a half bonds | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +two and a half bonds count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of three and a half bonds | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +four and a half bonds count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +five and a half bonds count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +total number of aromatic bonds | 16.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of ionic bonds | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of hydrogen bonds | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of three-center bonds | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of dative one-electron bonds | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +dative two-electron bonds count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +total number of zero-order bonds | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +bonds count | 37.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +rotable bonds count | 4.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +total number of valence electrons | 100.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +molecular mass | 0.0750 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +carbon atoms ratio | 0.4571 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +ratio of hydrogen atoms | 0.4286 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +nitrogen atoms ratio | 0.0857 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +percent of oxygen atoms | 0.0286 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +total number of carbon atoms | 16.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +hydrogen atoms count | 15.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of nitrogen atoms | 3.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +total number of oxygen atoms | 1.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +total number of atoms | 35.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +total number of hydrogen bond acceptors | 2.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of hydrogen bond donors | 2.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1st principal moments ratio | 0.0056 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +2nd principal moments ratio | 0.0023 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +third PMI | 0.0031 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.5379 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +eccentricity | 0.9105 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +first NPR | 0.4135 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +second NPR | 0.7248 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +root-mean-square distance of the atoms from its center of mass | 3.2115 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +closeness to a perfect sphere | 0.2532 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of unique environments for carbon | 14.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of unique environments for hydrogen | 11.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +unique canonical nitrogen rankings | 3.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +unique canonical oxygen rankings | 1.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +unique canonical phosphorus rankings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of unique environments for sulfur | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +unique canonical fluorine rankings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of unique environments for chlorine | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +unique canonical bromine rankings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +unique canonical iodine rankings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of CHO2 groups | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +carbonyl group count | 1.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +ether group count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of alkanol groups | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of HSR groups | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +halogen group count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of amine groups | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of amide groups | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +ketone group count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is carboxyl group present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is carbonyl group present | 1.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is ether group present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain alkanol group | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain thiol group | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain halogen group | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is amine group present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is amide group present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is ketone group present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +cyclopropane rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +spiropentane rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +cyclobutane rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +cyclopentane rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +furan rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of thiophene rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +pyrrole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +2h-pyrrole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 3h-pyrrole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +pyrazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 2h-imidazole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,2,3-triazole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,2,4-triazole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,2-dithiole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,3-dithiole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of isoxazole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +oxazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of thiazole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of isothiazole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,2,5-oxadiazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,2,4-dioxazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,3-oxathiole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +benzene rings count | 2.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +cyclohexane rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 2h-pyran rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 4h-pyran rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,2-dioxin rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,3-dioxin rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +pyridine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +pyridazine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of pyrimidine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of pyrazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of piperazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,3,5-triazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,2,4-triazine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,2,3-triazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +4h-1,2-oxazine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,4-oxazine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +2h-1,2-oxazine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +4h-1,4-oxazine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +morpholine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of azepine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of oxepin rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +thiepin rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +4h-1,2-diazepine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +indene rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 2h-indene rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +benzofuran rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +isobenzofuran rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of benzo-b-thiophene rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +benzo-c-thiophene rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of indole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 3h-indole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1h-indole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +indazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +benzisoxazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of benzoxazole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of naphthalene rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of octahydronaphthalene rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +quinoline rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of isoquinoline rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +cinnoline rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +quinazoline rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +1,7-napththyridine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,5-napththridine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1,6-napthyridine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of anthracene rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of phenanthrene rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of phenalene rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +fluorene rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +carbazole rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of xanthene rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +acridine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of norpinane rings | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +7h-purine rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +steroid-ring-system rings count | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is cyclopropane ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is spiropentane ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is cyclobutane ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain furan rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is thiophene ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain pyrrole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 2h-pyrrole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain pyrazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 2h-imidazole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,2,4-triazole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain isoxazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is oxazole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is thiazole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain isothiazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,3-oxathiole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain benzene rin | 1.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 4h-pyran ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,3-dioxin ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain pyridine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is pyridazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is pyrimidine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain pyrazine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is piperazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,2,4-triazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,2,3-triazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,4-oxazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is morpholine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is azepine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is oxepin ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain thiepin rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is indene ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain benzofuran rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is isobenzofuran ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is benzo-b-thiophene ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain indole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 3h-indole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1h-indole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is indazole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is benzisoxazole ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain benzoxazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is naphthalene ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 2h-1-benzopyran ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain quinoline rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is isoquinoline ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is cinnoline ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain quinazoline rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,7-napththyridine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1,5-napththridine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain anthracene rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain phenalene rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is fluorene ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain carbazole rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is xanthene ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain acridine rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain norpinane rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +is 7h-purine ring present | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1 +number of single bonds | 19.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +double bonds count | 2.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +triple bonds count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +quadruple bonds count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of quintuple bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of hextuple bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of one and a half bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of two and a half bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of three and a half bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of four and a half bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of five and a half bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of aromatic bonds | 10.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of ionic bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of hydrogen bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of three-center bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of dative one-electron bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of dative two-electron bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of zero-order bonds | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +bonds count | 31.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of rotable bonds | 4.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of valence electrons | 90.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +molecular mass | 0.0712 | CCCC(=O)N=c1sc2cccc(F)c2n1C +ratio of carbon atoms | 0.4000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +hydrogen atoms ratio | 0.4333 | CCCC(=O)N=c1sc2cccc(F)c2n1C +nitrogen atoms ratio | 0.0667 | CCCC(=O)N=c1sc2cccc(F)c2n1C +oxygen atoms ratio | 0.0333 | CCCC(=O)N=c1sc2cccc(F)c2n1C +carbon atoms count | 12.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of hydrogen atoms | 13.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +total number of nitrogen atoms | 2.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +oxygen atoms count | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +atoms count | 30.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of hydrogen bond acceptors | 3.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +hydrogen bond donors count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +first PMI | 0.0028 | CCCC(=O)N=c1sc2cccc(F)c2n1C +second PMI | 0.0029 | CCCC(=O)N=c1sc2cccc(F)c2n1C +third principal moments ratio | 0.0032 | CCCC(=O)N=c1sc2cccc(F)c2n1C +the deviation of a surface or object from a perfect sphere | 0.5435 | CCCC(=O)N=c1sc2cccc(F)c2n1C +eccentricity | 0.9795 | CCCC(=O)N=c1sc2cccc(F)c2n1C +first normalized principal moments ratio | 0.2017 | CCCC(=O)N=c1sc2cccc(F)c2n1C +second normalized principal moments ratio | 0.8845 | CCCC(=O)N=c1sc2cccc(F)c2n1C +RMS distance of the molecule's atoms from its center of mass | 3.3001 | CCCC(=O)N=c1sc2cccc(F)c2n1C +spherocity index | 0.1122 | CCCC(=O)N=c1sc2cccc(F)c2n1C +unique canonical carbon rankings | 12.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +unique canonical hydrogen rankings | 7.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of unique environments for nitrogen | 2.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of unique environments for oxygen | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +unique canonical phosphorus rankings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of unique environments for sulfur | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +unique canonical fluorine rankings | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +unique canonical chlorine rankings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +unique canonical bromine rankings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +unique canonical iodine rankings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of CHO2 groups | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +carbonyl group count | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of C4H10O groups | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +alkanol group count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of thiol groups | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +halogen group count | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +amine group count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of amide groups | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +ketone group count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is carboxyl group present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain carbonyl group | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain ether group | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is alkanol group present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain thiol group | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is halogen group present | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain amine group | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is amide group present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is ketone group present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +cyclopropane rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +spiropentane rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +cyclobutane rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of cyclopentane rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +furan rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of thiophene rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of pyrrole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +2h-pyrrole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 3h-pyrrole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of pyrazole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 2h-imidazole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,2,3-triazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,2,4-triazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,2-dithiole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,3-dithiole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 3h-1,2-oxathiole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +isoxazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of oxazole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of thiazole rings | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +isothiazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,2,3-oxadiazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,2,4-oxadiazole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,2,5-oxadiazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,3,4-oxadiazole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,2,3,4-oxatriazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,2,4-dioxazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,3,2-dioxazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,3,4-dioxazole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,3-oxathiole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of benzene rings | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +cyclohexane rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 2h-pyran rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 4h-pyran rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +2h-pyran-2-one rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +4h-pyran-4-one rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,2-dioxin rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,3-dioxin rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +pyridine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of pyridazine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +pyrimidine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of pyrazine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of piperazine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,3,5-triazine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,2,4-triazine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,2,3-triazine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +4h-1,2-oxazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +2h-1,3-oxazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 6h-1,3-oxazine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +6h-1,2-oxazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,4-oxazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +2h-1,2-oxazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 4h-1,4-oxazine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,2,5-oxathiazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,2,6-oxathiazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,2,4-oxadiazine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,3,5-oxadiazine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of morpholine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +azepine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +oxepin rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +thiepin rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 4h-1,2-diazepine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of indene rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 2h-indene rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of benzofuran rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of isobenzofuran rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of benzo-b-thiophene rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of benzo-c-thiophene rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of indole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 3h-indole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1h-indole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of cyclopenta-b-pyridine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +indazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of benzisoxazole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +benzoxazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 2,1-benzisoxazole rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of naphthalene rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +octahydronaphthalene rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 2h-1-benzopyran rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +2h-1-benzopyran-2-one rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +4h-1-benzopyran-4-one rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1h-2-benzopyran-1-one rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +3h-2-benzopyran-1-one rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of quinoline rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of isoquinoline rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +cinnoline rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of quinazoline rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,8-napthyhridine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,7-napththyridine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 1,5-napththridine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1,6-napthyridine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +2h-1,3-benzoxazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of 2h-1,4-benzoxazine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +1h-2,3-benzoxazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +4h-3,1-benzoxazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +2h-1,2-benzoxazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +4h-1,3-benzoxazine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of anthracene rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of phenanthrene rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of phenalene rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +fluorene rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +carbazole rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of xanthene rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of acridine rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of norpinane rings | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +7h-purine rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +steroid-ring-system rings count | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is cyclopropane ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain spiropentane rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is cyclobutane ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is cyclopentane ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is furan ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain thiophene rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain pyrrole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 2h-pyrrole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 3h-pyrrole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain pyrazole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 2h-imidazole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,2,3-triazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,2-dithiole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,3-dithiole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 3h-1,2-oxathiole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is isoxazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain oxazole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is thiazole ring present | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is isothiazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,2,3-oxadiazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,2,4-oxadiazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,3,4-oxadiazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,2,4-dioxazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,3,2-dioxazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,3,4-dioxazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain benzene rin | 1.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is cyclohexane ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 2h-pyran rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 4h-pyran rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 2h-pyran-2-one ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 4h-pyran-4-one ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,2-dioxin ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,3-dioxin rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain pyridine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain pyridazine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is pyrimidine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain pyrazine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is piperazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,2,4-triazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 2h-1,3-oxazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,4-oxazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 4h-1,4-oxazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,2,5-oxathiazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,2,6-oxathiazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,2,4-oxadiazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,3,5-oxadiazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain morpholine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is azepine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain oxepin rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is thiepin ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain indene rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 2h-indene rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is benzofuran ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain isobenzofuran rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is benzo-b-thiophene ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is benzo-c-thiophene ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain indole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 3h-indole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1h-indole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is cyclopenta-b-pyridine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain indazole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is benzisoxazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is benzoxazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain naphthalene rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is octahydronaphthalene ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is quinoline ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is isoquinoline ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is cinnoline ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain quinazoline rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1,7-napththyridine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,5-napththridine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 1h-2,3-benzoxazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 4h-3,1-benzoxazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 2h-1,2-benzoxazine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is anthracene ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain phenanthrene rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is phenalene ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain fluorene rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is carbazole ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain xanthene rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is acridine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is norpinane ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +is 7h-purine ring present | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +does the molecule contain steroid-ring-system rin | 0.0000 | CCCC(=O)N=c1sc2cccc(F)c2n1C +number of single bonds | 15.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of double bonds | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of triple bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of quadruple bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +quintuple bonds count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of hextuple bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of one and a half bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +two and a half bonds count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of three and a half bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of four and a half bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of five and a half bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of aromatic bonds | 12.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of ionic bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of hydrogen bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of three-center bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of dative one-electron bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of dative two-electron bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of zero-order bonds | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of bonds | 28.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of rotable bonds | 3.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +valence electrons count | 86.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +mass of a molecule | 0.0827 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +percent of carbon atoms | 0.4444 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +percent of hydrogen atoms | 0.3704 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +ratio of nitrogen atoms | 0.1111 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +percent of oxygen atoms | 0.0370 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of carbon atoms | 12.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of hydrogen atoms | 10.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of nitrogen atoms | 3.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +oxygen atoms count | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of atoms | 27.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of hydrogen bond acceptors | 3.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of hydrogen bond donors | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +first principal moments ratio | 0.0020 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +second PMI | 0.0058 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +third principal moments ratio | 0.0062 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +the deviation of a surface or object from a perfect sphere | 0.7885 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +eccentricity of a molecule | 0.9971 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +first NPR | 0.0763 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +second NPR | 0.9345 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +RMS distance of the molecule's atoms from its center of mass | 4.1536 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +closeness to a perfect sphere | 0.0551 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +unique canonical carbon rankings | 10.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +unique canonical hydrogen rankings | 6.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of unique environments for nitrogen | 3.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of unique environments for oxygen | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of unique environments for phosphorus | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of unique environments for sulfur | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of unique environments for fluorine | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +unique canonical chlorine rankings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of unique environments for bromine | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +unique canonical iodine rankings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of CHO2 groups | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of CO groups | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of C4H10O groups | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of alkanol groups | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of HSR groups | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +halogen group count | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of amine groups | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +amide group count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of ketone groups | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain carboxyl group | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is carbonyl group present | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain ether group | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain alkanol group | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain thiol group | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain halogen group | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain amine group | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain amide group | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is ketone group present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +cyclopropane rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of spiropentane rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +cyclobutane rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +cyclopentane rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +furan rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of thiophene rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +pyrrole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +2h-pyrrole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 3h-pyrrole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of pyrazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +2h-imidazole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,2,3-triazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,2,4-triazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,2-dithiole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,3-dithiole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of isoxazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of oxazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +thiazole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of isothiazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,2,4-dioxazole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,3-oxathiole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +benzene rings count | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of cyclohexane rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +2h-pyran rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 4h-pyran rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +4h-pyran-4-one rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,2-dioxin rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,3-dioxin rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +pyridine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +pyridazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +pyrimidine rings count | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +pyrazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of piperazine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,3,5-triazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,2,4-triazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,2,3-triazine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +2h-1,3-oxazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +6h-1,3-oxazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +6h-1,2-oxazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,4-oxazine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +2h-1,2-oxazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +4h-1,4-oxazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,2,6-oxathiazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,2,4-oxadiazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of morpholine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +azepine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of oxepin rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of thiepin rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +indene rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +2h-indene rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of benzofuran rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +isobenzofuran rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of benzo-b-thiophene rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +benzo-c-thiophene rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +indole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 3h-indole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1h-indole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +indazole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of benzisoxazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of benzoxazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +naphthalene rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +octahydronaphthalene rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +2h-1-benzopyran rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +quinoline rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of isoquinoline rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +cinnoline rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of quinazoline rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,7-napththyridine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,5-napththridine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +1,6-napthyridine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +2h-1,3-benzoxazine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of anthracene rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of phenanthrene rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of phenalene rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of fluorene rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +carbazole rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +xanthene rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of acridine rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +number of norpinane rings | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +7h-purine rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +steroid-ring-system rings count | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is cyclopropane ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is spiropentane ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is cyclobutane ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is cyclopentane ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is furan ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is thiophene ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain pyrrole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 3h-pyrrole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain pyrazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 1,2,3-triazole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain isoxazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is oxazole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is thiazole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is isothiazole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain benzene rin | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is cyclohexane ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 2h-pyran rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 1,2-dioxin ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is pyridine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is pyridazine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain pyrimidine rin | 1.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain piperazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 1,4-oxazine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 2h-1,2-oxazine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain morpholine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is azepine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain oxepin rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is thiepin ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain indene rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is benzofuran ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is isobenzofuran ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is indole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 3h-indole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain indazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is benzisoxazole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain benzoxazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain naphthalene rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is octahydronaphthalene ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is quinoline ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is isoquinoline ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is cinnoline ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain quinazoline rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 1,8-napthyhridine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 1,7-napththyridine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is anthracene ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain phenalene rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain fluorene rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is carbazole ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is xanthene ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +is acridine ring present | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain norpinane rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1 +total number of single bonds | 54.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +total number of double bonds | 5.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +triple bonds count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +total number of quadruple bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +quintuple bonds count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +total number of hextuple bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of one and a half bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of two and a half bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +total number of three and a half bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +total number of four and a half bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +five and a half bonds count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +total number of aromatic bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of ionic bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +hydrogen bonds count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +total number of three-center bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of dative one-electron bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +total number of dative two-electron bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of zero-order bonds | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +total number of bonds | 59.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +rotable bonds count | 6.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +total number of valence electrons | 140.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +mass of a molecule | 0.1007 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +ratio of carbon atoms | 0.4107 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +percent of hydrogen atoms | 0.5357 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +ratio of nitrogen atoms | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +percent of oxygen atoms | 0.0536 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +carbon atoms count | 23.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +hydrogen atoms count | 30.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of nitrogen atoms | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +total number of oxygen atoms | 3.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of atoms | 56.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +hydrogen bond acceptors count | 3.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +hydrogen bond donors count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1st principal moments ratio | 0.0045 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +second PMI | 0.0072 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +2nd principal moments ratio (PMI) | 0.0073 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +the deviation of a surface or object from a perfect sphere | 0.5362 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +eccentricity of a molecule | 0.9899 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +first normalized principal moments ratio | 0.1419 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +2nd normalized principal moments ratio | 0.9667 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +radius of gyration of a molecule | 4.2126 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +spherocity index | 0.2520 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +unique canonical carbon rankings | 23.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +unique canonical hydrogen rankings | 16.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +unique canonical nitrogen rankings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +unique canonical oxygen rankings | 3.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of unique environments for phosphorus | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +unique canonical sulfur rankings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +unique canonical fluorine rankings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +unique canonical chlorine rankings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of unique environments for bromine | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of unique environments for iodine | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of carboxyl groups | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of CO groups | 2.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of C4H10O groups | 1.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +alkanol group count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of thiol groups | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of halogen groups | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +amine group count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of amide groups | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of ketone groups | 1.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is carboxyl group present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is carbonyl group present | 1.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is ether group present | 1.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain alkanol group | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is thiol group present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain halogen group | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain amine group | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is amide group present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is ketone group present | 1.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of cyclopropane rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +spiropentane rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +cyclobutane rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of cyclopentane rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +furan rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +thiophene rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +pyrrole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 2h-pyrrole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 3h-pyrrole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of pyrazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 2h-imidazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,2,3-triazole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,2,4-triazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,2-dithiole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,3-dithiole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +3h-1,2-oxathiole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of isoxazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of oxazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of thiazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of isothiazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,2,3-oxadiazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,2,4-oxadiazole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,2,5-oxadiazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,3,4-oxadiazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,2,4-dioxazole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,3,2-dioxazole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,3,4-dioxazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,3-oxathiole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +benzene rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +cyclohexane rings count | 2.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +2h-pyran rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 4h-pyran rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +2h-pyran-2-one rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 4h-pyran-4-one rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,2-dioxin rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,3-dioxin rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of pyridine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +pyridazine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of pyrimidine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of pyrazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of piperazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,3,5-triazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,2,4-triazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,2,3-triazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +4h-1,2-oxazine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +2h-1,3-oxazine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 6h-1,3-oxazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +6h-1,2-oxazine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,4-oxazine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +2h-1,2-oxazine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 4h-1,4-oxazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,2,6-oxathiazine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,2,4-oxadiazine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +morpholine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +azepine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of oxepin rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of thiepin rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 4h-1,2-diazepine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of indene rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +2h-indene rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of benzofuran rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of isobenzofuran rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +benzo-b-thiophene rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +benzo-c-thiophene rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +indole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 3h-indole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1h-indole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of indazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of benzisoxazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of benzoxazole rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +2,1-benzisoxazole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +naphthalene rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +octahydronaphthalene rings count | 1.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 2h-1-benzopyran rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1h-2-benzopyran-1-one rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +quinoline rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +isoquinoline rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of cinnoline rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of quinazoline rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,8-napthyhridine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,7-napththyridine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +1,5-napththridine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1,6-napthyridine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +4h-3,1-benzoxazine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +2h-1,2-benzoxazine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of anthracene rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of phenanthrene rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +phenalene rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of fluorene rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +carbazole rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +xanthene rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +number of acridine rings | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +norpinane rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +7h-purine rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +steroid-ring-system rings count | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is cyclopropane ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is spiropentane ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain cyclobutane rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain cyclopentane rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is furan ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain thiophene rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain pyrrole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 2h-pyrrole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 3h-pyrrole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is pyrazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 2h-imidazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,2,3-triazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,2-dithiole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain isoxazole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain oxazole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is thiazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is isothiazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,2,4-oxadiazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,2,4-dioxazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,3,2-dioxazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,3,4-dioxazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is benzene ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is cyclohexane ring present | 1.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 2h-pyran rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 4h-pyran ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,2-dioxin ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,3-dioxin ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain pyridine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain pyridazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is pyrimidine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain pyrazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is piperazine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,3,5-triazine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,2,4-triazine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 6h-1,3-oxazine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 2h-1,2-oxazine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,2,4-oxadiazine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,3,5-oxadiazine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is morpholine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain azepine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is oxepin ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain thiepin rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 4h-1,2-diazepine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is indene ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 2h-indene ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain benzofuran rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is isobenzofuran ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is benzo-b-thiophene ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is benzo-c-thiophene ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is indole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 3h-indole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1h-indole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain indazole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is benzisoxazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is benzoxazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 2,1-benzisoxazole ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is naphthalene ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is octahydronaphthalene ring present | 1.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 2h-1-benzopyran ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain quinoline rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain isoquinoline rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain cinnoline rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is quinazoline ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,8-napthyhridine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,7-napththyridine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 1,5-napththridine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is anthracene ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain phenanthrene rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain phenalene rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is fluorene ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain carbazole rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is xanthene ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +does the molecule contain acridine rin | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is norpinane ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is 7h-purine ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +is steroid-ring-system ring present | 0.0000 | CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 +single bonds count | 30.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +double bonds count | 2.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of triple bonds | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of quadruple bonds | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +total number of quintuple bonds | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +hextuple bonds count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of one and a half bonds | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +total number of two and a half bonds | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +three and a half bonds count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +total number of four and a half bonds | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +total number of five and a half bonds | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +aromatic bonds count | 12.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +ionic bonds count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +hydrogen bonds count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +total number of three-center bonds | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of dative one-electron bonds | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of dative two-electron bonds | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +total number of zero-order bonds | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of bonds | 44.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of rotable bonds | 5.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +valence electrons count | 130.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +molecular mass | 0.1076 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +ratio of carbon atoms | 0.4048 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +ratio of hydrogen atoms | 0.4048 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +nitrogen atoms ratio | 0.1190 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +percent of oxygen atoms | 0.0238 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +carbon atoms count | 17.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +hydrogen atoms count | 17.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of nitrogen atoms | 5.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of oxygen atoms | 1.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of atoms | 42.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +hydrogen bond acceptors count | 6.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of hydrogen bond donors | 2.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +first PMI | 0.0058 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +2nd principal moments ratio | 0.0082 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +2nd principal moments ratio (PMI) | 0.0085 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +the deviation of a surface or object from a perfect sphere | 0.5776 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +eccentricity of a molecule | 0.9875 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +first NPR | 0.1578 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +second NPR | 0.9491 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +root-mean-square distance of the atoms from its center of mass | 4.3950 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +spherocity index of a molecule | 0.1849 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of unique environments for carbon | 14.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +unique canonical hydrogen rankings | 8.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of unique environments for nitrogen | 5.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +unique canonical oxygen rankings | 1.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of unique environments for phosphorus | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +unique canonical sulfur rankings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +unique canonical fluorine rankings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +unique canonical chlorine rankings | 2.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of unique environments for bromine | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of unique environments for iodine | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +carboxyl group count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of carbonyl groups | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of ether groups | 1.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +alkanol group count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +thiol group count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +halogen group count | 2.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of amine groups | 2.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of amide groups | 2.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of ketone groups | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain carboxyl group | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain carbonyl group | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is ether group present | 1.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is alkanol group present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain thiol group | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is halogen group present | 1.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain amine group | 1.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain amide group | 1.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain ketone group | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of cyclopropane rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of spiropentane rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +cyclobutane rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +cyclopentane rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of furan rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +thiophene rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +pyrrole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 2h-pyrrole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 3h-pyrrole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +pyrazole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 2h-imidazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,2,3-triazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,2,4-triazole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,2-dithiole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,3-dithiole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +3h-1,2-oxathiole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +isoxazole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +oxazole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +thiazole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of isothiazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,2,3-oxadiazole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,2,4-oxadiazole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,2,5-oxadiazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,3,4-oxadiazole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,2,4-dioxazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,3,2-dioxazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,3,4-dioxazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,3-oxathiole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of benzene rings | 2.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +cyclohexane rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +2h-pyran rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +4h-pyran rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 2h-pyran-2-one rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 4h-pyran-4-one rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,2-dioxin rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,3-dioxin rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +pyridine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +pyridazine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +pyrimidine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of pyrazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of piperazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,3,5-triazine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,2,4-triazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,2,3-triazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +4h-1,2-oxazine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +2h-1,3-oxazine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 6h-1,3-oxazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +6h-1,2-oxazine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,4-oxazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +2h-1,2-oxazine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 4h-1,4-oxazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,2,6-oxathiazine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,2,4-oxadiazine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,3,5-oxadiazine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +morpholine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of azepine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of oxepin rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of thiepin rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 4h-1,2-diazepine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of indene rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 2h-indene rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of benzofuran rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of isobenzofuran rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of benzo-b-thiophene rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +benzo-c-thiophene rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of indole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +3h-indole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1h-indole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of indazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of benzisoxazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of benzoxazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 2,1-benzisoxazole rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of naphthalene rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of octahydronaphthalene rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 2h-1-benzopyran rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +quinoline rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +isoquinoline rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of cinnoline rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of quinazoline rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,8-napthyhridine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1,7-napththyridine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,5-napththridine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +1,6-napthyridine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +2h-1,4-benzoxazine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +2h-1,2-benzoxazine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +anthracene rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +phenanthrene rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +phenalene rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of fluorene rings | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +carbazole rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +xanthene rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +acridine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +norpinane rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +7h-purine rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +steroid-ring-system rings count | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is cyclopropane ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain spiropentane rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is cyclobutane ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is cyclopentane ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is furan ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain thiophene rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is pyrrole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 2h-pyrrole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 3h-pyrrole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is pyrazole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain isoxazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain oxazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is thiazole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is isothiazole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain benzene rin | 1.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is cyclohexane ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 2h-pyran rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 4h-pyran rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,2-dioxin ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,3-dioxin ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is pyridine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain pyridazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain pyrimidine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain pyrazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain piperazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,3,5-triazine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,2,4-triazine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 4h-1,2-oxazine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 2h-1,2-oxazine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 4h-1,4-oxazine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,2,5-oxathiazine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is morpholine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain azepine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is oxepin ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain thiepin rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 4h-1,2-diazepine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain indene rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 2h-indene rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is benzofuran ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain isobenzofuran rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is benzo-b-thiophene ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is indole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 3h-indole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1h-indole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is indazole ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain benzisoxazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain benzoxazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is naphthalene ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is octahydronaphthalene ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is quinoline ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is isoquinoline ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain cinnoline rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain quinazoline rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,8-napthyhridine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,7-napththyridine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1,6-napthyridine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is anthracene ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is phenanthrene ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is phenalene ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain fluorene rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain carbazole rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain xanthene rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +is acridine ring present | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain norpinane rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain 7h-purine rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 +number of single bonds | 23.0000 | CC(O)C1CC2CN2C1 +double bonds count | 0.0000 | CC(O)C1CC2CN2C1 +triple bonds count | 0.0000 | CC(O)C1CC2CN2C1 +quadruple bonds count | 0.0000 | CC(O)C1CC2CN2C1 +number of quintuple bonds | 0.0000 | CC(O)C1CC2CN2C1 +total number of hextuple bonds | 0.0000 | CC(O)C1CC2CN2C1 +number of one and a half bonds | 0.0000 | CC(O)C1CC2CN2C1 +number of two and a half bonds | 0.0000 | CC(O)C1CC2CN2C1 +number of three and a half bonds | 0.0000 | CC(O)C1CC2CN2C1 +total number of four and a half bonds | 0.0000 | CC(O)C1CC2CN2C1 +number of five and a half bonds | 0.0000 | CC(O)C1CC2CN2C1 +number of aromatic bonds | 0.0000 | CC(O)C1CC2CN2C1 +number of ionic bonds | 0.0000 | CC(O)C1CC2CN2C1 +hydrogen bonds count | 0.0000 | CC(O)C1CC2CN2C1 +three-center bonds count | 0.0000 | CC(O)C1CC2CN2C1 +number of dative one-electron bonds | 0.0000 | CC(O)C1CC2CN2C1 +number of dative two-electron bonds | 0.0000 | CC(O)C1CC2CN2C1 +total number of zero-order bonds | 0.0000 | CC(O)C1CC2CN2C1 +total number of bonds | 23.0000 | CC(O)C1CC2CN2C1 +total number of rotable bonds | 3.0000 | CC(O)C1CC2CN2C1 +number of valence electrons | 52.0000 | CC(O)C1CC2CN2C1 +molecular mass | 0.0350 | CC(O)C1CC2CN2C1 +percent of carbon atoms | 0.3182 | CC(O)C1CC2CN2C1 +ratio of hydrogen atoms | 0.5909 | CC(O)C1CC2CN2C1 +ratio of nitrogen atoms | 0.0455 | CC(O)C1CC2CN2C1 +oxygen atoms ratio | 0.0455 | CC(O)C1CC2CN2C1 +total number of carbon atoms | 7.0000 | CC(O)C1CC2CN2C1 +hydrogen atoms count | 13.0000 | CC(O)C1CC2CN2C1 +total number of nitrogen atoms | 1.0000 | CC(O)C1CC2CN2C1 +number of oxygen atoms | 1.0000 | CC(O)C1CC2CN2C1 +total number of atoms | 22.0000 | CC(O)C1CC2CN2C1 +total number of hydrogen bond acceptors | 2.0000 | CC(O)C1CC2CN2C1 +hydrogen bond donors count | 1.0000 | CC(O)C1CC2CN2C1 +first principal moments ratio | 0.0008 | CC(O)C1CC2CN2C1 +second principal moments ratio (PMI) | 0.0006 | CC(O)C1CC2CN2C1 +third principal moments ratio | 0.0006 | CC(O)C1CC2CN2C1 +the deviation of a surface or object from a perfect sphere | 0.4293 | CC(O)C1CC2CN2C1 +eccentricity | 0.9570 | CC(O)C1CC2CN2C1 +first NPR | 0.2899 | CC(O)C1CC2CN2C1 +second normalized principal moments ratio | 0.9439 | CC(O)C1CC2CN2C1 +RMS distance of the molecule's atoms from its center of mass | 2.0945 | CC(O)C1CC2CN2C1 +spherocity index of a molecule | 0.3790 | CC(O)C1CC2CN2C1 +unique canonical carbon rankings | 7.0000 | CC(O)C1CC2CN2C1 +number of unique environments for hydrogen | 8.0000 | CC(O)C1CC2CN2C1 +number of unique environments for nitrogen | 1.0000 | CC(O)C1CC2CN2C1 +unique canonical oxygen rankings | 1.0000 | CC(O)C1CC2CN2C1 +unique canonical phosphorus rankings | 0.0000 | CC(O)C1CC2CN2C1 +number of unique environments for sulfur | 0.0000 | CC(O)C1CC2CN2C1 +number of unique environments for fluorine | 0.0000 | CC(O)C1CC2CN2C1 +number of unique environments for chlorine | 0.0000 | CC(O)C1CC2CN2C1 +unique canonical bromine rankings | 0.0000 | CC(O)C1CC2CN2C1 +unique canonical iodine rankings | 0.0000 | CC(O)C1CC2CN2C1 +number of CHO2 groups | 0.0000 | CC(O)C1CC2CN2C1 +carbonyl group count | 0.0000 | CC(O)C1CC2CN2C1 +ether group count | 0.0000 | CC(O)C1CC2CN2C1 +number of alkanol groups | 1.0000 | CC(O)C1CC2CN2C1 +thiol group count | 0.0000 | CC(O)C1CC2CN2C1 +number of halogen groups | 0.0000 | CC(O)C1CC2CN2C1 +number of amine groups | 0.0000 | CC(O)C1CC2CN2C1 +number of amide groups | 0.0000 | CC(O)C1CC2CN2C1 +number of ketone groups | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain carboxyl group | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain carbonyl group | 0.0000 | CC(O)C1CC2CN2C1 +is ether group present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain alkanol group | 1.0000 | CC(O)C1CC2CN2C1 +is thiol group present | 0.0000 | CC(O)C1CC2CN2C1 +is halogen group present | 0.0000 | CC(O)C1CC2CN2C1 +is amine group present | 0.0000 | CC(O)C1CC2CN2C1 +is amide group present | 0.0000 | CC(O)C1CC2CN2C1 +is ketone group present | 0.0000 | CC(O)C1CC2CN2C1 +number of cyclopropane rings | 0.0000 | CC(O)C1CC2CN2C1 +number of spiropentane rings | 0.0000 | CC(O)C1CC2CN2C1 +number of cyclobutane rings | 0.0000 | CC(O)C1CC2CN2C1 +cyclopentane rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of furan rings | 0.0000 | CC(O)C1CC2CN2C1 +thiophene rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of pyrrole rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 2h-pyrrole rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 3h-pyrrole rings | 0.0000 | CC(O)C1CC2CN2C1 +number of pyrazole rings | 0.0000 | CC(O)C1CC2CN2C1 +2h-imidazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +1,2,3-triazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,2,4-triazole rings | 0.0000 | CC(O)C1CC2CN2C1 +1,2-dithiole rings count | 0.0000 | CC(O)C1CC2CN2C1 +1,3-dithiole rings count | 0.0000 | CC(O)C1CC2CN2C1 +3h-1,2-oxathiole rings count | 0.0000 | CC(O)C1CC2CN2C1 +isoxazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +oxazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of thiazole rings | 0.0000 | CC(O)C1CC2CN2C1 +number of isothiazole rings | 0.0000 | CC(O)C1CC2CN2C1 +1,2,3-oxadiazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,2,4-oxadiazole rings | 0.0000 | CC(O)C1CC2CN2C1 +1,2,5-oxadiazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +1,3,4-oxadiazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +1,2,3,4-oxatriazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,2,4-dioxazole rings | 0.0000 | CC(O)C1CC2CN2C1 +1,3,2-dioxazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,3,4-dioxazole rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,3-oxathiole rings | 0.0000 | CC(O)C1CC2CN2C1 +benzene rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of cyclohexane rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 2h-pyran rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 4h-pyran rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 2h-pyran-2-one rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 4h-pyran-4-one rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,2-dioxin rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,3-dioxin rings | 0.0000 | CC(O)C1CC2CN2C1 +pyridine rings count | 0.0000 | CC(O)C1CC2CN2C1 +pyridazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of pyrimidine rings | 0.0000 | CC(O)C1CC2CN2C1 +number of pyrazine rings | 0.0000 | CC(O)C1CC2CN2C1 +piperazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,3,5-triazine rings | 0.0000 | CC(O)C1CC2CN2C1 +1,2,4-triazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,2,3-triazine rings | 0.0000 | CC(O)C1CC2CN2C1 +4h-1,2-oxazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +2h-1,3-oxazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +6h-1,3-oxazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 6h-1,2-oxazine rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,4-oxazine rings | 0.0000 | CC(O)C1CC2CN2C1 +2h-1,2-oxazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 4h-1,4-oxazine rings | 0.0000 | CC(O)C1CC2CN2C1 +1,2,5-oxathiazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,2,6-oxathiazine rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,2,4-oxadiazine rings | 0.0000 | CC(O)C1CC2CN2C1 +1,3,5-oxadiazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of morpholine rings | 0.0000 | CC(O)C1CC2CN2C1 +azepine rings count | 0.0000 | CC(O)C1CC2CN2C1 +oxepin rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of thiepin rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 4h-1,2-diazepine rings | 0.0000 | CC(O)C1CC2CN2C1 +number of indene rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 2h-indene rings | 0.0000 | CC(O)C1CC2CN2C1 +benzofuran rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of isobenzofuran rings | 0.0000 | CC(O)C1CC2CN2C1 +benzo-b-thiophene rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of benzo-c-thiophene rings | 0.0000 | CC(O)C1CC2CN2C1 +number of indole rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 3h-indole rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 1h-indole rings | 0.0000 | CC(O)C1CC2CN2C1 +cyclopenta-b-pyridine rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(O)C1CC2CN2C1 +indazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of benzisoxazole rings | 0.0000 | CC(O)C1CC2CN2C1 +benzoxazole rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 2,1-benzisoxazole rings | 0.0000 | CC(O)C1CC2CN2C1 +number of naphthalene rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(O)C1CC2CN2C1 +number of octahydronaphthalene rings | 0.0000 | CC(O)C1CC2CN2C1 +2h-1-benzopyran rings count | 0.0000 | CC(O)C1CC2CN2C1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC(O)C1CC2CN2C1 +1h-2-benzopyran-1-one rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC(O)C1CC2CN2C1 +number of quinoline rings | 0.0000 | CC(O)C1CC2CN2C1 +number of isoquinoline rings | 0.0000 | CC(O)C1CC2CN2C1 +cinnoline rings count | 0.0000 | CC(O)C1CC2CN2C1 +quinazoline rings count | 0.0000 | CC(O)C1CC2CN2C1 +1,8-napthyhridine rings count | 0.0000 | CC(O)C1CC2CN2C1 +1,7-napththyridine rings count | 0.0000 | CC(O)C1CC2CN2C1 +1,5-napththridine rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of 1,6-napthyridine rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC(O)C1CC2CN2C1 +4h-3,1-benzoxazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +2h-1,2-benzoxazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +4h-1,3-benzoxazine rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of anthracene rings | 0.0000 | CC(O)C1CC2CN2C1 +number of phenanthrene rings | 0.0000 | CC(O)C1CC2CN2C1 +phenalene rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of fluorene rings | 0.0000 | CC(O)C1CC2CN2C1 +number of carbazole rings | 0.0000 | CC(O)C1CC2CN2C1 +number of xanthene rings | 0.0000 | CC(O)C1CC2CN2C1 +acridine rings count | 0.0000 | CC(O)C1CC2CN2C1 +number of norpinane rings | 0.0000 | CC(O)C1CC2CN2C1 +number of 7h-purine rings | 0.0000 | CC(O)C1CC2CN2C1 +steroid-ring-system rings count | 0.0000 | CC(O)C1CC2CN2C1 +is cyclopropane ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain spiropentane rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain cyclobutane rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain cyclopentane rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain furan rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain thiophene rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain pyrrole rin | 0.0000 | CC(O)C1CC2CN2C1 +is 2h-pyrrole ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain pyrazole rin | 0.0000 | CC(O)C1CC2CN2C1 +is 2h-imidazole ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC(O)C1CC2CN2C1 +is 1,2-dithiole ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain isoxazole rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain oxazole rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain thiazole rin | 0.0000 | CC(O)C1CC2CN2C1 +is isothiazole ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC(O)C1CC2CN2C1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC(O)C1CC2CN2C1 +is 1,3,2-dioxazole ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 1,3,4-dioxazole ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(O)C1CC2CN2C1 +is benzene ring present | 0.0000 | CC(O)C1CC2CN2C1 +is cyclohexane ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 2h-pyran rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 4h-pyran rin | 0.0000 | CC(O)C1CC2CN2C1 +is 2h-pyran-2-one ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain pyridine rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain pyridazine rin | 0.0000 | CC(O)C1CC2CN2C1 +is pyrimidine ring present | 0.0000 | CC(O)C1CC2CN2C1 +is pyrazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain piperazine rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC(O)C1CC2CN2C1 +is 1,2,4-triazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 1,2,3-triazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 4h-1,2-oxazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 2h-1,3-oxazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 6h-1,3-oxazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(O)C1CC2CN2C1 +is 1,4-oxazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 2h-1,2-oxazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 4h-1,4-oxazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 1,2,5-oxathiazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 1,2,6-oxathiazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(O)C1CC2CN2C1 +is morpholine ring present | 0.0000 | CC(O)C1CC2CN2C1 +is azepine ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain oxepin rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain thiepin rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain indene rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 2h-indene rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain benzofuran rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain isobenzofuran rin | 0.0000 | CC(O)C1CC2CN2C1 +is benzo-b-thiophene ring present | 0.0000 | CC(O)C1CC2CN2C1 +is benzo-c-thiophene ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain indole rin | 0.0000 | CC(O)C1CC2CN2C1 +is 3h-indole ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1h-indole rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC(O)C1CC2CN2C1 +is indazole ring present | 0.0000 | CC(O)C1CC2CN2C1 +is benzisoxazole ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain benzoxazole rin | 0.0000 | CC(O)C1CC2CN2C1 +is 2,1-benzisoxazole ring present | 0.0000 | CC(O)C1CC2CN2C1 +is naphthalene ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC(O)C1CC2CN2C1 +is octahydronaphthalene ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC(O)C1CC2CN2C1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC(O)C1CC2CN2C1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(O)C1CC2CN2C1 +is quinoline ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain isoquinoline rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain cinnoline rin | 0.0000 | CC(O)C1CC2CN2C1 +is quinazoline ring present | 0.0000 | CC(O)C1CC2CN2C1 +is 1,8-napthyhridine ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(O)C1CC2CN2C1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC(O)C1CC2CN2C1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(O)C1CC2CN2C1 +is anthracene ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain phenanthrene rin | 0.0000 | CC(O)C1CC2CN2C1 +is phenalene ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain fluorene rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain carbazole rin | 0.0000 | CC(O)C1CC2CN2C1 +is xanthene ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain acridine rin | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain norpinane rin | 0.0000 | CC(O)C1CC2CN2C1 +is 7h-purine ring present | 0.0000 | CC(O)C1CC2CN2C1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC(O)C1CC2CN2C1 +number of single bonds | 33.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +double bonds count | 2.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +total number of triple bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +quadruple bonds count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of quintuple bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +total number of hextuple bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +total number of one and a half bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +two and a half bonds count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of three and a half bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of four and a half bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of five and a half bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of aromatic bonds | 12.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +total number of ionic bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +total number of hydrogen bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +total number of three-center bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of dative one-electron bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +total number of dative two-electron bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of zero-order bonds | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of bonds | 47.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of rotable bonds | 6.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of valence electrons | 128.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +molecular mass | 0.0984 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +percent of carbon atoms | 0.3696 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +hydrogen atoms ratio | 0.4783 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +ratio of nitrogen atoms | 0.0870 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +percent of oxygen atoms | 0.0435 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +carbon atoms count | 17.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +total number of hydrogen atoms | 22.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of nitrogen atoms | 4.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of oxygen atoms | 2.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +atoms count | 46.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +total number of hydrogen bond acceptors | 5.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +total number of hydrogen bond donors | 1.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +first principal moments ratio | 0.0080 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +2nd principal moments ratio | 0.0037 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +third PMI | 0.0043 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +asphericity of a molecule | 0.4002 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +eccentricity of a molecule | 0.9037 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +first normalized principal moments ratio | 0.4282 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +second normalized principal moments ratio | 0.8517 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +RMS distance of the molecule's atoms from its center of mass | 3.4053 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +closeness to a perfect sphere | 0.4368 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of unique environments for carbon | 13.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of unique environments for hydrogen | 8.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +unique canonical nitrogen rankings | 4.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of unique environments for oxygen | 2.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of unique environments for phosphorus | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +unique canonical sulfur rankings | 1.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of unique environments for fluorine | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +unique canonical chlorine rankings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +unique canonical bromine rankings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of unique environments for iodine | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of carboxyl groups | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of CO groups | 1.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +ether group count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of alkanol groups | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of HSR groups | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +halogen group count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of amine groups | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +amide group count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +ketone group count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is carboxyl group present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is carbonyl group present | 1.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is ether group present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain alkanol group | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain thiol group | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain halogen group | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain amine group | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain amide group | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is ketone group present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +cyclopropane rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +spiropentane rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of cyclobutane rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of cyclopentane rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of furan rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +thiophene rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +pyrrole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +2h-pyrrole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +3h-pyrrole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +pyrazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +2h-imidazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,2,3-triazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,2,4-triazole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,2-dithiole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,3-dithiole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +isoxazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of oxazole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +thiazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of isothiazole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,2,3-oxadiazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,2,4-oxadiazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,2,5-oxadiazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,2,4-dioxazole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,3,2-dioxazole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,3,4-dioxazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,3-oxathiole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of benzene rings | 1.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of cyclohexane rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +2h-pyran rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +4h-pyran rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +2h-pyran-2-one rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +4h-pyran-4-one rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,2-dioxin rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,3-dioxin rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of pyridine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of pyridazine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of pyrimidine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of pyrazine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +piperazine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,3,5-triazine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,2,4-triazine rings | 1.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,2,3-triazine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +4h-1,2-oxazine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +2h-1,3-oxazine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 6h-1,3-oxazine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 6h-1,2-oxazine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,4-oxazine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 2h-1,2-oxazine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 4h-1,4-oxazine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,2,5-oxathiazine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,2,6-oxathiazine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +morpholine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of azepine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of oxepin rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of thiepin rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 4h-1,2-diazepine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of indene rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 2h-indene rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of benzofuran rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of isobenzofuran rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of benzo-b-thiophene rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of benzo-c-thiophene rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +indole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 3h-indole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1h-indole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +cyclopenta-b-pyridine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +indazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +benzisoxazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +benzoxazole rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 2,1-benzisoxazole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of naphthalene rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +octahydronaphthalene rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +2h-1-benzopyran rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of quinoline rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of isoquinoline rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of cinnoline rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of quinazoline rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,8-napthyhridine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,7-napththyridine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +1,5-napththridine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1,6-napthyridine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +2h-1,3-benzoxazine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +2h-1,4-benzoxazine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +4h-3,1-benzoxazine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +4h-1,3-benzoxazine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of anthracene rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +phenanthrene rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +phenalene rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +fluorene rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of carbazole rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +xanthene rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +acridine rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of norpinane rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of 7h-purine rings | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +steroid-ring-system rings count | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is cyclopropane ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is spiropentane ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is cyclobutane ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain cyclopentane rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain furan rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is thiophene ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is pyrrole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 2h-pyrrole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 3h-pyrrole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is pyrazole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1,2,4-triazole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1,2-dithiole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is isoxazole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is oxazole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is thiazole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is isothiazole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1,2,4-dioxazole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1,3,2-dioxazole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1,3,4-dioxazole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is benzene ring present | 1.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is cyclohexane ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 2h-pyran rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 4h-pyran ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 2h-pyran-2-one ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 4h-pyran-4-one ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain pyridine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is pyridazine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is pyrimidine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is pyrazine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is piperazine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1,2,4-triazine ring present | 1.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 4h-1,4-oxazine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is morpholine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain azepine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is oxepin ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain thiepin rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is indene ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 2h-indene rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is benzofuran ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is isobenzofuran ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is indole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 3h-indole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1h-indole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain indazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain benzisoxazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain benzoxazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain naphthalene rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is octahydronaphthalene ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain quinoline rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain isoquinoline rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain cinnoline rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain quinazoline rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1,7-napththyridine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain anthracene rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain phenanthrene rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain phenalene rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain fluorene rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is carbazole ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is xanthene ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is acridine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain norpinane rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +is 7h-purine ring present | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O +number of single bonds | 19.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of double bonds | 1.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of triple bonds | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of quadruple bonds | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of quintuple bonds | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +total number of hextuple bonds | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +one and a half bonds count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +two and a half bonds count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of three and a half bonds | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of four and a half bonds | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of five and a half bonds | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of aromatic bonds | 10.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +ionic bonds count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +hydrogen bonds count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +three-center bonds count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +dative one-electron bonds count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of dative two-electron bonds | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of zero-order bonds | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of bonds | 30.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +total number of rotable bonds | 1.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +valence electrons count | 84.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +molecular weight | 0.0663 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +carbon atoms ratio | 0.3793 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +hydrogen atoms ratio | 0.4483 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +percent of nitrogen atoms | 0.1034 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +ratio of oxygen atoms | 0.0345 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +total number of carbon atoms | 11.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +total number of hydrogen atoms | 13.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +nitrogen atoms count | 3.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +oxygen atoms count | 1.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +atoms count | 29.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of hydrogen bond acceptors | 4.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of hydrogen bond donors | 1.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +first PMI | 0.0021 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +second PMI | 0.0030 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +third PMI | 0.0033 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.6130 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +eccentricity | 0.9884 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1st normalized principal moments ratio | 0.1516 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +second normalized principal moments ratio | 0.9025 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +RMS distance of the molecule's atoms from its center of mass | 3.4012 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +spherocity index of a molecule | 0.1960 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +unique canonical carbon rankings | 9.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of unique environments for hydrogen | 5.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of unique environments for nitrogen | 3.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +unique canonical oxygen rankings | 1.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of unique environments for phosphorus | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of unique environments for sulfur | 1.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of unique environments for fluorine | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +unique canonical chlorine rankings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of unique environments for bromine | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of unique environments for iodine | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +carboxyl group count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of CO groups | 1.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of C4H10O groups | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +alkanol group count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of thiol groups | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of halogen groups | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +amine group count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +amide group count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +ketone group count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain carboxyl group | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is carbonyl group present | 1.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain ether group | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is alkanol group present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain thiol group | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is halogen group present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is amine group present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is amide group present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is ketone group present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of cyclopropane rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +spiropentane rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of cyclobutane rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +cyclopentane rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of furan rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of thiophene rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +pyrrole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 2h-pyrrole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 3h-pyrrole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of pyrazole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 2h-imidazole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,2,3-triazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,2,4-triazole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,2-dithiole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,3-dithiole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 3h-1,2-oxathiole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +isoxazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +oxazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of thiazole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of isothiazole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,2,3-oxadiazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,2,4-oxadiazole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,2,5-oxadiazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,3,4-oxadiazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,2,4-dioxazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,3,2-dioxazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,3,4-dioxazole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,3-oxathiole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +benzene rings count | 1.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of cyclohexane rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +2h-pyran rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 4h-pyran rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +2h-pyran-2-one rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 4h-pyran-4-one rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,2-dioxin rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,3-dioxin rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +pyridine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of pyridazine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of pyrimidine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +pyrazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of piperazine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,3,5-triazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,2,4-triazine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,2,3-triazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +4h-1,2-oxazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 2h-1,3-oxazine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 6h-1,3-oxazine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +6h-1,2-oxazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,4-oxazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +2h-1,2-oxazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +4h-1,4-oxazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,2,6-oxathiazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,2,4-oxadiazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of morpholine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +azepine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +oxepin rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +thiepin rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +4h-1,2-diazepine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +indene rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +2h-indene rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of benzofuran rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +isobenzofuran rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +benzo-b-thiophene rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +benzo-c-thiophene rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of indole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 3h-indole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1h-indole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +cyclopenta-b-pyridine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +indazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +benzisoxazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +benzoxazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +2,1-benzisoxazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of naphthalene rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +octahydronaphthalene rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 2h-1-benzopyran rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1h-2-benzopyran-1-one rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +3h-2-benzopyran-1-one rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +quinoline rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of isoquinoline rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of cinnoline rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +quinazoline rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,8-napthyhridine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,7-napththyridine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1,5-napththridine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +1,6-napthyridine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +4h-3,1-benzoxazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +2h-1,2-benzoxazine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +anthracene rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of phenanthrene rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of phenalene rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of fluorene rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +carbazole rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +xanthene rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +acridine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +number of norpinane rings | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +7h-purine rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +steroid-ring-system rings count | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain cyclopropane rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain spiropentane rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain cyclobutane rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is cyclopentane ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is furan ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain thiophene rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is pyrrole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 3h-pyrrole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain pyrazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 2h-imidazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,2,4-triazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,3-dithiole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain isoxazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain oxazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain thiazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is isothiazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,2,4-oxadiazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,2,4-dioxazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,3,2-dioxazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,3,4-dioxazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,3-oxathiole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain benzene rin | 1.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is cyclohexane ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 2h-pyran ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 4h-pyran ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 2h-pyran-2-one ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,2-dioxin ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,3-dioxin ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain pyridine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is pyridazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain pyrimidine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain pyrazine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is piperazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,2,4-triazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 4h-1,2-oxazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 2h-1,3-oxazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 2h-1,2-oxazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 4h-1,4-oxazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is morpholine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is azepine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is oxepin ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain thiepin rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 4h-1,2-diazepine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is indene ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 2h-indene ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is benzofuran ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is isobenzofuran ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain indole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 3h-indole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1h-indole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain indazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is benzisoxazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is benzoxazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is naphthalene ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 2h-1-benzopyran ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is quinoline ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain isoquinoline rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is cinnoline ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is quinazoline ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,8-napthyhridine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1,5-napththridine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain anthracene rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain phenanthrene rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is phenalene ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain fluorene rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is carbazole ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain xanthene rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is acridine ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +is norpinane ring present | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain 7h-purine rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC(C)(C)NC(=O)c1ccc2nsnc2c1 +total number of single bonds | 26.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +total number of double bonds | 2.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +triple bonds count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +quadruple bonds count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +total number of quintuple bonds | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of hextuple bonds | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +one and a half bonds count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of two and a half bonds | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +three and a half bonds count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of four and a half bonds | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +total number of five and a half bonds | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of aromatic bonds | 12.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of ionic bonds | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +total number of hydrogen bonds | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +three-center bonds count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of dative one-electron bonds | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +dative two-electron bonds count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of zero-order bonds | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +total number of bonds | 40.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of rotable bonds | 5.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +valence electrons count | 112.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +mass of a molecule | 0.0839 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +ratio of carbon atoms | 0.4474 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +ratio of hydrogen atoms | 0.4211 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +nitrogen atoms ratio | 0.0526 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +ratio of oxygen atoms | 0.0789 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +carbon atoms count | 17.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +hydrogen atoms count | 16.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +nitrogen atoms count | 2.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of oxygen atoms | 3.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +total number of atoms | 38.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of hydrogen bond acceptors | 4.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +hydrogen bond donors count | 1.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1st principal moments ratio | 0.0031 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +second PMI | 0.0077 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +third PMI | 0.0083 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +the deviation of a surface or object from a perfect sphere | 0.7382 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +eccentricity | 0.9961 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1st normalized principal moments ratio | 0.0878 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +2nd normalized principal moments ratio | 0.9262 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +RMS distance of the molecule's atoms from its center of mass | 4.7823 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +spherocity index of a molecule | 0.0377 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of unique environments for carbon | 17.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of unique environments for hydrogen | 11.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of unique environments for nitrogen | 2.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +unique canonical oxygen rankings | 3.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +unique canonical phosphorus rankings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of unique environments for sulfur | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +unique canonical fluorine rankings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of unique environments for chlorine | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of unique environments for bromine | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of unique environments for iodine | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of carboxyl groups | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of carbonyl groups | 1.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +ether group count | 2.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of alkanol groups | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +thiol group count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of halogen groups | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +amine group count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of amide groups | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +ketone group count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is carboxyl group present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is carbonyl group present | 1.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain ether group | 1.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain alkanol group | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is thiol group present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain halogen group | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is amine group present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is amide group present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is ketone group present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +cyclopropane rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +spiropentane rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of cyclobutane rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +cyclopentane rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of furan rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +thiophene rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +pyrrole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 2h-pyrrole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 3h-pyrrole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of pyrazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 2h-imidazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1,2,3-triazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2,4-triazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2-dithiole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,3-dithiole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of isoxazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +oxazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of thiazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +isothiazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1,2,3-oxadiazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2,4-dioxazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,3,2-dioxazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,3-oxathiole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of benzene rings | 1.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +cyclohexane rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 2h-pyran rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 4h-pyran rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +2h-pyran-2-one rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +4h-pyran-4-one rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2-dioxin rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,3-dioxin rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of pyridine rings | 1.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of pyridazine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +pyrimidine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of pyrazine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +piperazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1,3,5-triazine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2,4-triazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2,3-triazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +4h-1,2-oxazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +2h-1,3-oxazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1,4-oxazine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 2h-1,2-oxazine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2,6-oxathiazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2,4-oxadiazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +morpholine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +azepine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of oxepin rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of thiepin rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of indene rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 2h-indene rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +benzofuran rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of isobenzofuran rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of benzo-b-thiophene rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +benzo-c-thiophene rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +indole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 3h-indole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1h-indole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of indazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of benzisoxazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +benzoxazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of naphthalene rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +octahydronaphthalene rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +2h-1-benzopyran rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of quinoline rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of isoquinoline rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +cinnoline rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +quinazoline rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,8-napthyhridine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,7-napththyridine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1,5-napththridine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +1,6-napthyridine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +anthracene rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +phenanthrene rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of phenalene rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +fluorene rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +carbazole rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +xanthene rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of acridine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +norpinane rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +number of 7h-purine rings | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +steroid-ring-system rings count | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is cyclopropane ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain spiropentane rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is cyclobutane ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain cyclopentane rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain furan rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is thiophene ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain pyrrole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 3h-pyrrole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is pyrazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,2,3-triazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,2,4-triazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is isoxazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is oxazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain thiazole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain isothiazole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is benzene ring present | 1.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is cyclohexane ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 2h-pyran ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 4h-pyran ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,3-dioxin ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain pyridine rin | 1.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is pyridazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is pyrimidine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is pyrazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain piperazine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,4-oxazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 2h-1,2-oxazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain morpholine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is azepine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is oxepin ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain thiepin rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is indene ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is benzofuran ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is indole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain indazole rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is benzisoxazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is benzoxazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain naphthalene rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain quinoline rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain isoquinoline rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is cinnoline ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain quinazoline rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,8-napthyhridine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,7-napththyridine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,5-napththridine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 1,6-napthyridine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain anthracene rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is phenalene ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain fluorene rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is carbazole ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain xanthene rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is acridine ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is norpinane ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +is steroid-ring-system ring present | 0.0000 | Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 +total number of single bonds | 19.0000 | CNC(=O)C1CCOC1 +number of double bonds | 1.0000 | CNC(=O)C1CCOC1 +total number of triple bonds | 0.0000 | CNC(=O)C1CCOC1 +total number of quadruple bonds | 0.0000 | CNC(=O)C1CCOC1 +total number of quintuple bonds | 0.0000 | CNC(=O)C1CCOC1 +number of hextuple bonds | 0.0000 | CNC(=O)C1CCOC1 +total number of one and a half bonds | 0.0000 | CNC(=O)C1CCOC1 +two and a half bonds count | 0.0000 | CNC(=O)C1CCOC1 +total number of three and a half bonds | 0.0000 | CNC(=O)C1CCOC1 +number of four and a half bonds | 0.0000 | CNC(=O)C1CCOC1 +five and a half bonds count | 0.0000 | CNC(=O)C1CCOC1 +total number of aromatic bonds | 0.0000 | CNC(=O)C1CCOC1 +number of ionic bonds | 0.0000 | CNC(=O)C1CCOC1 +number of hydrogen bonds | 0.0000 | CNC(=O)C1CCOC1 +number of three-center bonds | 0.0000 | CNC(=O)C1CCOC1 +number of dative one-electron bonds | 0.0000 | CNC(=O)C1CCOC1 +number of dative two-electron bonds | 0.0000 | CNC(=O)C1CCOC1 +zero-order bonds count | 0.0000 | CNC(=O)C1CCOC1 +bonds count | 20.0000 | CNC(=O)C1CCOC1 +rotable bonds count | 2.0000 | CNC(=O)C1CCOC1 +number of valence electrons | 52.0000 | CNC(=O)C1CCOC1 +molecular mass | 0.0356 | CNC(=O)C1CCOC1 +carbon atoms ratio | 0.3000 | CNC(=O)C1CCOC1 +ratio of hydrogen atoms | 0.5500 | CNC(=O)C1CCOC1 +ratio of nitrogen atoms | 0.0500 | CNC(=O)C1CCOC1 +oxygen atoms ratio | 0.1000 | CNC(=O)C1CCOC1 +number of carbon atoms | 6.0000 | CNC(=O)C1CCOC1 +number of hydrogen atoms | 11.0000 | CNC(=O)C1CCOC1 +number of nitrogen atoms | 1.0000 | CNC(=O)C1CCOC1 +total number of oxygen atoms | 2.0000 | CNC(=O)C1CCOC1 +atoms count | 20.0000 | CNC(=O)C1CCOC1 +hydrogen bond acceptors count | 2.0000 | CNC(=O)C1CCOC1 +number of hydrogen bond donors | 1.0000 | CNC(=O)C1CCOC1 +first PMI | 0.0007 | CNC(=O)C1CCOC1 +second principal moments ratio (PMI) | 0.0007 | CNC(=O)C1CCOC1 +third principal moments ratio | 0.0008 | CNC(=O)C1CCOC1 +the deviation of a surface or object from a perfect sphere | 0.5028 | CNC(=O)C1CCOC1 +eccentricity of a molecule | 0.9791 | CNC(=O)C1CCOC1 +1st normalized principal moments ratio | 0.2032 | CNC(=O)C1CCOC1 +second normalized principal moments ratio | 0.8487 | CNC(=O)C1CCOC1 +root-mean-square distance of the atoms from its center of mass | 2.2288 | CNC(=O)C1CCOC1 +spherocity index | 0.2211 | CNC(=O)C1CCOC1 +unique canonical carbon rankings | 6.0000 | CNC(=O)C1CCOC1 +unique canonical hydrogen rankings | 6.0000 | CNC(=O)C1CCOC1 +unique canonical nitrogen rankings | 1.0000 | CNC(=O)C1CCOC1 +unique canonical oxygen rankings | 2.0000 | CNC(=O)C1CCOC1 +number of unique environments for phosphorus | 0.0000 | CNC(=O)C1CCOC1 +unique canonical sulfur rankings | 0.0000 | CNC(=O)C1CCOC1 +unique canonical fluorine rankings | 0.0000 | CNC(=O)C1CCOC1 +number of unique environments for chlorine | 0.0000 | CNC(=O)C1CCOC1 +number of unique environments for bromine | 0.0000 | CNC(=O)C1CCOC1 +unique canonical iodine rankings | 0.0000 | CNC(=O)C1CCOC1 +number of carboxyl groups | 0.0000 | CNC(=O)C1CCOC1 +carbonyl group count | 1.0000 | CNC(=O)C1CCOC1 +number of C4H10O groups | 1.0000 | CNC(=O)C1CCOC1 +number of alkanol groups | 0.0000 | CNC(=O)C1CCOC1 +number of HSR groups | 0.0000 | CNC(=O)C1CCOC1 +number of halogen groups | 0.0000 | CNC(=O)C1CCOC1 +amine group count | 0.0000 | CNC(=O)C1CCOC1 +number of amide groups | 0.0000 | CNC(=O)C1CCOC1 +ketone group count | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain carboxyl group | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain carbonyl group | 1.0000 | CNC(=O)C1CCOC1 +does the molecule contain ether group | 1.0000 | CNC(=O)C1CCOC1 +does the molecule contain alkanol group | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain thiol group | 0.0000 | CNC(=O)C1CCOC1 +is halogen group present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain amine group | 0.0000 | CNC(=O)C1CCOC1 +is amide group present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain ketone group | 0.0000 | CNC(=O)C1CCOC1 +cyclopropane rings count | 0.0000 | CNC(=O)C1CCOC1 +spiropentane rings count | 0.0000 | CNC(=O)C1CCOC1 +cyclobutane rings count | 0.0000 | CNC(=O)C1CCOC1 +cyclopentane rings count | 0.0000 | CNC(=O)C1CCOC1 +number of furan rings | 0.0000 | CNC(=O)C1CCOC1 +number of thiophene rings | 0.0000 | CNC(=O)C1CCOC1 +number of pyrrole rings | 0.0000 | CNC(=O)C1CCOC1 +2h-pyrrole rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 3h-pyrrole rings | 0.0000 | CNC(=O)C1CCOC1 +number of pyrazole rings | 0.0000 | CNC(=O)C1CCOC1 +2h-imidazole rings count | 0.0000 | CNC(=O)C1CCOC1 +1,2,3-triazole rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 1,2,4-triazole rings | 0.0000 | CNC(=O)C1CCOC1 +1,2-dithiole rings count | 0.0000 | CNC(=O)C1CCOC1 +1,3-dithiole rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 3h-1,2-oxathiole rings | 0.0000 | CNC(=O)C1CCOC1 +isoxazole rings count | 0.0000 | CNC(=O)C1CCOC1 +number of oxazole rings | 0.0000 | CNC(=O)C1CCOC1 +number of thiazole rings | 0.0000 | CNC(=O)C1CCOC1 +isothiazole rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 1,2,3-oxadiazole rings | 0.0000 | CNC(=O)C1CCOC1 +number of 1,2,4-oxadiazole rings | 0.0000 | CNC(=O)C1CCOC1 +1,2,5-oxadiazole rings count | 0.0000 | CNC(=O)C1CCOC1 +1,3,4-oxadiazole rings count | 0.0000 | CNC(=O)C1CCOC1 +1,2,3,4-oxatriazole rings count | 0.0000 | CNC(=O)C1CCOC1 +1,2,3,5-oxatriazole rings count | 0.0000 | CNC(=O)C1CCOC1 +3h-1,2,3-dioxazole rings count | 0.0000 | CNC(=O)C1CCOC1 +1,2,4-dioxazole rings count | 0.0000 | CNC(=O)C1CCOC1 +1,3,2-dioxazole rings count | 0.0000 | CNC(=O)C1CCOC1 +1,3,4-dioxazole rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CNC(=O)C1CCOC1 +number of 1,3-oxathiole rings | 0.0000 | CNC(=O)C1CCOC1 +benzene rings count | 0.0000 | CNC(=O)C1CCOC1 +number of cyclohexane rings | 0.0000 | CNC(=O)C1CCOC1 +2h-pyran rings count | 0.0000 | CNC(=O)C1CCOC1 +4h-pyran rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 2h-pyran-2-one rings | 0.0000 | CNC(=O)C1CCOC1 +4h-pyran-4-one rings count | 0.0000 | CNC(=O)C1CCOC1 +1,2-dioxin rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 1,3-dioxin rings | 0.0000 | CNC(=O)C1CCOC1 +pyridine rings count | 0.0000 | CNC(=O)C1CCOC1 +pyridazine rings count | 0.0000 | CNC(=O)C1CCOC1 +number of pyrimidine rings | 0.0000 | CNC(=O)C1CCOC1 +number of pyrazine rings | 0.0000 | CNC(=O)C1CCOC1 +number of piperazine rings | 0.0000 | CNC(=O)C1CCOC1 +1,3,5-triazine rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 1,2,4-triazine rings | 0.0000 | CNC(=O)C1CCOC1 +1,2,3-triazine rings count | 0.0000 | CNC(=O)C1CCOC1 +4h-1,2-oxazine rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 2h-1,3-oxazine rings | 0.0000 | CNC(=O)C1CCOC1 +number of 6h-1,3-oxazine rings | 0.0000 | CNC(=O)C1CCOC1 +6h-1,2-oxazine rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 1,4-oxazine rings | 0.0000 | CNC(=O)C1CCOC1 +number of 2h-1,2-oxazine rings | 0.0000 | CNC(=O)C1CCOC1 +number of 4h-1,4-oxazine rings | 0.0000 | CNC(=O)C1CCOC1 +number of 1,2,5-oxathiazine rings | 0.0000 | CNC(=O)C1CCOC1 +1,2,6-oxathiazine rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 1,2,4-oxadiazine rings | 0.0000 | CNC(=O)C1CCOC1 +number of 1,3,5-oxadiazine rings | 0.0000 | CNC(=O)C1CCOC1 +number of morpholine rings | 0.0000 | CNC(=O)C1CCOC1 +azepine rings count | 0.0000 | CNC(=O)C1CCOC1 +number of oxepin rings | 0.0000 | CNC(=O)C1CCOC1 +thiepin rings count | 0.0000 | CNC(=O)C1CCOC1 +4h-1,2-diazepine rings count | 0.0000 | CNC(=O)C1CCOC1 +indene rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 2h-indene rings | 0.0000 | CNC(=O)C1CCOC1 +benzofuran rings count | 0.0000 | CNC(=O)C1CCOC1 +isobenzofuran rings count | 0.0000 | CNC(=O)C1CCOC1 +benzo-b-thiophene rings count | 0.0000 | CNC(=O)C1CCOC1 +number of benzo-c-thiophene rings | 0.0000 | CNC(=O)C1CCOC1 +indole rings count | 0.0000 | CNC(=O)C1CCOC1 +3h-indole rings count | 0.0000 | CNC(=O)C1CCOC1 +1h-indole rings count | 0.0000 | CNC(=O)C1CCOC1 +number of cyclopenta-b-pyridine rings | 0.0000 | CNC(=O)C1CCOC1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CNC(=O)C1CCOC1 +indazole rings count | 0.0000 | CNC(=O)C1CCOC1 +benzisoxazole rings count | 0.0000 | CNC(=O)C1CCOC1 +benzoxazole rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 2,1-benzisoxazole rings | 0.0000 | CNC(=O)C1CCOC1 +naphthalene rings count | 0.0000 | CNC(=O)C1CCOC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CNC(=O)C1CCOC1 +octahydronaphthalene rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 2h-1-benzopyran rings | 0.0000 | CNC(=O)C1CCOC1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CNC(=O)C1CCOC1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CNC(=O)C1CCOC1 +1h-2-benzopyran-1-one rings count | 0.0000 | CNC(=O)C1CCOC1 +3h-2-benzopyran-1-one rings count | 0.0000 | CNC(=O)C1CCOC1 +quinoline rings count | 0.0000 | CNC(=O)C1CCOC1 +number of isoquinoline rings | 0.0000 | CNC(=O)C1CCOC1 +cinnoline rings count | 0.0000 | CNC(=O)C1CCOC1 +quinazoline rings count | 0.0000 | CNC(=O)C1CCOC1 +1,8-napthyhridine rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 1,7-napththyridine rings | 0.0000 | CNC(=O)C1CCOC1 +number of 1,5-napththridine rings | 0.0000 | CNC(=O)C1CCOC1 +number of 1,6-napthyridine rings | 0.0000 | CNC(=O)C1CCOC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CNC(=O)C1CCOC1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CNC(=O)C1CCOC1 +1h-2,3-benzoxazine rings count | 0.0000 | CNC(=O)C1CCOC1 +4h-3,1-benzoxazine rings count | 0.0000 | CNC(=O)C1CCOC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CNC(=O)C1CCOC1 +4h-1,3-benzoxazine rings count | 0.0000 | CNC(=O)C1CCOC1 +anthracene rings count | 0.0000 | CNC(=O)C1CCOC1 +phenanthrene rings count | 0.0000 | CNC(=O)C1CCOC1 +number of phenalene rings | 0.0000 | CNC(=O)C1CCOC1 +fluorene rings count | 0.0000 | CNC(=O)C1CCOC1 +number of carbazole rings | 0.0000 | CNC(=O)C1CCOC1 +xanthene rings count | 0.0000 | CNC(=O)C1CCOC1 +acridine rings count | 0.0000 | CNC(=O)C1CCOC1 +number of norpinane rings | 0.0000 | CNC(=O)C1CCOC1 +number of 7h-purine rings | 0.0000 | CNC(=O)C1CCOC1 +number of steroid-ring-system rings | 0.0000 | CNC(=O)C1CCOC1 +is cyclopropane ring present | 0.0000 | CNC(=O)C1CCOC1 +is spiropentane ring present | 0.0000 | CNC(=O)C1CCOC1 +is cyclobutane ring present | 0.0000 | CNC(=O)C1CCOC1 +is cyclopentane ring present | 0.0000 | CNC(=O)C1CCOC1 +is furan ring present | 0.0000 | CNC(=O)C1CCOC1 +is thiophene ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain pyrrole rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CNC(=O)C1CCOC1 +is 3h-pyrrole ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain pyrazole rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 2h-imidazole rin | 0.0000 | CNC(=O)C1CCOC1 +is 1,2,3-triazole ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CNC(=O)C1CCOC1 +is 3h-1,2-oxathiole ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain isoxazole rin | 0.0000 | CNC(=O)C1CCOC1 +is oxazole ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain thiazole rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain isothiazole rin | 0.0000 | CNC(=O)C1CCOC1 +is 1,2,3-oxadiazole ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1,2,4-oxadiazole ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1,2,5-oxadiazole ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CNC(=O)C1CCOC1 +is 1,2,4-dioxazole ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CNC(=O)C1CCOC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CNC(=O)C1CCOC1 +is benzene ring present | 0.0000 | CNC(=O)C1CCOC1 +is cyclohexane ring present | 0.0000 | CNC(=O)C1CCOC1 +is 2h-pyran ring present | 0.0000 | CNC(=O)C1CCOC1 +is 4h-pyran ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CNC(=O)C1CCOC1 +is 1,2-dioxin ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain pyridine rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain pyridazine rin | 0.0000 | CNC(=O)C1CCOC1 +is pyrimidine ring present | 0.0000 | CNC(=O)C1CCOC1 +is pyrazine ring present | 0.0000 | CNC(=O)C1CCOC1 +is piperazine ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1,3,5-triazine ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1,2,4-triazine ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1,2,3-triazine ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CNC(=O)C1CCOC1 +is 2h-1,3-oxazine ring present | 0.0000 | CNC(=O)C1CCOC1 +is 6h-1,3-oxazine ring present | 0.0000 | CNC(=O)C1CCOC1 +is 6h-1,2-oxazine ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CNC(=O)C1CCOC1 +is 2h-1,2-oxazine ring present | 0.0000 | CNC(=O)C1CCOC1 +is 4h-1,4-oxazine ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1,2,5-oxathiazine ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1,2,6-oxathiazine ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1,2,4-oxadiazine ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1,3,5-oxadiazine ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain morpholine rin | 0.0000 | CNC(=O)C1CCOC1 +is azepine ring present | 0.0000 | CNC(=O)C1CCOC1 +is oxepin ring present | 0.0000 | CNC(=O)C1CCOC1 +is thiepin ring present | 0.0000 | CNC(=O)C1CCOC1 +is 4h-1,2-diazepine ring present | 0.0000 | CNC(=O)C1CCOC1 +is indene ring present | 0.0000 | CNC(=O)C1CCOC1 +is 2h-indene ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain benzofuran rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain isobenzofuran rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain indole rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 3h-indole rin | 0.0000 | CNC(=O)C1CCOC1 +is 1h-indole ring present | 0.0000 | CNC(=O)C1CCOC1 +is cyclopenta-b-pyridine ring present | 0.0000 | CNC(=O)C1CCOC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain indazole rin | 0.0000 | CNC(=O)C1CCOC1 +is benzisoxazole ring present | 0.0000 | CNC(=O)C1CCOC1 +is benzoxazole ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CNC(=O)C1CCOC1 +is naphthalene ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CNC(=O)C1CCOC1 +is 2h-1-benzopyran ring present | 0.0000 | CNC(=O)C1CCOC1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CNC(=O)C1CCOC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CNC(=O)C1CCOC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CNC(=O)C1CCOC1 +is quinoline ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain isoquinoline rin | 0.0000 | CNC(=O)C1CCOC1 +is cinnoline ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain quinazoline rin | 0.0000 | CNC(=O)C1CCOC1 +is 1,8-napthyhridine ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CNC(=O)C1CCOC1 +is 1,5-napththridine ring present | 0.0000 | CNC(=O)C1CCOC1 +is 1,6-napthyridine ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CNC(=O)C1CCOC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CNC(=O)C1CCOC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain anthracene rin | 0.0000 | CNC(=O)C1CCOC1 +is phenanthrene ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain phenalene rin | 0.0000 | CNC(=O)C1CCOC1 +is fluorene ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain carbazole rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain xanthene rin | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain acridine rin | 0.0000 | CNC(=O)C1CCOC1 +is norpinane ring present | 0.0000 | CNC(=O)C1CCOC1 +does the molecule contain 7h-purine rin | 0.0000 | CNC(=O)C1CCOC1 +is steroid-ring-system ring present | 0.0000 | CNC(=O)C1CCOC1 +total number of single bonds | 24.0000 | NCC1(N)CCCNC1 +number of double bonds | 0.0000 | NCC1(N)CCCNC1 +number of triple bonds | 0.0000 | NCC1(N)CCCNC1 +total number of quadruple bonds | 0.0000 | NCC1(N)CCCNC1 +quintuple bonds count | 0.0000 | NCC1(N)CCCNC1 +hextuple bonds count | 0.0000 | NCC1(N)CCCNC1 +number of one and a half bonds | 0.0000 | NCC1(N)CCCNC1 +two and a half bonds count | 0.0000 | NCC1(N)CCCNC1 +total number of three and a half bonds | 0.0000 | NCC1(N)CCCNC1 +number of four and a half bonds | 0.0000 | NCC1(N)CCCNC1 +total number of five and a half bonds | 0.0000 | NCC1(N)CCCNC1 +aromatic bonds count | 0.0000 | NCC1(N)CCCNC1 +ionic bonds count | 0.0000 | NCC1(N)CCCNC1 +total number of hydrogen bonds | 0.0000 | NCC1(N)CCCNC1 +total number of three-center bonds | 0.0000 | NCC1(N)CCCNC1 +dative one-electron bonds count | 0.0000 | NCC1(N)CCCNC1 +dative two-electron bonds count | 0.0000 | NCC1(N)CCCNC1 +zero-order bonds count | 0.0000 | NCC1(N)CCCNC1 +number of bonds | 24.0000 | NCC1(N)CCCNC1 +total number of rotable bonds | 3.0000 | NCC1(N)CCCNC1 +valence electrons count | 54.0000 | NCC1(N)CCCNC1 +molecular weight | 0.0356 | NCC1(N)CCCNC1 +percent of carbon atoms | 0.2500 | NCC1(N)CCCNC1 +hydrogen atoms ratio | 0.6250 | NCC1(N)CCCNC1 +percent of nitrogen atoms | 0.1250 | NCC1(N)CCCNC1 +percent of oxygen atoms | 0.0000 | NCC1(N)CCCNC1 +total number of carbon atoms | 6.0000 | NCC1(N)CCCNC1 +number of hydrogen atoms | 15.0000 | NCC1(N)CCCNC1 +number of nitrogen atoms | 3.0000 | NCC1(N)CCCNC1 +total number of oxygen atoms | 0.0000 | NCC1(N)CCCNC1 +number of atoms | 24.0000 | NCC1(N)CCCNC1 +hydrogen bond acceptors count | 3.0000 | NCC1(N)CCCNC1 +number of hydrogen bond donors | 3.0000 | NCC1(N)CCCNC1 +first PMI | 0.0011 | NCC1(N)CCCNC1 +second principal moments ratio (PMI) | 0.0005 | NCC1(N)CCCNC1 +2nd principal moments ratio (PMI) | 0.0005 | NCC1(N)CCCNC1 +the deviation of a surface or object from a perfect sphere | 0.2824 | NCC1(N)CCCNC1 +eccentricity | 0.8874 | NCC1(N)CCCNC1 +first NPR | 0.4610 | NCC1(N)CCCNC1 +2nd normalized principal moments ratio | 0.9135 | NCC1(N)CCCNC1 +radius of gyration of a molecule | 2.0230 | NCC1(N)CCCNC1 +spherocity index | 0.6069 | NCC1(N)CCCNC1 +number of unique environments for carbon | 6.0000 | NCC1(N)CCCNC1 +number of unique environments for hydrogen | 8.0000 | NCC1(N)CCCNC1 +unique canonical nitrogen rankings | 3.0000 | NCC1(N)CCCNC1 +unique canonical oxygen rankings | 0.0000 | NCC1(N)CCCNC1 +unique canonical phosphorus rankings | 0.0000 | NCC1(N)CCCNC1 +number of unique environments for sulfur | 0.0000 | NCC1(N)CCCNC1 +number of unique environments for fluorine | 0.0000 | NCC1(N)CCCNC1 +unique canonical chlorine rankings | 0.0000 | NCC1(N)CCCNC1 +number of unique environments for bromine | 0.0000 | NCC1(N)CCCNC1 +number of unique environments for iodine | 0.0000 | NCC1(N)CCCNC1 +number of carboxyl groups | 0.0000 | NCC1(N)CCCNC1 +number of CO groups | 0.0000 | NCC1(N)CCCNC1 +ether group count | 0.0000 | NCC1(N)CCCNC1 +alkanol group count | 0.0000 | NCC1(N)CCCNC1 +thiol group count | 0.0000 | NCC1(N)CCCNC1 +number of halogen groups | 0.0000 | NCC1(N)CCCNC1 +number of amine groups | 3.0000 | NCC1(N)CCCNC1 +amide group count | 2.0000 | NCC1(N)CCCNC1 +ketone group count | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain carboxyl group | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain carbonyl group | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain ether group | 0.0000 | NCC1(N)CCCNC1 +is alkanol group present | 0.0000 | NCC1(N)CCCNC1 +is thiol group present | 0.0000 | NCC1(N)CCCNC1 +is halogen group present | 0.0000 | NCC1(N)CCCNC1 +is amine group present | 1.0000 | NCC1(N)CCCNC1 +is amide group present | 1.0000 | NCC1(N)CCCNC1 +does the molecule contain ketone group | 0.0000 | NCC1(N)CCCNC1 +number of cyclopropane rings | 0.0000 | NCC1(N)CCCNC1 +spiropentane rings count | 0.0000 | NCC1(N)CCCNC1 +cyclobutane rings count | 0.0000 | NCC1(N)CCCNC1 +number of cyclopentane rings | 0.0000 | NCC1(N)CCCNC1 +number of furan rings | 0.0000 | NCC1(N)CCCNC1 +thiophene rings count | 0.0000 | NCC1(N)CCCNC1 +pyrrole rings count | 0.0000 | NCC1(N)CCCNC1 +number of 2h-pyrrole rings | 0.0000 | NCC1(N)CCCNC1 +number of 3h-pyrrole rings | 0.0000 | NCC1(N)CCCNC1 +pyrazole rings count | 0.0000 | NCC1(N)CCCNC1 +number of 2h-imidazole rings | 0.0000 | NCC1(N)CCCNC1 +1,2,3-triazole rings count | 0.0000 | NCC1(N)CCCNC1 +1,2,4-triazole rings count | 0.0000 | NCC1(N)CCCNC1 +number of 1,2-dithiole rings | 0.0000 | NCC1(N)CCCNC1 +number of 1,3-dithiole rings | 0.0000 | NCC1(N)CCCNC1 +3h-1,2-oxathiole rings count | 0.0000 | NCC1(N)CCCNC1 +isoxazole rings count | 0.0000 | NCC1(N)CCCNC1 +number of oxazole rings | 0.0000 | NCC1(N)CCCNC1 +number of thiazole rings | 0.0000 | NCC1(N)CCCNC1 +number of isothiazole rings | 0.0000 | NCC1(N)CCCNC1 +1,2,3-oxadiazole rings count | 0.0000 | NCC1(N)CCCNC1 +1,2,4-oxadiazole rings count | 0.0000 | NCC1(N)CCCNC1 +number of 1,2,5-oxadiazole rings | 0.0000 | NCC1(N)CCCNC1 +number of 1,3,4-oxadiazole rings | 0.0000 | NCC1(N)CCCNC1 +1,2,3,4-oxatriazole rings count | 0.0000 | NCC1(N)CCCNC1 +1,2,3,5-oxatriazole rings count | 0.0000 | NCC1(N)CCCNC1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | NCC1(N)CCCNC1 +number of 1,2,4-dioxazole rings | 0.0000 | NCC1(N)CCCNC1 +1,3,2-dioxazole rings count | 0.0000 | NCC1(N)CCCNC1 +number of 1,3,4-dioxazole rings | 0.0000 | NCC1(N)CCCNC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | NCC1(N)CCCNC1 +1,3-oxathiole rings count | 0.0000 | NCC1(N)CCCNC1 +number of benzene rings | 0.0000 | NCC1(N)CCCNC1 +number of cyclohexane rings | 0.0000 | NCC1(N)CCCNC1 +2h-pyran rings count | 0.0000 | NCC1(N)CCCNC1 +4h-pyran rings count | 0.0000 | NCC1(N)CCCNC1 +number of 2h-pyran-2-one rings | 0.0000 | NCC1(N)CCCNC1 +4h-pyran-4-one rings count | 0.0000 | NCC1(N)CCCNC1 +1,2-dioxin rings count | 0.0000 | NCC1(N)CCCNC1 +1,3-dioxin rings count | 0.0000 | NCC1(N)CCCNC1 +number of pyridine rings | 0.0000 | NCC1(N)CCCNC1 +pyridazine rings count | 0.0000 | NCC1(N)CCCNC1 +number of pyrimidine rings | 0.0000 | NCC1(N)CCCNC1 +number of pyrazine rings | 0.0000 | NCC1(N)CCCNC1 +number of piperazine rings | 0.0000 | NCC1(N)CCCNC1 +number of 1,3,5-triazine rings | 0.0000 | NCC1(N)CCCNC1 +number of 1,2,4-triazine rings | 0.0000 | NCC1(N)CCCNC1 +number of 1,2,3-triazine rings | 0.0000 | NCC1(N)CCCNC1 +number of 4h-1,2-oxazine rings | 0.0000 | NCC1(N)CCCNC1 +number of 2h-1,3-oxazine rings | 0.0000 | NCC1(N)CCCNC1 +6h-1,3-oxazine rings count | 0.0000 | NCC1(N)CCCNC1 +number of 6h-1,2-oxazine rings | 0.0000 | NCC1(N)CCCNC1 +number of 1,4-oxazine rings | 0.0000 | NCC1(N)CCCNC1 +number of 2h-1,2-oxazine rings | 0.0000 | NCC1(N)CCCNC1 +number of 4h-1,4-oxazine rings | 0.0000 | NCC1(N)CCCNC1 +1,2,5-oxathiazine rings count | 0.0000 | NCC1(N)CCCNC1 +1,2,6-oxathiazine rings count | 0.0000 | NCC1(N)CCCNC1 +number of 1,2,4-oxadiazine rings | 0.0000 | NCC1(N)CCCNC1 +1,3,5-oxadiazine rings count | 0.0000 | NCC1(N)CCCNC1 +morpholine rings count | 0.0000 | NCC1(N)CCCNC1 +number of azepine rings | 0.0000 | NCC1(N)CCCNC1 +number of oxepin rings | 0.0000 | NCC1(N)CCCNC1 +number of thiepin rings | 0.0000 | NCC1(N)CCCNC1 +number of 4h-1,2-diazepine rings | 0.0000 | NCC1(N)CCCNC1 +indene rings count | 0.0000 | NCC1(N)CCCNC1 +2h-indene rings count | 0.0000 | NCC1(N)CCCNC1 +number of benzofuran rings | 0.0000 | NCC1(N)CCCNC1 +isobenzofuran rings count | 0.0000 | NCC1(N)CCCNC1 +benzo-b-thiophene rings count | 0.0000 | NCC1(N)CCCNC1 +number of benzo-c-thiophene rings | 0.0000 | NCC1(N)CCCNC1 +number of indole rings | 0.0000 | NCC1(N)CCCNC1 +3h-indole rings count | 0.0000 | NCC1(N)CCCNC1 +number of 1h-indole rings | 0.0000 | NCC1(N)CCCNC1 +cyclopenta-b-pyridine rings count | 0.0000 | NCC1(N)CCCNC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | NCC1(N)CCCNC1 +number of indazole rings | 0.0000 | NCC1(N)CCCNC1 +number of benzisoxazole rings | 0.0000 | NCC1(N)CCCNC1 +benzoxazole rings count | 0.0000 | NCC1(N)CCCNC1 +number of 2,1-benzisoxazole rings | 0.0000 | NCC1(N)CCCNC1 +naphthalene rings count | 0.0000 | NCC1(N)CCCNC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | NCC1(N)CCCNC1 +number of octahydronaphthalene rings | 0.0000 | NCC1(N)CCCNC1 +2h-1-benzopyran rings count | 0.0000 | NCC1(N)CCCNC1 +2h-1-benzopyran-2-one rings count | 0.0000 | NCC1(N)CCCNC1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | NCC1(N)CCCNC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | NCC1(N)CCCNC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | NCC1(N)CCCNC1 +number of quinoline rings | 0.0000 | NCC1(N)CCCNC1 +number of isoquinoline rings | 0.0000 | NCC1(N)CCCNC1 +cinnoline rings count | 0.0000 | NCC1(N)CCCNC1 +number of quinazoline rings | 0.0000 | NCC1(N)CCCNC1 +1,8-napthyhridine rings count | 0.0000 | NCC1(N)CCCNC1 +number of 1,7-napththyridine rings | 0.0000 | NCC1(N)CCCNC1 +1,5-napththridine rings count | 0.0000 | NCC1(N)CCCNC1 +1,6-napthyridine rings count | 0.0000 | NCC1(N)CCCNC1 +2h-1,3-benzoxazine rings count | 0.0000 | NCC1(N)CCCNC1 +2h-1,4-benzoxazine rings count | 0.0000 | NCC1(N)CCCNC1 +1h-2,3-benzoxazine rings count | 0.0000 | NCC1(N)CCCNC1 +4h-3,1-benzoxazine rings count | 0.0000 | NCC1(N)CCCNC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | NCC1(N)CCCNC1 +4h-1,3-benzoxazine rings count | 0.0000 | NCC1(N)CCCNC1 +anthracene rings count | 0.0000 | NCC1(N)CCCNC1 +phenanthrene rings count | 0.0000 | NCC1(N)CCCNC1 +phenalene rings count | 0.0000 | NCC1(N)CCCNC1 +fluorene rings count | 0.0000 | NCC1(N)CCCNC1 +carbazole rings count | 0.0000 | NCC1(N)CCCNC1 +number of xanthene rings | 0.0000 | NCC1(N)CCCNC1 +acridine rings count | 0.0000 | NCC1(N)CCCNC1 +number of norpinane rings | 0.0000 | NCC1(N)CCCNC1 +7h-purine rings count | 0.0000 | NCC1(N)CCCNC1 +steroid-ring-system rings count | 0.0000 | NCC1(N)CCCNC1 +is cyclopropane ring present | 0.0000 | NCC1(N)CCCNC1 +is spiropentane ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain cyclobutane rin | 0.0000 | NCC1(N)CCCNC1 +is cyclopentane ring present | 0.0000 | NCC1(N)CCCNC1 +is furan ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain thiophene rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain pyrrole rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 2h-pyrrole rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain pyrazole rin | 0.0000 | NCC1(N)CCCNC1 +is 2h-imidazole ring present | 0.0000 | NCC1(N)CCCNC1 +is 1,2,3-triazole ring present | 0.0000 | NCC1(N)CCCNC1 +is 1,2,4-triazole ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | NCC1(N)CCCNC1 +is 3h-1,2-oxathiole ring present | 0.0000 | NCC1(N)CCCNC1 +is isoxazole ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain oxazole rin | 0.0000 | NCC1(N)CCCNC1 +is thiazole ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain isothiazole rin | 0.0000 | NCC1(N)CCCNC1 +is 1,2,3-oxadiazole ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | NCC1(N)CCCNC1 +is 1,3,4-oxadiazole ring present | 0.0000 | NCC1(N)CCCNC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | NCC1(N)CCCNC1 +is 1,3,2-dioxazole ring present | 0.0000 | NCC1(N)CCCNC1 +is 1,3,4-dioxazole ring present | 0.0000 | NCC1(N)CCCNC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | NCC1(N)CCCNC1 +is 1,3-oxathiole ring present | 0.0000 | NCC1(N)CCCNC1 +is benzene ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain cyclohexane rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 2h-pyran rin | 0.0000 | NCC1(N)CCCNC1 +is 4h-pyran ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | NCC1(N)CCCNC1 +is 4h-pyran-4-one ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | NCC1(N)CCCNC1 +is 1,3-dioxin ring present | 0.0000 | NCC1(N)CCCNC1 +is pyridine ring present | 0.0000 | NCC1(N)CCCNC1 +is pyridazine ring present | 0.0000 | NCC1(N)CCCNC1 +is pyrimidine ring present | 0.0000 | NCC1(N)CCCNC1 +is pyrazine ring present | 0.0000 | NCC1(N)CCCNC1 +is piperazine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | NCC1(N)CCCNC1 +is 1,2,4-triazine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | NCC1(N)CCCNC1 +is 4h-1,2-oxazine ring present | 0.0000 | NCC1(N)CCCNC1 +is 2h-1,3-oxazine ring present | 0.0000 | NCC1(N)CCCNC1 +is 6h-1,3-oxazine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | NCC1(N)CCCNC1 +is 2h-1,2-oxazine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | NCC1(N)CCCNC1 +is 1,2,5-oxathiazine ring present | 0.0000 | NCC1(N)CCCNC1 +is 1,2,6-oxathiazine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | NCC1(N)CCCNC1 +is 1,3,5-oxadiazine ring present | 0.0000 | NCC1(N)CCCNC1 +is morpholine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain azepine rin | 0.0000 | NCC1(N)CCCNC1 +is oxepin ring present | 0.0000 | NCC1(N)CCCNC1 +is thiepin ring present | 0.0000 | NCC1(N)CCCNC1 +is 4h-1,2-diazepine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain indene rin | 0.0000 | NCC1(N)CCCNC1 +is 2h-indene ring present | 0.0000 | NCC1(N)CCCNC1 +is benzofuran ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain isobenzofuran rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | NCC1(N)CCCNC1 +is indole ring present | 0.0000 | NCC1(N)CCCNC1 +is 3h-indole ring present | 0.0000 | NCC1(N)CCCNC1 +is 1h-indole ring present | 0.0000 | NCC1(N)CCCNC1 +is cyclopenta-b-pyridine ring present | 0.0000 | NCC1(N)CCCNC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain indazole rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain benzisoxazole rin | 0.0000 | NCC1(N)CCCNC1 +is benzoxazole ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain naphthalene rin | 0.0000 | NCC1(N)CCCNC1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | NCC1(N)CCCNC1 +is octahydronaphthalene ring present | 0.0000 | NCC1(N)CCCNC1 +is 2h-1-benzopyran ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | NCC1(N)CCCNC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | NCC1(N)CCCNC1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | NCC1(N)CCCNC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain quinoline rin | 0.0000 | NCC1(N)CCCNC1 +is isoquinoline ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain cinnoline rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain quinazoline rin | 0.0000 | NCC1(N)CCCNC1 +is 1,8-napthyhridine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | NCC1(N)CCCNC1 +is 1,5-napththridine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | NCC1(N)CCCNC1 +is 1h-2,3-benzoxazine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | NCC1(N)CCCNC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain anthracene rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain phenanthrene rin | 0.0000 | NCC1(N)CCCNC1 +is phenalene ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain fluorene rin | 0.0000 | NCC1(N)CCCNC1 +is carbazole ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain xanthene rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain acridine rin | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain norpinane rin | 0.0000 | NCC1(N)CCCNC1 +is 7h-purine ring present | 0.0000 | NCC1(N)CCCNC1 +does the molecule contain steroid-ring-system rin | 0.0000 | NCC1(N)CCCNC1 +single bonds count | 23.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +total number of double bonds | 1.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +total number of triple bonds | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +total number of quadruple bonds | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of quintuple bonds | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of hextuple bonds | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of one and a half bonds | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +two and a half bonds count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +total number of three and a half bonds | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +four and a half bonds count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +total number of five and a half bonds | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +aromatic bonds count | 11.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +total number of ionic bonds | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +hydrogen bonds count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of three-center bonds | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +dative one-electron bonds count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of dative two-electron bonds | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of zero-order bonds | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +total number of bonds | 35.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of rotable bonds | 7.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of valence electrons | 106.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +molecular weight | 0.0926 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +carbon atoms ratio | 0.3824 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +hydrogen atoms ratio | 0.4118 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +ratio of nitrogen atoms | 0.0588 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +oxygen atoms ratio | 0.0588 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of carbon atoms | 13.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of hydrogen atoms | 14.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +total number of nitrogen atoms | 2.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +total number of oxygen atoms | 2.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of atoms | 34.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +hydrogen bond acceptors count | 6.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +hydrogen bond donors count | 1.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +first principal moments ratio | 0.0072 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +second principal moments ratio (PMI) | 0.0043 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +third principal moments ratio | 0.0053 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +the deviation of a surface or object from a perfect sphere | 0.4421 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +eccentricity | 0.9496 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +first NPR | 0.3134 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +second NPR | 0.8032 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +root-mean-square distance of the atoms from its center of mass | 3.7469 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +closeness to a perfect sphere | 0.2516 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +unique canonical carbon rankings | 11.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of unique environments for hydrogen | 7.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +unique canonical nitrogen rankings | 2.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +unique canonical oxygen rankings | 2.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +unique canonical phosphorus rankings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +unique canonical sulfur rankings | 3.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +unique canonical fluorine rankings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of unique environments for chlorine | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of unique environments for bromine | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +unique canonical iodine rankings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +carboxyl group count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of carbonyl groups | 1.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of ether groups | 1.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of alkanol groups | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of HSR groups | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of halogen groups | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of amine groups | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +amide group count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +ketone group count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain carboxyl group | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain carbonyl group | 1.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain ether group | 1.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain alkanol group | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is thiol group present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain halogen group | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is amine group present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain amide group | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain ketone group | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of cyclopropane rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +spiropentane rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +cyclobutane rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of cyclopentane rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +furan rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of thiophene rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of pyrrole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +2h-pyrrole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +3h-pyrrole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of pyrazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 2h-imidazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,2,3-triazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,2,4-triazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,2-dithiole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,3-dithiole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +3h-1,2-oxathiole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +isoxazole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of oxazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of thiazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of isothiazole rings | 1.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,2,3-oxadiazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,2,4-oxadiazole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,2,5-oxadiazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,3,4-oxadiazole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +3h-1,2,3-dioxazole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,2,4-dioxazole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,3,2-dioxazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,3,4-dioxazole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,3-oxathiole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of benzene rings | 1.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +cyclohexane rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 2h-pyran rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 4h-pyran rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +2h-pyran-2-one rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +4h-pyran-4-one rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,2-dioxin rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,3-dioxin rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +pyridine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of pyridazine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of pyrimidine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +pyrazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +piperazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,3,5-triazine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,2,4-triazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,2,3-triazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 2h-1,3-oxazine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 6h-1,3-oxazine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 6h-1,2-oxazine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,4-oxazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 2h-1,2-oxazine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +4h-1,4-oxazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,2,5-oxathiazine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,2,6-oxathiazine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,2,4-oxadiazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,3,5-oxadiazine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +morpholine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of azepine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +oxepin rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of thiepin rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 4h-1,2-diazepine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +indene rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +2h-indene rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of benzofuran rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +isobenzofuran rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +benzo-b-thiophene rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +benzo-c-thiophene rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +indole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +3h-indole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1h-indole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of cyclopenta-b-pyridine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +indazole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +benzisoxazole rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of benzoxazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 2,1-benzisoxazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of naphthalene rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of octahydronaphthalene rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +2h-1-benzopyran rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1h-2-benzopyran-1-one rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of quinoline rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of isoquinoline rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +cinnoline rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +quinazoline rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +1,7-napththyridine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,5-napththridine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1,6-napthyridine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +2h-1,3-benzoxazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +4h-3,1-benzoxazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +2h-1,2-benzoxazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +4h-1,3-benzoxazine rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of anthracene rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of phenanthrene rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +phenalene rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of fluorene rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of carbazole rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +xanthene rings count | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of acridine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of norpinane rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of 7h-purine rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of steroid-ring-system rings | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain cyclopropane rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is spiropentane ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain cyclobutane rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is cyclopentane ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain furan rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain thiophene rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is pyrrole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is pyrazole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 2h-imidazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,2,4-triazole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain isoxazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain oxazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain thiazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain isothiazole rin | 1.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,2,3-oxadiazole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,3,4-oxadiazole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,2,4-dioxazole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,3,2-dioxazole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is benzene ring present | 1.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain cyclohexane rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 2h-pyran rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 4h-pyran ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 2h-pyran-2-one ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 4h-pyran-4-one ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,2-dioxin ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain pyridine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is pyridazine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain pyrimidine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain pyrazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain piperazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,3,5-triazine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,2,4-triazine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 4h-1,2-oxazine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 2h-1,3-oxazine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 6h-1,3-oxazine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 4h-1,4-oxazine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,3,5-oxadiazine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain morpholine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is azepine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is oxepin ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is thiepin ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain indene rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 2h-indene ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is benzofuran ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is isobenzofuran ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is benzo-b-thiophene ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is benzo-c-thiophene ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is indole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 3h-indole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1h-indole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is cyclopenta-b-pyridine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain indazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain benzisoxazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is benzoxazole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 2,1-benzisoxazole ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain naphthalene rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 2h-1-benzopyran ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is quinoline ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain isoquinoline rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain cinnoline rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is quinazoline ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,7-napththyridine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,5-napththridine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 1,6-napthyridine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain anthracene rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is phenanthrene ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain phenalene rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is fluorene ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain carbazole rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is xanthene ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain acridine rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +does the molecule contain norpinane rin | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is 7h-purine ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +is steroid-ring-system ring present | 0.0000 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 +number of single bonds | 30.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +total number of double bonds | 2.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +triple bonds count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +quadruple bonds count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +total number of quintuple bonds | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +total number of hextuple bonds | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +one and a half bonds count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +total number of two and a half bonds | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of three and a half bonds | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +four and a half bonds count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of five and a half bonds | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of aromatic bonds | 11.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +total number of ionic bonds | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +hydrogen bonds count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +three-center bonds count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of dative one-electron bonds | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +total number of dative two-electron bonds | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +total number of zero-order bonds | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +total number of bonds | 43.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of rotable bonds | 10.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +valence electrons count | 128.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +molecular weight | 0.0996 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +ratio of carbon atoms | 0.3810 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +ratio of hydrogen atoms | 0.4286 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +nitrogen atoms ratio | 0.0476 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +percent of oxygen atoms | 0.1190 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of carbon atoms | 16.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +total number of hydrogen atoms | 18.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of nitrogen atoms | 2.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +oxygen atoms count | 5.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of atoms | 42.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +hydrogen bond acceptors count | 7.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +total number of hydrogen bond donors | 1.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +first PMI | 0.0053 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +second principal moments ratio (PMI) | 0.0093 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +third PMI | 0.0102 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +the deviation of a surface or object from a perfect sphere | 0.6130 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +eccentricity | 0.9927 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +first normalized principal moments ratio | 0.1208 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +second normalized principal moments ratio | 0.9046 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +RMS distance of the molecule's atoms from its center of mass | 4.8857 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +closeness to a perfect sphere | 0.0436 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of unique environments for carbon | 13.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of unique environments for hydrogen | 8.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of unique environments for nitrogen | 2.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of unique environments for oxygen | 4.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +unique canonical phosphorus rankings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of unique environments for sulfur | 1.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of unique environments for fluorine | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +unique canonical chlorine rankings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of unique environments for bromine | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of unique environments for iodine | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of CHO2 groups | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of carbonyl groups | 2.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of ether groups | 3.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of alkanol groups | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of HSR groups | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of halogen groups | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of amine groups | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +amide group count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of ketone groups | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is carboxyl group present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain carbonyl group | 1.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is ether group present | 1.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is alkanol group present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is thiol group present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain halogen group | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is amine group present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain amide group | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is ketone group present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of cyclopropane rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +spiropentane rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +cyclobutane rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +cyclopentane rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of furan rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +thiophene rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of pyrrole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +2h-pyrrole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 3h-pyrrole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of pyrazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +2h-imidazole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,2,3-triazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1,2,4-triazole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1,2-dithiole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1,3-dithiole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 3h-1,2-oxathiole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of isoxazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +oxazole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +thiazole rings count | 1.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of isothiazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1,2,4-oxadiazole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1,2,5-oxadiazole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,3,4-oxadiazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +3h-1,2,3-dioxazole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,2,4-dioxazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,3,2-dioxazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,3,4-dioxazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,3-oxathiole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +benzene rings count | 1.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +cyclohexane rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 2h-pyran rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +4h-pyran rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +2h-pyran-2-one rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 4h-pyran-4-one rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,2-dioxin rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1,3-dioxin rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +pyridine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of pyridazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of pyrimidine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of pyrazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +piperazine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1,3,5-triazine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1,2,4-triazine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,2,3-triazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 4h-1,2-oxazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +2h-1,3-oxazine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +6h-1,3-oxazine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 6h-1,2-oxazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,4-oxazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +2h-1,2-oxazine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +4h-1,4-oxazine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,2,5-oxathiazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,2,6-oxathiazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,3,5-oxadiazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of morpholine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +azepine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +oxepin rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +thiepin rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +4h-1,2-diazepine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +indene rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +2h-indene rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of benzofuran rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +isobenzofuran rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of benzo-b-thiophene rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +benzo-c-thiophene rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +indole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 3h-indole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1h-indole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +cyclopenta-b-pyridine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +indazole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of benzisoxazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of benzoxazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +2,1-benzisoxazole rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of naphthalene rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +octahydronaphthalene rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +2h-1-benzopyran rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +3h-2-benzopyran-1-one rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of quinoline rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +isoquinoline rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +cinnoline rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of quinazoline rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1,8-napthyhridine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,7-napththyridine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1,5-napththridine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 1,6-napthyridine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +2h-1,3-benzoxazine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +1h-2,3-benzoxazine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +4h-3,1-benzoxazine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +2h-1,2-benzoxazine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of anthracene rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of phenanthrene rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +phenalene rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +fluorene rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of carbazole rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +xanthene rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +acridine rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of norpinane rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +number of 7h-purine rings | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +steroid-ring-system rings count | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain cyclopropane rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain spiropentane rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is cyclobutane ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain cyclopentane rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is furan ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is thiophene ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is pyrrole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is pyrazole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 2h-imidazole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1,2,4-triazole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1,2-dithiole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain isoxazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is oxazole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain thiazole rin | 1.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain isothiazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1,3,4-oxadiazole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1,2,4-dioxazole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is benzene ring present | 1.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain cyclohexane rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 2h-pyran rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 4h-pyran rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 2h-pyran-2-one ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 4h-pyran-4-one ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is pyridine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is pyridazine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is pyrimidine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is pyrazine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is piperazine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 4h-1,2-oxazine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 6h-1,3-oxazine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1,4-oxazine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1,2,5-oxathiazine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1,2,4-oxadiazine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is morpholine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is azepine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain oxepin rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is thiepin ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is indene ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 2h-indene rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain benzofuran rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is isobenzofuran ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is benzo-b-thiophene ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is benzo-c-thiophene ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain indole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 3h-indole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1h-indole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain indazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is benzisoxazole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain benzoxazole rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 2,1-benzisoxazole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is naphthalene ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is octahydronaphthalene ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 2h-1-benzopyran ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is quinoline ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is isoquinoline ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain cinnoline rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain quinazoline rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1,8-napthyhridine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1,7-napththyridine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 1,6-napthyridine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is anthracene ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is phenanthrene ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is phenalene ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is fluorene ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is carbazole ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is xanthene ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is acridine ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain norpinane rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +does the molecule contain 7h-purine rin | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +is steroid-ring-system ring present | 0.0000 | CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1 +total number of single bonds | 29.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +double bonds count | 1.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +total number of triple bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of quadruple bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +total number of quintuple bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +total number of hextuple bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +total number of one and a half bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of two and a half bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of three and a half bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of four and a half bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of five and a half bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +aromatic bonds count | 12.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +total number of ionic bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +total number of hydrogen bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of three-center bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of dative one-electron bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of dative two-electron bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of zero-order bonds | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +bonds count | 42.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +rotable bonds count | 7.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of valence electrons | 128.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +molecular mass | 0.1101 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +percent of carbon atoms | 0.4146 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +percent of hydrogen atoms | 0.4146 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +ratio of nitrogen atoms | 0.0488 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +oxygen atoms ratio | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of carbon atoms | 17.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of hydrogen atoms | 17.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +nitrogen atoms count | 2.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +total number of oxygen atoms | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +total number of atoms | 41.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +hydrogen bond acceptors count | 2.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of hydrogen bond donors | 2.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1st principal moments ratio | 0.0098 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +second principal moments ratio (PMI) | 0.0103 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +third PMI | 0.0119 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +the deviation of a surface or object from a perfect sphere | 0.3951 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +eccentricity of a molecule | 0.9817 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1st normalized principal moments ratio | 0.1905 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +2nd normalized principal moments ratio | 0.8566 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +radius of gyration of a molecule | 5.0642 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +spherocity index | 0.1296 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +unique canonical carbon rankings | 13.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of unique environments for hydrogen | 10.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of unique environments for nitrogen | 2.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of unique environments for oxygen | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of unique environments for phosphorus | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +unique canonical sulfur rankings | 2.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +unique canonical fluorine rankings | 1.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +unique canonical chlorine rankings | 1.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +unique canonical bromine rankings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +unique canonical iodine rankings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of CHO2 groups | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +carbonyl group count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +ether group count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of alkanol groups | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +thiol group count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of halogen groups | 3.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of amine groups | 2.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +amide group count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +ketone group count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is carboxyl group present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain carbonyl group | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain ether group | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is alkanol group present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is thiol group present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain halogen group | 1.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is amine group present | 1.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain amide group | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain ketone group | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +cyclopropane rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +spiropentane rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of cyclobutane rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of cyclopentane rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of furan rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of thiophene rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +pyrrole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +2h-pyrrole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 3h-pyrrole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +pyrazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 2h-imidazole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,2,3-triazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,2,4-triazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1,2-dithiole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1,3-dithiole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +3h-1,2-oxathiole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +isoxazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of oxazole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +thiazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of isothiazole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,2,4-oxadiazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,3,4-oxadiazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,2,4-dioxazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,3-oxathiole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +benzene rings count | 2.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +cyclohexane rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 2h-pyran rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 4h-pyran rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +2h-pyran-2-one rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +4h-pyran-4-one rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,2-dioxin rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,3-dioxin rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of pyridine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of pyridazine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +pyrimidine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +pyrazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +piperazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,3,5-triazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1,2,4-triazine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1,2,3-triazine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +6h-1,2-oxazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,4-oxazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +2h-1,2-oxazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,2,5-oxathiazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,2,6-oxathiazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,2,4-oxadiazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,3,5-oxadiazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of morpholine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +azepine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +oxepin rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of thiepin rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +indene rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +2h-indene rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +benzofuran rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of isobenzofuran rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +benzo-b-thiophene rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +benzo-c-thiophene rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +indole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +3h-indole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1h-indole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +indazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +benzisoxazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +benzoxazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +2,1-benzisoxazole rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +naphthalene rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +octahydronaphthalene rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +2h-1-benzopyran rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +quinoline rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +isoquinoline rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +cinnoline rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +quinazoline rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1,8-napthyhridine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,7-napththyridine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1,5-napththridine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +1,6-napthyridine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of anthracene rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of phenanthrene rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +phenalene rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of fluorene rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of carbazole rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of xanthene rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +acridine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of norpinane rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +7h-purine rings count | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +number of steroid-ring-system rings | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is cyclopropane ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain spiropentane rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain cyclobutane rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain cyclopentane rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain furan rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain thiophene rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain pyrrole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 3h-pyrrole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is pyrazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 2h-imidazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is isoxazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain oxazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain thiazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is isothiazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,3-oxathiole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is benzene ring present | 1.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is cyclohexane ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 2h-pyran ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 2h-pyran-2-one ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,2-dioxin ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,3-dioxin ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is pyridine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is pyridazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is pyrimidine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is pyrazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain piperazine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,2,4-triazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,2,3-triazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is morpholine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain azepine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is oxepin ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain thiepin rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain indene rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 2h-indene ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain benzofuran rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is indole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 3h-indole rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1h-indole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is indazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is benzisoxazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is benzoxazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain naphthalene rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 2h-1-benzopyran ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is quinoline ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is isoquinoline ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is cinnoline ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain quinazoline rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,7-napththyridine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 1,5-napththridine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is anthracene ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain phenanthrene rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is phenalene ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain fluorene rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is carbazole ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is xanthene ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain acridine rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +does the molecule contain norpinane rin | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is 7h-purine ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +is steroid-ring-system ring present | 0.0000 | CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1 +single bonds count | 20.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of double bonds | 1.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +total number of triple bonds | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of quadruple bonds | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +total number of quintuple bonds | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of hextuple bonds | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +one and a half bonds count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +total number of two and a half bonds | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +three and a half bonds count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +four and a half bonds count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +five and a half bonds count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +aromatic bonds count | 11.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +ionic bonds count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +total number of hydrogen bonds | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +three-center bonds count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +dative one-electron bonds count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of dative two-electron bonds | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +total number of zero-order bonds | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +bonds count | 32.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +total number of rotable bonds | 5.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of valence electrons | 94.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +mass of a molecule | 0.0744 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +percent of carbon atoms | 0.3871 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +ratio of hydrogen atoms | 0.4194 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +percent of nitrogen atoms | 0.0968 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +oxygen atoms ratio | 0.0645 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +total number of carbon atoms | 12.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +total number of hydrogen atoms | 13.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +nitrogen atoms count | 3.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +oxygen atoms count | 2.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +total number of atoms | 31.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of hydrogen bond acceptors | 5.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of hydrogen bond donors | 1.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +first principal moments ratio | 0.0017 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +second principal moments ratio (PMI) | 0.0053 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +third principal moments ratio | 0.0053 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +asphericity of a molecule | 0.6691 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +eccentricity | 0.9973 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +first normalized principal moments ratio | 0.0736 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +2nd normalized principal moments ratio | 0.9806 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +RMS distance of the molecule's atoms from its center of mass | 4.1184 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +spherocity index of a molecule | 0.1108 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +unique canonical carbon rankings | 10.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +unique canonical hydrogen rankings | 7.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of unique environments for nitrogen | 3.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +unique canonical oxygen rankings | 2.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +unique canonical phosphorus rankings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +unique canonical sulfur rankings | 1.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +unique canonical fluorine rankings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +unique canonical chlorine rankings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of unique environments for bromine | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +unique canonical iodine rankings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of carboxyl groups | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of CO groups | 1.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of C4H10O groups | 1.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +alkanol group count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of thiol groups | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of halogen groups | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of amine groups | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +amide group count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +ketone group count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain carboxyl group | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is carbonyl group present | 1.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is ether group present | 1.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain alkanol group | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is thiol group present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is halogen group present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is amine group present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is amide group present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is ketone group present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +cyclopropane rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +spiropentane rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +cyclobutane rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of cyclopentane rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of furan rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of thiophene rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +pyrrole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +2h-pyrrole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 3h-pyrrole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of pyrazole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +2h-imidazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,2,3-triazole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,2,4-triazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,2-dithiole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,3-dithiole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 3h-1,2-oxathiole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +isoxazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +oxazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of thiazole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +isothiazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,2,5-oxadiazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,3,4-oxadiazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,2,3,4-oxatriazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,2,4-dioxazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,3,2-dioxazole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,3,4-dioxazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,3-oxathiole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of benzene rings | 1.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of cyclohexane rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +2h-pyran rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 4h-pyran rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +2h-pyran-2-one rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 4h-pyran-4-one rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,2-dioxin rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,3-dioxin rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of pyridine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of pyridazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +pyrimidine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of pyrazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +piperazine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,3,5-triazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,2,4-triazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,2,3-triazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 4h-1,2-oxazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +2h-1,3-oxazine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +6h-1,3-oxazine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +6h-1,2-oxazine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,4-oxazine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 2h-1,2-oxazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +4h-1,4-oxazine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,2,5-oxathiazine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,2,6-oxathiazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,3,5-oxadiazine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +morpholine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of azepine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +oxepin rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of thiepin rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +4h-1,2-diazepine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +indene rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 2h-indene rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of benzofuran rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of isobenzofuran rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +benzo-b-thiophene rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of benzo-c-thiophene rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of indole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +3h-indole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1h-indole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +cyclopenta-b-pyridine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +indazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +benzisoxazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +benzoxazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +2,1-benzisoxazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +naphthalene rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +octahydronaphthalene rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +2h-1-benzopyran rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +2h-1-benzopyran-2-one rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +3h-2-benzopyran-1-one rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +quinoline rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of isoquinoline rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of cinnoline rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of quinazoline rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,8-napthyhridine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,7-napththyridine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +1,5-napththridine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1,6-napthyridine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +2h-1,2-benzoxazine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +anthracene rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of phenanthrene rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +phenalene rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of fluorene rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +carbazole rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of xanthene rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +acridine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +norpinane rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +7h-purine rings count | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of steroid-ring-system rings | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain cyclopropane rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is spiropentane ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain cyclobutane rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain cyclopentane rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain furan rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is thiophene ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain pyrrole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 2h-pyrrole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is pyrazole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 2h-imidazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,2-dithiole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,3-dithiole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 3h-1,2-oxathiole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is isoxazole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain oxazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain thiazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is isothiazole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,3,4-oxadiazole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,3,4-dioxazole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is benzene ring present | 1.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain cyclohexane rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 2h-pyran ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 4h-pyran ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,3-dioxin ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain pyridine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is pyridazine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain pyrimidine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is pyrazine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain piperazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,3,5-triazine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 4h-1,2-oxazine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 6h-1,2-oxazine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 4h-1,4-oxazine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,2,4-oxadiazine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain morpholine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain azepine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain oxepin rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is thiepin ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain indene rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 2h-indene ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain benzofuran rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain isobenzofuran rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is benzo-c-thiophene ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is indole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 3h-indole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1h-indole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is cyclopenta-b-pyridine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is indazole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is benzisoxazole ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain benzoxazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is naphthalene ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is octahydronaphthalene ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 2h-1-benzopyran ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is quinoline ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain isoquinoline rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain cinnoline rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is quinazoline ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,8-napthyhridine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 1,7-napththyridine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is anthracene ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is phenanthrene ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is phenalene ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain fluorene rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain carbazole rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +is xanthene ring present | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain acridine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain norpinane rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain 7h-purine rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +does the molecule contain steroid-ring-system rin | 0.0000 | CCc1nnc(NC(=O)OCc2ccccc2)s1 +number of single bonds | 26.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of double bonds | 2.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of triple bonds | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +quadruple bonds count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +quintuple bonds count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +total number of hextuple bonds | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of one and a half bonds | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +total number of two and a half bonds | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +three and a half bonds count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of four and a half bonds | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +total number of five and a half bonds | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of aromatic bonds | 12.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +ionic bonds count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +hydrogen bonds count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +three-center bonds count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +dative one-electron bonds count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of dative two-electron bonds | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of zero-order bonds | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of bonds | 40.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +rotable bonds count | 8.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +total number of valence electrons | 108.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +molecular mass | 0.0799 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +percent of carbon atoms | 0.4359 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +ratio of hydrogen atoms | 0.4615 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +nitrogen atoms ratio | 0.0513 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +oxygen atoms ratio | 0.0513 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +carbon atoms count | 17.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +hydrogen atoms count | 18.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +nitrogen atoms count | 2.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of oxygen atoms | 2.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +total number of atoms | 39.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +total number of hydrogen bond acceptors | 4.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +total number of hydrogen bond donors | 2.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1st principal moments ratio | 0.0028 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +second principal moments ratio (PMI) | 0.0071 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +2nd principal moments ratio (PMI) | 0.0071 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +the deviation of a surface or object from a perfect sphere | 0.1488 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +eccentricity | 0.9958 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +first NPR | 0.0917 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +second NPR | 0.9938 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +RMS distance of the molecule's atoms from its center of mass | 4.6148 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +closeness to a perfect sphere | 0.1872 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of unique environments for carbon | 17.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +unique canonical hydrogen rankings | 15.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +unique canonical nitrogen rankings | 2.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of unique environments for oxygen | 2.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of unique environments for phosphorus | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +unique canonical sulfur rankings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +unique canonical fluorine rankings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of unique environments for chlorine | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +unique canonical bromine rankings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of unique environments for iodine | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of CHO2 groups | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of CO groups | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of ether groups | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of alkanol groups | 2.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of thiol groups | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +halogen group count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +amine group count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of amide groups | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of ketone groups | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is carboxyl group present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is carbonyl group present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain ether group | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is alkanol group present | 1.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain thiol group | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is halogen group present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is amine group present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is amide group present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is ketone group present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of cyclopropane rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of spiropentane rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of cyclobutane rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of cyclopentane rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +furan rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of thiophene rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +pyrrole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +2h-pyrrole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +3h-pyrrole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of pyrazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 2h-imidazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,2,3-triazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,2,4-triazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,2-dithiole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,3-dithiole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +3h-1,2-oxathiole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +isoxazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +oxazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +thiazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +isothiazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,2,3-oxadiazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,2,4-oxadiazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,2,5-oxadiazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,3,4-oxadiazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +3h-1,2,3-dioxazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,2,4-dioxazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,3,2-dioxazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,3,4-dioxazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +5h-1,2,5-oxathiazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,3-oxathiole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of benzene rings | 2.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +cyclohexane rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +2h-pyran rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +4h-pyran rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +2h-pyran-2-one rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 4h-pyran-4-one rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,2-dioxin rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,3-dioxin rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of pyridine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of pyridazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +pyrimidine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +pyrazine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of piperazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,3,5-triazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,2,4-triazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,2,3-triazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 4h-1,2-oxazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 2h-1,3-oxazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 6h-1,3-oxazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +6h-1,2-oxazine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,4-oxazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +2h-1,2-oxazine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +4h-1,4-oxazine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1,2,5-oxathiazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,2,6-oxathiazine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,2,4-oxadiazine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,3,5-oxadiazine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of morpholine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +azepine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of oxepin rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of thiepin rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 4h-1,2-diazepine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of indene rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 2h-indene rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +benzofuran rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +isobenzofuran rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of benzo-b-thiophene rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +benzo-c-thiophene rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of indole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 3h-indole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1h-indole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +cyclopenta-b-pyridine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +indazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of benzisoxazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of benzoxazole rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +2,1-benzisoxazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of naphthalene rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +octahydronaphthalene rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +2h-1-benzopyran rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +2h-1-benzopyran-2-one rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +4h-1-benzopyran-4-one rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +3h-2-benzopyran-1-one rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +quinoline rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +isoquinoline rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +cinnoline rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of quinazoline rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,8-napthyhridine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,7-napththyridine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,5-napththridine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +1,6-napthyridine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 1h-2,3-benzoxazine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +4h-3,1-benzoxazine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +2h-1,2-benzoxazine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +4h-1,3-benzoxazine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of anthracene rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +phenanthrene rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of phenalene rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of fluorene rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +carbazole rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +xanthene rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +acridine rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of norpinane rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +number of 7h-purine rings | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +steroid-ring-system rings count | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain cyclopropane rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain spiropentane rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is cyclobutane ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain cyclopentane rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain furan rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain thiophene rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain pyrrole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 2h-pyrrole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 3h-pyrrole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is pyrazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 2h-imidazole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,2,3-triazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,2,4-triazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is isoxazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is oxazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is thiazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain isothiazole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,2,3-oxadiazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,2,5-oxadiazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,2,4-dioxazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,3,2-dioxazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,3-oxathiole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is benzene ring present | 1.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain cyclohexane rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 2h-pyran ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 4h-pyran ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,2-dioxin ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,3-dioxin ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is pyridine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is pyridazine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is pyrimidine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain pyrazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is piperazine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 2h-1,3-oxazine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 6h-1,2-oxazine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,2,5-oxathiazine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,2,4-oxadiazine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain morpholine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is azepine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is oxepin ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is thiepin ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is indene ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 2h-indene ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain benzofuran rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain isobenzofuran rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is benzo-b-thiophene ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is benzo-c-thiophene ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain indole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 3h-indole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1h-indole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is indazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is benzisoxazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is benzoxazole ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain naphthalene rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain octahydronaphthalene rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain quinoline rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is isoquinoline ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is cinnoline ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain quinazoline rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1,5-napththridine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 1,6-napthyridine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 2h-1,4-benzoxazine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 2h-1,2-benzoxazine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain anthracene rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain phenanthrene rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain phenalene rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain fluorene rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain carbazole rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is xanthene ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is acridine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +does the molecule contain norpinane rin | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is 7h-purine ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +is steroid-ring-system ring present | 0.0000 | CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O +total number of single bonds | 36.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +double bonds count | 4.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of triple bonds | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of quadruple bonds | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of quintuple bonds | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of hextuple bonds | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +total number of one and a half bonds | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +total number of two and a half bonds | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +three and a half bonds count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +total number of four and a half bonds | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +total number of five and a half bonds | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +total number of aromatic bonds | 12.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +ionic bonds count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +hydrogen bonds count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of three-center bonds | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +total number of dative one-electron bonds | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +dative two-electron bonds count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +total number of zero-order bonds | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of bonds | 52.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +rotable bonds count | 9.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +total number of valence electrons | 148.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +mass of a molecule | 0.1100 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +ratio of carbon atoms | 0.3800 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +percent of hydrogen atoms | 0.4400 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +ratio of nitrogen atoms | 0.0800 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +oxygen atoms ratio | 0.1000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +carbon atoms count | 19.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +total number of hydrogen atoms | 22.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of nitrogen atoms | 4.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +oxygen atoms count | 5.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +total number of atoms | 50.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +hydrogen bond acceptors count | 7.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +total number of hydrogen bond donors | 2.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +first PMI | 0.0116 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +second PMI | 0.0050 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +third PMI | 0.0068 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +the deviation of a surface or object from a perfect sphere | 0.4504 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +eccentricity | 0.9195 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +first NPR | 0.3931 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +second normalized principal moments ratio | 0.7333 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +root-mean-square distance of the atoms from its center of mass | 3.9031 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +closeness to a perfect sphere | 0.2042 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +unique canonical carbon rankings | 16.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +unique canonical hydrogen rankings | 11.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of unique environments for nitrogen | 4.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +unique canonical oxygen rankings | 5.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of unique environments for phosphorus | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +unique canonical sulfur rankings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +unique canonical fluorine rankings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +unique canonical chlorine rankings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of unique environments for bromine | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of unique environments for iodine | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of CHO2 groups | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of CO groups | 2.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +ether group count | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +alkanol group count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +thiol group count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of halogen groups | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +amine group count | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of amide groups | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of ketone groups | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain carboxyl group | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is carbonyl group present | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain ether group | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is alkanol group present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is thiol group present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is halogen group present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain amine group | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain amide group | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain ketone group | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of cyclopropane rings | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +spiropentane rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of cyclobutane rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +cyclopentane rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +furan rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of thiophene rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of pyrrole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 2h-pyrrole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +3h-pyrrole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +pyrazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 2h-imidazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,2,3-triazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,2,4-triazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,2-dithiole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,3-dithiole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +3h-1,2-oxathiole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +isoxazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +oxazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of thiazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of isothiazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,2,3-oxadiazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,2,4-oxadiazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,2,5-oxadiazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,3,4-oxadiazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,2,4-dioxazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,3,2-dioxazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,3,4-dioxazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,3-oxathiole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of benzene rings | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of cyclohexane rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 2h-pyran rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 4h-pyran rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 2h-pyran-2-one rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 4h-pyran-4-one rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,2-dioxin rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,3-dioxin rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +pyridine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +pyridazine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of pyrimidine rings | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +pyrazine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of piperazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,3,5-triazine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,2,4-triazine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,2,3-triazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 4h-1,2-oxazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +2h-1,3-oxazine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +6h-1,3-oxazine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +6h-1,2-oxazine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,4-oxazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 2h-1,2-oxazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 4h-1,4-oxazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,2,5-oxathiazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,2,6-oxathiazine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,2,4-oxadiazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,3,5-oxadiazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +morpholine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +azepine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +oxepin rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of thiepin rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +4h-1,2-diazepine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of indene rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 2h-indene rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +benzofuran rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of isobenzofuran rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of benzo-b-thiophene rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +benzo-c-thiophene rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +indole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 3h-indole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1h-indole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of cyclopenta-b-pyridine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +indazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +benzisoxazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +benzoxazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +2,1-benzisoxazole rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of naphthalene rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +octahydronaphthalene rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +2h-1-benzopyran rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +4h-1-benzopyran-4-one rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1h-2-benzopyran-1-one rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +3h-2-benzopyran-1-one rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of quinoline rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +isoquinoline rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of cinnoline rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +quinazoline rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,8-napthyhridine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,7-napththyridine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1,5-napththridine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +1,6-napthyridine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 2h-1,3-benzoxazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +2h-1,4-benzoxazine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 1h-2,3-benzoxazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 4h-3,1-benzoxazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of 2h-1,2-benzoxazine rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +4h-1,3-benzoxazine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +anthracene rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of phenanthrene rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +phenalene rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of fluorene rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of carbazole rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of xanthene rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +acridine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +number of norpinane rings | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +7h-purine rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +steroid-ring-system rings count | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain cyclopropane rin | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain spiropentane rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain cyclobutane rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is cyclopentane ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is furan ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is thiophene ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is pyrrole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 2h-pyrrole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 3h-pyrrole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is pyrazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 2h-imidazole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,2,3-triazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,2-dithiole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,3-dithiole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain isoxazole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is oxazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain thiazole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is isothiazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,2,3-oxadiazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,2,5-oxadiazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,3,4-oxadiazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,2,4-dioxazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,3,2-dioxazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,3-oxathiole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is benzene ring present | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is cyclohexane ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 2h-pyran rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 4h-pyran ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 2h-pyran-2-one ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 4h-pyran-4-one ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,2-dioxin rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,3-dioxin rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain pyridine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain pyridazine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is pyrimidine ring present | 1.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is pyrazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is piperazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,3,5-triazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 4h-1,2-oxazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 6h-1,3-oxazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 6h-1,2-oxazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,4-oxazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 2h-1,2-oxazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,2,4-oxadiazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,3,5-oxadiazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is morpholine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain azepine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain oxepin rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is thiepin ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 4h-1,2-diazepine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is indene ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 2h-indene rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is benzofuran ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is isobenzofuran ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is benzo-b-thiophene ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain indole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 3h-indole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1h-indole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is indazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is benzisoxazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is benzoxazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain naphthalene rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain octahydronaphthalene rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 2h-1-benzopyran ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is quinoline ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is isoquinoline ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain cinnoline rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is quinazoline ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1,7-napththyridine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,5-napththridine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 2h-1,3-benzoxazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 1h-2,3-benzoxazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is 2h-1,2-benzoxazine ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is anthracene ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain phenanthrene rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain phenalene rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is fluorene ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is carbazole ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain xanthene rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain acridine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain norpinane rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +does the molecule contain 7h-purine rin | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +is steroid-ring-system ring present | 0.0000 | CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +single bonds count | 45.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of double bonds | 2.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of triple bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of quadruple bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +quintuple bonds count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +hextuple bonds count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of one and a half bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +two and a half bonds count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of three and a half bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of four and a half bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of five and a half bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +aromatic bonds count | 12.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of ionic bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of hydrogen bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of three-center bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of dative one-electron bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of dative two-electron bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of zero-order bonds | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of bonds | 59.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +rotable bonds count | 10.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +valence electrons count | 160.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +molecular mass | 0.1178 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +percent of carbon atoms | 0.3860 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +hydrogen atoms ratio | 0.4737 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +percent of nitrogen atoms | 0.0526 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +percent of oxygen atoms | 0.0877 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of carbon atoms | 22.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of hydrogen atoms | 27.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of nitrogen atoms | 3.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of oxygen atoms | 5.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of atoms | 57.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of hydrogen bond acceptors | 6.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +total number of hydrogen bond donors | 2.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +first principal moments ratio | 0.0073 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +second PMI | 0.0120 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +2nd principal moments ratio (PMI) | 0.0131 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +the deviation of a surface or object from a perfect sphere | 0.6689 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +eccentricity of a molecule | 0.9917 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +first normalized principal moments ratio | 0.1285 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +second NPR | 0.9131 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +RMS distance of the molecule's atoms from its center of mass | 5.1195 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +spherocity index of a molecule | 0.0957 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of unique environments for carbon | 18.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of unique environments for hydrogen | 12.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +unique canonical nitrogen rankings | 3.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +unique canonical oxygen rankings | 5.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of unique environments for phosphorus | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +unique canonical sulfur rankings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +unique canonical fluorine rankings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of unique environments for chlorine | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of unique environments for bromine | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +unique canonical iodine rankings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of CHO2 groups | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of carbonyl groups | 2.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +ether group count | 3.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +alkanol group count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of HSR groups | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +halogen group count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of amine groups | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +amide group count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +ketone group count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is carboxyl group present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain carbonyl group | 1.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is ether group present | 1.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain alkanol group | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is thiol group present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain halogen group | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain amine group | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is amide group present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain ketone group | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of cyclopropane rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of spiropentane rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of cyclobutane rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of cyclopentane rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of furan rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +thiophene rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +pyrrole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 2h-pyrrole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 3h-pyrrole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of pyrazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 2h-imidazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,2,3-triazole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,2,4-triazole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,2-dithiole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,3-dithiole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 3h-1,2-oxathiole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of isoxazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +oxazole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +thiazole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of isothiazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,2,3-oxadiazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,2,4-oxadiazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,2,5-oxadiazole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,3,4-oxadiazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +3h-1,2,3-dioxazole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,2,4-dioxazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,3,2-dioxazole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,3,4-dioxazole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,3-oxathiole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +benzene rings count | 2.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of cyclohexane rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +2h-pyran rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 4h-pyran rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +2h-pyran-2-one rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 4h-pyran-4-one rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,2-dioxin rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,3-dioxin rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of pyridine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +pyridazine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +pyrimidine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of pyrazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of piperazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,3,5-triazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,2,4-triazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,2,3-triazine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +4h-1,2-oxazine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +2h-1,3-oxazine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 6h-1,3-oxazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +6h-1,2-oxazine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,4-oxazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 2h-1,2-oxazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +4h-1,4-oxazine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,2,5-oxathiazine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,2,6-oxathiazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,2,4-oxadiazine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,3,5-oxadiazine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of morpholine rings | 1.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of azepine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of oxepin rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +thiepin rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +4h-1,2-diazepine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of indene rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +2h-indene rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of benzofuran rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +isobenzofuran rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +benzo-b-thiophene rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of benzo-c-thiophene rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of indole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +3h-indole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1h-indole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +cyclopenta-b-pyridine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +indazole rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of benzisoxazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of benzoxazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 2,1-benzisoxazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of naphthalene rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of octahydronaphthalene rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +2h-1-benzopyran rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +2h-1-benzopyran-2-one rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +4h-1-benzopyran-4-one rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +3h-2-benzopyran-1-one rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of quinoline rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +isoquinoline rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of cinnoline rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +quinazoline rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,8-napthyhridine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 1,7-napththyridine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,5-napththridine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1,6-napthyridine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +1h-2,3-benzoxazine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +4h-3,1-benzoxazine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +anthracene rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +phenanthrene rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of phenalene rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +fluorene rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of carbazole rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of xanthene rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +acridine rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +norpinane rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of 7h-purine rings | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +steroid-ring-system rings count | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is cyclopropane ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain spiropentane rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain cyclobutane rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain cyclopentane rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is furan ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain thiophene rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain pyrrole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 2h-pyrrole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is pyrazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 2h-imidazole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,2,3-triazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,2,4-triazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,3-dithiole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 3h-1,2-oxathiole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is isoxazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is oxazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain thiazole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain isothiazole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,2,3-oxadiazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,2,4-oxadiazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,2,5-oxadiazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,3,4-oxadiazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,2,4-dioxazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is benzene ring present | 1.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is cyclohexane ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 2h-pyran rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 4h-pyran rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,3-dioxin ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain pyridine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is pyridazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is pyrimidine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is pyrazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is piperazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,2,4-triazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,2,3-triazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 4h-1,2-oxazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 2h-1,3-oxazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 6h-1,3-oxazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 6h-1,2-oxazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,4-oxazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 4h-1,4-oxazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,3,5-oxadiazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain morpholine rin | 1.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain azepine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is oxepin ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is thiepin ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 4h-1,2-diazepine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is indene ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 2h-indene ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is benzofuran ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is isobenzofuran ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is benzo-b-thiophene ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is benzo-c-thiophene ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain indole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 3h-indole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1h-indole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is indazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain benzisoxazole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is benzoxazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is naphthalene ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is octahydronaphthalene ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 2h-1-benzopyran ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is quinoline ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain isoquinoline rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain cinnoline rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is quinazoline ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 1,6-napthyridine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain anthracene rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is phenanthrene ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain phenalene rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is fluorene ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is carbazole ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is xanthene ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +does the molecule contain acridine rin | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is norpinane ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is 7h-purine ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +is steroid-ring-system ring present | 0.0000 | COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 +number of single bonds | 16.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +double bonds count | 2.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of triple bonds | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of quadruple bonds | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of quintuple bonds | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +hextuple bonds count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of one and a half bonds | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of two and a half bonds | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +three and a half bonds count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +four and a half bonds count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +five and a half bonds count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of aromatic bonds | 6.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of ionic bonds | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of hydrogen bonds | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +three-center bonds count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of dative one-electron bonds | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of dative two-electron bonds | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of zero-order bonds | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of bonds | 24.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +rotable bonds count | 4.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +valence electrons count | 72.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +molecular mass | 0.0564 | O=S(=O)([O-])CCC[n+]1ccccc1 +ratio of carbon atoms | 0.3333 | O=S(=O)([O-])CCC[n+]1ccccc1 +percent of hydrogen atoms | 0.4583 | O=S(=O)([O-])CCC[n+]1ccccc1 +nitrogen atoms ratio | 0.0417 | O=S(=O)([O-])CCC[n+]1ccccc1 +percent of oxygen atoms | 0.1250 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of carbon atoms | 8.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of hydrogen atoms | 11.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of nitrogen atoms | 1.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of oxygen atoms | 3.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of atoms | 24.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +total number of hydrogen bond acceptors | 3.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +hydrogen bond donors count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1st principal moments ratio | 0.0013 | O=S(=O)([O-])CCC[n+]1ccccc1 +second PMI | 0.0023 | O=S(=O)([O-])CCC[n+]1ccccc1 +third PMI | 0.0023 | O=S(=O)([O-])CCC[n+]1ccccc1 +asphericity of a molecule | 0.6674 | O=S(=O)([O-])CCC[n+]1ccccc1 +eccentricity | 0.9917 | O=S(=O)([O-])CCC[n+]1ccccc1 +first normalized principal moments ratio | 0.1289 | O=S(=O)([O-])CCC[n+]1ccccc1 +2nd normalized principal moments ratio | 0.9818 | O=S(=O)([O-])CCC[n+]1ccccc1 +RMS distance of the molecule's atoms from its center of mass | 3.1522 | O=S(=O)([O-])CCC[n+]1ccccc1 +closeness to a perfect sphere | 0.2499 | O=S(=O)([O-])CCC[n+]1ccccc1 +unique canonical carbon rankings | 6.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of unique environments for hydrogen | 6.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +unique canonical nitrogen rankings | 1.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +unique canonical oxygen rankings | 2.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of unique environments for phosphorus | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of unique environments for sulfur | 1.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +unique canonical fluorine rankings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of unique environments for chlorine | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of unique environments for bromine | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of unique environments for iodine | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of carboxyl groups | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of CO groups | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of C4H10O groups | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of alkanol groups | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of thiol groups | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +halogen group count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +amine group count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of amide groups | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +ketone group count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain carboxyl group | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is carbonyl group present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain ether group | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is alkanol group present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain thiol group | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is halogen group present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is amine group present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is amide group present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain ketone group | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of cyclopropane rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +spiropentane rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +cyclobutane rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of cyclopentane rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of furan rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +thiophene rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +pyrrole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +2h-pyrrole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 3h-pyrrole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of pyrazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 2h-imidazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 1,2,3-triazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2,4-triazole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2-dithiole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,3-dithiole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +3h-1,2-oxathiole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of isoxazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of oxazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of thiazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of isothiazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2,3-oxadiazole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2,5-oxadiazole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2,4-dioxazole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 1,3,4-dioxazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,3-oxathiole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of benzene rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +cyclohexane rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 2h-pyran rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +4h-pyran rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +2h-pyran-2-one rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 4h-pyran-4-one rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2-dioxin rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,3-dioxin rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of pyridine rings | 1.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of pyridazine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of pyrimidine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +pyrazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +piperazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,3,5-triazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2,4-triazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2,3-triazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 2h-1,3-oxazine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 6h-1,3-oxazine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,4-oxazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +2h-1,2-oxazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +4h-1,4-oxazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2,5-oxathiazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2,6-oxathiazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,2,4-oxadiazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,3,5-oxadiazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +morpholine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of azepine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +oxepin rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +thiepin rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +indene rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +2h-indene rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +benzofuran rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +isobenzofuran rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +benzo-b-thiophene rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +benzo-c-thiophene rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of indole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +3h-indole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 1h-indole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of indazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of benzisoxazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of benzoxazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +naphthalene rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of octahydronaphthalene rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +2h-1-benzopyran rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +quinoline rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +isoquinoline rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of cinnoline rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +quinazoline rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,7-napththyridine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 1,5-napththridine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1,6-napthyridine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +1h-2,3-benzoxazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +2h-1,2-benzoxazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +anthracene rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +phenanthrene rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of phenalene rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of fluorene rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +carbazole rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of xanthene rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +acridine rings count | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of norpinane rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of 7h-purine rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of steroid-ring-system rings | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is cyclopropane ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is spiropentane ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is cyclobutane ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is cyclopentane ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is furan ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain thiophene rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain pyrrole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 2h-pyrrole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain pyrazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,2,4-triazole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,2-dithiole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,3-dithiole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain isoxazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain oxazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is thiazole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain isothiazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain benzene rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is cyclohexane ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 2h-pyran rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 4h-pyran ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 2h-pyran-2-one ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,2-dioxin ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is pyridine ring present | 1.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain pyridazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain pyrimidine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain pyrazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is piperazine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,3,5-triazine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,4-oxazine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 2h-1,2-oxazine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain morpholine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain azepine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is oxepin ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is thiepin ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is indene ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 2h-indene ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain benzofuran rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain indole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 3h-indole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1h-indole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain indazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain benzisoxazole rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is benzoxazole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is naphthalene ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is quinoline ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain isoquinoline rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain cinnoline rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is quinazoline ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,8-napthyhridine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 1,6-napthyridine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain anthracene rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is phenanthrene ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is phenalene ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is fluorene ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is carbazole ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain xanthene rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is acridine ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain norpinane rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +does the molecule contain 7h-purine rin | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +is steroid-ring-system ring present | 0.0000 | O=S(=O)([O-])CCC[n+]1ccccc1 +number of single bonds | 21.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +total number of double bonds | 2.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of triple bonds | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +quadruple bonds count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +quintuple bonds count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +hextuple bonds count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of one and a half bonds | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +two and a half bonds count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of three and a half bonds | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +four and a half bonds count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +five and a half bonds count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of aromatic bonds | 12.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +ionic bonds count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +total number of hydrogen bonds | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +three-center bonds count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of dative one-electron bonds | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +dative two-electron bonds count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +total number of zero-order bonds | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +total number of bonds | 35.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of rotable bonds | 5.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of valence electrons | 120.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +molecular mass | 0.0920 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +carbon atoms ratio | 0.4412 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +ratio of hydrogen atoms | 0.3235 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +percent of nitrogen atoms | 0.0588 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +percent of oxygen atoms | 0.0882 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of carbon atoms | 15.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +hydrogen atoms count | 11.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +nitrogen atoms count | 2.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +total number of oxygen atoms | 3.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +atoms count | 34.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +total number of hydrogen bond acceptors | 5.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of hydrogen bond donors | 2.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1st principal moments ratio | 0.0054 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +second PMI | 0.0077 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +third PMI | 0.0088 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +asphericity of a molecule | 0.8673 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +eccentricity of a molecule | 0.9898 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +first NPR | 0.1422 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +2nd normalized principal moments ratio | 0.8733 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +radius of gyration of a molecule | 4.7056 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +spherocity index of a molecule | 0.0168 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of unique environments for carbon | 13.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +unique canonical hydrogen rankings | 9.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +unique canonical nitrogen rankings | 2.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +unique canonical oxygen rankings | 3.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +unique canonical phosphorus rankings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +unique canonical sulfur rankings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +unique canonical fluorine rankings | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of unique environments for chlorine | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +unique canonical bromine rankings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of unique environments for iodine | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of carboxyl groups | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of CO groups | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of ether groups | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +alkanol group count | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +thiol group count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of halogen groups | 3.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of amine groups | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of amide groups | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +ketone group count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain carboxyl group | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is carbonyl group present | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is ether group present | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain alkanol group | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is thiol group present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is halogen group present | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is amine group present | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is amide group present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain ketone group | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of cyclopropane rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +spiropentane rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of cyclobutane rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +cyclopentane rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +furan rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +thiophene rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of pyrrole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +2h-pyrrole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 3h-pyrrole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +pyrazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +2h-imidazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,2,3-triazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,2,4-triazole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,2-dithiole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,3-dithiole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +isoxazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +oxazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of thiazole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of isothiazole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,2,5-oxadiazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,2,4-dioxazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,3-oxathiole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of benzene rings | 2.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of cyclohexane rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +2h-pyran rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +4h-pyran rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,2-dioxin rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,3-dioxin rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +pyridine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of pyridazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of pyrimidine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +pyrazine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of piperazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,3,5-triazine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,2,4-triazine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,2,3-triazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +6h-1,3-oxazine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,4-oxazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +2h-1,2-oxazine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +4h-1,4-oxazine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of morpholine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +azepine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of oxepin rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +thiepin rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +4h-1,2-diazepine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of indene rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +2h-indene rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of benzofuran rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +isobenzofuran rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +benzo-b-thiophene rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of benzo-c-thiophene rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +indole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +3h-indole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1h-indole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +indazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +benzisoxazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of benzoxazole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +2,1-benzisoxazole rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of naphthalene rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of octahydronaphthalene rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +2h-1-benzopyran rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +quinoline rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +isoquinoline rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of cinnoline rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of quinazoline rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,7-napththyridine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1,5-napththridine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 1,6-napthyridine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +anthracene rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +phenanthrene rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of phenalene rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of fluorene rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of carbazole rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +xanthene rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +acridine rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of norpinane rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +number of 7h-purine rings | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +steroid-ring-system rings count | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain spiropentane rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is cyclobutane ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is furan ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain thiophene rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain pyrrole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 3h-pyrrole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is pyrazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,2,3-triazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,2,4-triazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,2-dithiole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is isoxazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain oxazole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is thiazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain isothiazole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is benzene ring present | 1.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 2h-pyran ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,2-dioxin ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,3-dioxin ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain pyridine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain pyridazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is pyrimidine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is pyrazine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain piperazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,3,5-triazine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,2,3-triazine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain morpholine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is azepine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is oxepin ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is thiepin ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is indene ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is benzofuran ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is benzo-c-thiophene ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain indole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1h-indole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain indazole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is benzisoxazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain benzoxazole rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain naphthalene rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is quinoline ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain cinnoline rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain quinazoline rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1,5-napththridine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain anthracene rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is phenalene ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain fluorene rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is carbazole ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is xanthene ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is acridine ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain norpinane rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +is steroid-ring-system ring present | 0.0000 | O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1 +total number of single bonds | 21.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of double bonds | 1.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of triple bonds | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +quadruple bonds count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of quintuple bonds | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +hextuple bonds count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of one and a half bonds | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +two and a half bonds count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of three and a half bonds | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of four and a half bonds | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +five and a half bonds count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of aromatic bonds | 10.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of ionic bonds | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of hydrogen bonds | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +three-center bonds count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of dative one-electron bonds | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +dative two-electron bonds count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of zero-order bonds | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of bonds | 32.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of rotable bonds | 4.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of valence electrons | 96.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +molecular mass | 0.0712 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +carbon atoms ratio | 0.3333 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +ratio of hydrogen atoms | 0.4000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +nitrogen atoms ratio | 0.1333 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +ratio of oxygen atoms | 0.1333 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of carbon atoms | 10.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of hydrogen atoms | 12.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of nitrogen atoms | 4.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of oxygen atoms | 4.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of atoms | 30.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +hydrogen bond acceptors count | 7.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of hydrogen bond donors | 3.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +first principal moments ratio | 0.0028 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +second PMI | 0.0026 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +third PMI | 0.0030 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.5059 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +eccentricity of a molecule | 0.9760 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +first NPR | 0.2178 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +2nd normalized principal moments ratio | 0.8576 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +root-mean-square distance of the atoms from its center of mass | 3.1561 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +closeness to a perfect sphere | 0.1455 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +unique canonical carbon rankings | 10.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of unique environments for hydrogen | 10.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of unique environments for nitrogen | 4.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of unique environments for oxygen | 4.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +unique canonical phosphorus rankings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +unique canonical sulfur rankings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +unique canonical fluorine rankings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +unique canonical chlorine rankings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +unique canonical bromine rankings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +unique canonical iodine rankings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of carboxyl groups | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of CO groups | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of ether groups | 1.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +alkanol group count | 2.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of thiol groups | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +halogen group count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of amine groups | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +amide group count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of ketone groups | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain carboxyl group | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is carbonyl group present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is ether group present | 1.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain alkanol group | 1.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is thiol group present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain halogen group | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain amine group | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is amide group present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain ketone group | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of cyclopropane rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +spiropentane rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +cyclobutane rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of cyclopentane rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of furan rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of thiophene rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +pyrrole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 2h-pyrrole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 3h-pyrrole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of pyrazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 2h-imidazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2,3-triazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1,2,4-triazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2-dithiole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,3-dithiole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +3h-1,2-oxathiole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of isoxazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +oxazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of thiazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +isothiazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2,4-oxadiazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2,5-oxadiazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,3,4-oxadiazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2,4-dioxazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1,3,2-dioxazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,3,4-dioxazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1,3-oxathiole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +benzene rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +cyclohexane rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 2h-pyran rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +4h-pyran rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +2h-pyran-2-one rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +4h-pyran-4-one rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2-dioxin rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1,3-dioxin rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of pyridine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +pyridazine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +pyrimidine rings count | 1.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +pyrazine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of piperazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,3,5-triazine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2,4-triazine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1,2,3-triazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 4h-1,2-oxazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +2h-1,3-oxazine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 6h-1,3-oxazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +6h-1,2-oxazine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1,4-oxazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 2h-1,2-oxazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 4h-1,4-oxazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2,5-oxathiazine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2,6-oxathiazine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,2,4-oxadiazine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of morpholine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +azepine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of oxepin rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +thiepin rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 4h-1,2-diazepine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +indene rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 2h-indene rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +benzofuran rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +isobenzofuran rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of benzo-b-thiophene rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of benzo-c-thiophene rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of indole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 3h-indole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1h-indole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +indazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of benzisoxazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of benzoxazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +2,1-benzisoxazole rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +naphthalene rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of octahydronaphthalene rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +2h-1-benzopyran rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +quinoline rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of isoquinoline rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of cinnoline rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of quinazoline rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1,8-napthyhridine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1,7-napththyridine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,5-napththridine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1,6-napthyridine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +4h-3,1-benzoxazine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +2h-1,2-benzoxazine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +anthracene rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +phenanthrene rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of phenalene rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of fluorene rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of carbazole rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of xanthene rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +acridine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of norpinane rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +7h-purine rings count | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +number of steroid-ring-system rings | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is cyclopropane ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain spiropentane rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is cyclobutane ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain cyclopentane rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain furan rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain thiophene rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is pyrrole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is pyrazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 2h-imidazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,2,3-triazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,2-dithiole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,3-dithiole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is isoxazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is oxazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is thiazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain isothiazole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,2,4-dioxazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,3-oxathiole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain benzene rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain cyclohexane rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 2h-pyran ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 4h-pyran rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 2h-pyran-2-one ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain pyridine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain pyridazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain pyrimidine rin | 1.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain pyrazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain piperazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,3,5-triazine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 2h-1,2-oxazine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain morpholine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain azepine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is oxepin ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is thiepin ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is indene ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 2h-indene rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is benzofuran ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is isobenzofuran ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is benzo-b-thiophene ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is benzo-c-thiophene ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain indole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 3h-indole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1h-indole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain indazole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain benzisoxazole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is benzoxazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 2,1-benzisoxazole ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain naphthalene rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is octahydronaphthalene ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 2h-1-benzopyran ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain quinoline rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is isoquinoline ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain cinnoline rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain quinazoline rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,7-napththyridine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1,5-napththridine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain anthracene rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is phenanthrene ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain phenalene rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain fluorene rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain carbazole rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain xanthene rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain acridine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +is norpinane ring present | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain 7h-purine rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +total number of single bonds | 35.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +total number of double bonds | 4.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of triple bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +total number of quadruple bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +total number of quintuple bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of hextuple bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +total number of one and a half bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +two and a half bonds count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of three and a half bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +total number of four and a half bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of five and a half bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of aromatic bonds | 6.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of ionic bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of hydrogen bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of three-center bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of dative one-electron bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +dative two-electron bonds count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +total number of zero-order bonds | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +bonds count | 45.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of rotable bonds | 8.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of valence electrons | 124.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +molecular weight | 0.0984 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +carbon atoms ratio | 0.3182 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +ratio of hydrogen atoms | 0.5000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +ratio of nitrogen atoms | 0.0455 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +ratio of oxygen atoms | 0.0909 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +carbon atoms count | 14.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +hydrogen atoms count | 22.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +nitrogen atoms count | 2.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +oxygen atoms count | 4.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +atoms count | 44.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of hydrogen bond acceptors | 4.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of hydrogen bond donors | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +first PMI | 0.0043 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +2nd principal moments ratio | 0.0059 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +third PMI | 0.0063 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +asphericity of a molecule | 0.5771 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +eccentricity | 0.9872 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +first NPR | 0.1593 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +second normalized principal moments ratio | 0.9386 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +RMS distance of the molecule's atoms from its center of mass | 3.9297 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +spherocity index | 0.1768 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +unique canonical carbon rankings | 8.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of unique environments for hydrogen | 6.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of unique environments for nitrogen | 2.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +unique canonical oxygen rankings | 2.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +unique canonical phosphorus rankings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of unique environments for sulfur | 2.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +unique canonical fluorine rankings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +unique canonical chlorine rankings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of unique environments for bromine | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of unique environments for iodine | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of CHO2 groups | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +carbonyl group count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of ether groups | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +alkanol group count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +thiol group count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of halogen groups | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +amine group count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +amide group count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +ketone group count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is carboxyl group present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is carbonyl group present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain ether group | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is alkanol group present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is thiol group present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain halogen group | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is amine group present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain amide group | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain ketone group | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of cyclopropane rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of spiropentane rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of cyclobutane rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +cyclopentane rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +furan rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +thiophene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of pyrrole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +2h-pyrrole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +3h-pyrrole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +pyrazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +2h-imidazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,2,3-triazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,2,4-triazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,2-dithiole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,3-dithiole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +isoxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +oxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +thiazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +isothiazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,2,4-dioxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,3,2-dioxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,3-oxathiole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +benzene rings count | 1.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of cyclohexane rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 2h-pyran rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +4h-pyran rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +2h-pyran-2-one rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 4h-pyran-4-one rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,2-dioxin rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,3-dioxin rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +pyridine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of pyridazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of pyrimidine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +pyrazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +piperazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,3,5-triazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,2,4-triazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,2,3-triazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +4h-1,2-oxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +6h-1,3-oxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,4-oxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +2h-1,2-oxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,2,5-oxathiazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,2,6-oxathiazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,2,4-oxadiazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,3,5-oxadiazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of morpholine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +azepine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of oxepin rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of thiepin rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +indene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +2h-indene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of benzofuran rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +isobenzofuran rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of benzo-b-thiophene rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +benzo-c-thiophene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of indole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +3h-indole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1h-indole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of indazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +benzisoxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of benzoxazole rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +2,1-benzisoxazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of naphthalene rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of octahydronaphthalene rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +2h-1-benzopyran rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of quinoline rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +isoquinoline rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +cinnoline rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +quinazoline rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,8-napthyhridine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,7-napththyridine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +1,5-napththridine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1,6-napthyridine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of anthracene rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +phenanthrene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +phenalene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +fluorene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +carbazole rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +xanthene rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +number of acridine rings | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +norpinane rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +7h-purine rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +steroid-ring-system rings count | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is cyclopropane ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is spiropentane ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain cyclobutane rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is cyclopentane ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain furan rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is thiophene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is pyrrole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 2h-pyrrole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 3h-pyrrole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain pyrazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 2h-imidazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,2,3-triazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,2-dithiole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is isoxazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain oxazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is thiazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain isothiazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain benzene rin | 1.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain cyclohexane rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 2h-pyran-2-one ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 4h-pyran-4-one ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain pyridine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is pyridazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain pyrimidine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is pyrazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is piperazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,3,5-triazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain morpholine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is azepine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is oxepin ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is thiepin ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is indene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 2h-indene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is benzofuran ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is benzo-b-thiophene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is benzo-c-thiophene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain indole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 3h-indole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1h-indole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is indazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is benzisoxazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain benzoxazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is naphthalene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is octahydronaphthalene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 2h-1-benzopyran ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain quinoline rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain isoquinoline rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is cinnoline ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is quinazoline ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain anthracene rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain phenanthrene rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain phenalene rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is fluorene ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain carbazole rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain xanthene rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is acridine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +does the molecule contain norpinane rin | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is 7h-purine ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +is steroid-ring-system ring present | 0.0000 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 +single bonds count | 12.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of double bonds | 2.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +triple bonds count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +quadruple bonds count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +total number of quintuple bonds | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +total number of hextuple bonds | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +total number of one and a half bonds | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +total number of two and a half bonds | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +three and a half bonds count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +total number of four and a half bonds | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of five and a half bonds | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +total number of aromatic bonds | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +ionic bonds count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +total number of hydrogen bonds | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +total number of three-center bonds | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +dative one-electron bonds count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of dative two-electron bonds | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +total number of zero-order bonds | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of bonds | 14.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +rotable bonds count | 4.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of valence electrons | 46.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +molecular weight | 0.0382 | CC(C)C(=O)C(=O)[O-].[Na+] +carbon atoms ratio | 0.3125 | CC(C)C(=O)C(=O)[O-].[Na+] +ratio of hydrogen atoms | 0.4375 | CC(C)C(=O)C(=O)[O-].[Na+] +nitrogen atoms ratio | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +oxygen atoms ratio | 0.1875 | CC(C)C(=O)C(=O)[O-].[Na+] +carbon atoms count | 5.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +hydrogen atoms count | 7.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +total number of nitrogen atoms | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of oxygen atoms | 3.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of atoms | 16.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of hydrogen bond acceptors | 3.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +total number of hydrogen bond donors | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1st principal moments ratio | 0.0009 | CC(C)C(=O)C(=O)[O-].[Na+] +second principal moments ratio (PMI) | 0.0004 | CC(C)C(=O)C(=O)[O-].[Na+] +third PMI | 0.0005 | CC(C)C(=O)C(=O)[O-].[Na+] +the deviation of a surface or object from a perfect sphere | 0.1771 | CC(C)C(=O)C(=O)[O-].[Na+] +eccentricity of a molecule | 0.8894 | CC(C)C(=O)C(=O)[O-].[Na+] +first NPR | 0.4571 | CC(C)C(=O)C(=O)[O-].[Na+] +second normalized principal moments ratio | 0.8484 | CC(C)C(=O)C(=O)[O-].[Na+] +radius of gyration of a molecule | 1.7758 | CC(C)C(=O)C(=O)[O-].[Na+] +spherocity index of a molecule | 0.5733 | CC(C)C(=O)C(=O)[O-].[Na+] +number of unique environments for carbon | 4.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of unique environments for hydrogen | 2.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of unique environments for nitrogen | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of unique environments for oxygen | 3.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of unique environments for phosphorus | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of unique environments for sulfur | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +unique canonical fluorine rankings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +unique canonical chlorine rankings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +unique canonical bromine rankings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of unique environments for iodine | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of CHO2 groups | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +carbonyl group count | 2.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +ether group count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +alkanol group count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +thiol group count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of halogen groups | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of amine groups | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of amide groups | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of ketone groups | 1.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is carboxyl group present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain carbonyl group | 1.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain ether group | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is alkanol group present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain thiol group | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain halogen group | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain amine group | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain amide group | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain ketone group | 1.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of cyclopropane rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +spiropentane rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of cyclobutane rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +cyclopentane rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +furan rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +thiophene rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +pyrrole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 2h-pyrrole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 3h-pyrrole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +pyrazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 2h-imidazole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,2,3-triazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,2,4-triazole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,2-dithiole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,3-dithiole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +3h-1,2-oxathiole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of isoxazole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of oxazole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +thiazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of isothiazole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,2,3-oxadiazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,2,4-oxadiazole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,2,5-oxadiazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,3,4-oxadiazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,2,3,4-oxatriazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +3h-1,2,3-dioxazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,2,4-dioxazole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,3,2-dioxazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,3,4-dioxazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,3-oxathiole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +benzene rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +cyclohexane rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +2h-pyran rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 4h-pyran rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 2h-pyran-2-one rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 4h-pyran-4-one rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,2-dioxin rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,3-dioxin rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +pyridine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +pyridazine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +pyrimidine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +pyrazine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of piperazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,3,5-triazine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,2,4-triazine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,2,3-triazine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 4h-1,2-oxazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +2h-1,3-oxazine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 6h-1,3-oxazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +6h-1,2-oxazine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,4-oxazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +2h-1,2-oxazine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 4h-1,4-oxazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,2,5-oxathiazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,2,6-oxathiazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,2,4-oxadiazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,3,5-oxadiazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +morpholine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of azepine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +oxepin rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of thiepin rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +4h-1,2-diazepine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +indene rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +2h-indene rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +benzofuran rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of isobenzofuran rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of benzo-b-thiophene rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +benzo-c-thiophene rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of indole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 3h-indole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1h-indole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of cyclopenta-b-pyridine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +indazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +benzisoxazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +benzoxazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 2,1-benzisoxazole rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +naphthalene rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of octahydronaphthalene rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 2h-1-benzopyran rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1h-2-benzopyran-1-one rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of quinoline rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +isoquinoline rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +cinnoline rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +quinazoline rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,8-napthyhridine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,7-napththyridine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 1,5-napththridine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1,6-napthyridine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +1h-2,3-benzoxazine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +4h-3,1-benzoxazine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +4h-1,3-benzoxazine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +anthracene rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +phenanthrene rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of phenalene rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +fluorene rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +carbazole rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of xanthene rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of acridine rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +number of norpinane rings | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +7h-purine rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +steroid-ring-system rings count | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain cyclopropane rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain spiropentane rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain cyclobutane rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is cyclopentane ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain furan rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is thiophene ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain pyrrole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 2h-pyrrole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is pyrazole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 2h-imidazole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,2,3-triazole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,2,4-triazole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 3h-1,2-oxathiole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is isoxazole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is oxazole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain thiazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain isothiazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,2,4-oxadiazole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,2,5-oxadiazole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,3,4-oxadiazole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,3,4-dioxazole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain benzene rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is cyclohexane ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 2h-pyran rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 4h-pyran ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 2h-pyran-2-one ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,2-dioxin ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,3-dioxin rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is pyridine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is pyridazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is pyrimidine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is pyrazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain piperazine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,3,5-triazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,2,4-triazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,4-oxazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 2h-1,2-oxazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 4h-1,4-oxazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,2,5-oxathiazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,2,6-oxathiazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,2,4-oxadiazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain morpholine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is azepine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is oxepin ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain thiepin rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 4h-1,2-diazepine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is indene ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 2h-indene ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is benzofuran ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is isobenzofuran ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is benzo-c-thiophene ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain indole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 3h-indole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1h-indole ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain indazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain benzisoxazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain benzoxazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is naphthalene ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain octahydronaphthalene rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is quinoline ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is isoquinoline ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is cinnoline ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is quinazoline ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,8-napthyhridine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,7-napththyridine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,5-napththridine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1,6-napthyridine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 1h-2,3-benzoxazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 2h-1,2-benzoxazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain anthracene rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is phenanthrene ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain phenalene rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is fluorene ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain carbazole rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain xanthene rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is acridine ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is norpinane ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +does the molecule contain 7h-purine rin | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +is steroid-ring-system ring present | 0.0000 | CC(C)C(=O)C(=O)[O-].[Na+] +single bonds count | 16.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of double bonds | 4.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of triple bonds | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of quadruple bonds | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +quintuple bonds count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +hextuple bonds count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +one and a half bonds count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +two and a half bonds count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of three and a half bonds | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +four and a half bonds count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +five and a half bonds count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +total number of aromatic bonds | 12.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of ionic bonds | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of hydrogen bonds | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of three-center bonds | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +dative one-electron bonds count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +total number of dative two-electron bonds | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +zero-order bonds count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of bonds | 32.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +rotable bonds count | 2.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +total number of valence electrons | 100.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +mass of a molecule | 0.0781 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +ratio of carbon atoms | 0.5517 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +hydrogen atoms ratio | 0.2759 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +percent of nitrogen atoms | 0.0690 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +ratio of oxygen atoms | 0.1034 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +carbon atoms count | 16.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of hydrogen atoms | 8.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of nitrogen atoms | 2.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +oxygen atoms count | 3.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of atoms | 29.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +total number of hydrogen bond acceptors | 5.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +total number of hydrogen bond donors | 1.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +first principal moments ratio | 0.0023 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +second PMI | 0.0046 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +third principal moments ratio | 0.0047 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +the geometric deviation of a TRISO particle from a perfect sphere | 0.7047 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +eccentricity of a molecule | 0.9938 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +first normalized principal moments ratio | 0.1114 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +second normalized principal moments ratio | 0.9625 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +root-mean-square distance of the atoms from its center of mass | 3.8003 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +closeness to a perfect sphere | 0.1116 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of unique environments for carbon | 16.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of unique environments for hydrogen | 8.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +unique canonical nitrogen rankings | 2.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of unique environments for oxygen | 3.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of unique environments for phosphorus | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of unique environments for sulfur | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +unique canonical fluorine rankings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of unique environments for chlorine | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of unique environments for bromine | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of unique environments for iodine | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +carboxyl group count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +carbonyl group count | 2.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of C4H10O groups | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +alkanol group count | 1.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of thiol groups | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of halogen groups | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +amine group count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of amide groups | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +ketone group count | 2.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is carboxyl group present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is carbonyl group present | 1.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain ether group | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain alkanol group | 1.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain thiol group | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain halogen group | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain amine group | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain amide group | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is ketone group present | 1.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +cyclopropane rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +spiropentane rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +cyclobutane rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +cyclopentane rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of furan rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of thiophene rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +pyrrole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +2h-pyrrole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +3h-pyrrole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of pyrazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 2h-imidazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,2,3-triazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,2,4-triazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,2-dithiole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,3-dithiole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of isoxazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of oxazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +thiazole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +isothiazole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,2,3-oxadiazole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,2,4-oxadiazole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,2,5-oxadiazole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,3,4-oxadiazole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,2,4-dioxazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,3,2-dioxazole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,3,4-dioxazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,3-oxathiole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +benzene rings count | 2.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +cyclohexane rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +2h-pyran rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +4h-pyran rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 2h-pyran-2-one rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +4h-pyran-4-one rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,2-dioxin rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,3-dioxin rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of pyridine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +pyridazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of pyrimidine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +pyrazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of piperazine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,3,5-triazine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,2,4-triazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,2,3-triazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +4h-1,2-oxazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 2h-1,3-oxazine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +6h-1,3-oxazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 6h-1,2-oxazine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,4-oxazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +2h-1,2-oxazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +4h-1,4-oxazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,2,4-oxadiazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,3,5-oxadiazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +morpholine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +azepine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of oxepin rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +thiepin rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +4h-1,2-diazepine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +indene rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 2h-indene rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of benzofuran rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of isobenzofuran rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +benzo-b-thiophene rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of benzo-c-thiophene rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +indole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 3h-indole rings | 2.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1h-indole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +cyclopenta-b-pyridine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +indazole rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of benzisoxazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of benzoxazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 2,1-benzisoxazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of naphthalene rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of octahydronaphthalene rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +2h-1-benzopyran rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of quinoline rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +isoquinoline rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of cinnoline rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +quinazoline rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,8-napthyhridine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,7-napththyridine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 1,5-napththridine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1,6-napthyridine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +2h-1,3-benzoxazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +1h-2,3-benzoxazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +4h-3,1-benzoxazine rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of anthracene rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +phenanthrene rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +phenalene rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +fluorene rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of carbazole rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +xanthene rings count | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of acridine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of norpinane rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of 7h-purine rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of steroid-ring-system rings | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain cyclopropane rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain spiropentane rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain cyclobutane rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is cyclopentane ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain furan rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is thiophene ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is pyrrole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 3h-pyrrole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is pyrazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,2,3-triazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,2,4-triazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,2-dithiole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain isoxazole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is oxazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is thiazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain isothiazole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,2,4-dioxazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,3,2-dioxazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,3,4-dioxazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,3-oxathiole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is benzene ring present | 1.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain cyclohexane rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 2h-pyran ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 4h-pyran rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,2-dioxin ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is pyridine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is pyridazine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is pyrimidine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is pyrazine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain piperazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,3,5-triazine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is morpholine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain azepine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is oxepin ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is thiepin ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 4h-1,2-diazepine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain indene rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 2h-indene rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain benzofuran rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is isobenzofuran ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is indole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 3h-indole ring present | 1.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1h-indole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain indazole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is benzisoxazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is benzoxazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is naphthalene ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain quinoline rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain isoquinoline rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is cinnoline ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain quinazoline rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1,7-napththyridine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is anthracene ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is phenanthrene ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain phenalene rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain fluorene rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is carbazole ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is xanthene ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain acridine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain norpinane rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +does the molecule contain 7h-purine rin | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +is steroid-ring-system ring present | 0.0000 | O=C1C(C2=Nc3ccc(O)cc3C2=O)=Nc2ccccc21 +number of single bonds | 13.0000 | CCCCBr +total number of double bonds | 0.0000 | CCCCBr +triple bonds count | 0.0000 | CCCCBr +total number of quadruple bonds | 0.0000 | CCCCBr +quintuple bonds count | 0.0000 | CCCCBr +total number of hextuple bonds | 0.0000 | CCCCBr +number of one and a half bonds | 0.0000 | CCCCBr +total number of two and a half bonds | 0.0000 | CCCCBr +number of three and a half bonds | 0.0000 | CCCCBr +four and a half bonds count | 0.0000 | CCCCBr +total number of five and a half bonds | 0.0000 | CCCCBr +number of aromatic bonds | 0.0000 | CCCCBr +ionic bonds count | 0.0000 | CCCCBr +hydrogen bonds count | 0.0000 | CCCCBr +number of three-center bonds | 0.0000 | CCCCBr +dative one-electron bonds count | 0.0000 | CCCCBr +dative two-electron bonds count | 0.0000 | CCCCBr +total number of zero-order bonds | 0.0000 | CCCCBr +number of bonds | 13.0000 | CCCCBr +rotable bonds count | 3.0000 | CCCCBr +valence electrons count | 32.0000 | CCCCBr +molecular weight | 0.0379 | CCCCBr +percent of carbon atoms | 0.2857 | CCCCBr +percent of hydrogen atoms | 0.6429 | CCCCBr +nitrogen atoms ratio | 0.0000 | CCCCBr +oxygen atoms ratio | 0.0000 | CCCCBr +total number of carbon atoms | 4.0000 | CCCCBr +hydrogen atoms count | 9.0000 | CCCCBr +nitrogen atoms count | 0.0000 | CCCCBr +total number of oxygen atoms | 0.0000 | CCCCBr +total number of atoms | 14.0000 | CCCCBr +hydrogen bond acceptors count | 0.0000 | CCCCBr +number of hydrogen bond donors | 0.0000 | CCCCBr +first PMI | 0.0004 | CCCCBr +2nd principal moments ratio | 0.0005 | CCCCBr +2nd principal moments ratio (PMI) | 0.0005 | CCCCBr +the deviation of a surface or object from a perfect sphere | 0.5365 | CCCCBr +eccentricity of a molecule | 0.9815 | CCCCBr +1st normalized principal moments ratio | 0.1915 | CCCCBr +second NPR | 0.9462 | CCCCBr +root-mean-square distance of the atoms from its center of mass | 1.7458 | CCCCBr +spherocity index of a molecule | 0.5259 | CCCCBr +unique canonical carbon rankings | 4.0000 | CCCCBr +unique canonical hydrogen rankings | 4.0000 | CCCCBr +number of unique environments for nitrogen | 0.0000 | CCCCBr +unique canonical oxygen rankings | 0.0000 | CCCCBr +unique canonical phosphorus rankings | 0.0000 | CCCCBr +unique canonical sulfur rankings | 0.0000 | CCCCBr +unique canonical fluorine rankings | 0.0000 | CCCCBr +number of unique environments for chlorine | 0.0000 | CCCCBr +number of unique environments for bromine | 1.0000 | CCCCBr +number of unique environments for iodine | 0.0000 | CCCCBr +carboxyl group count | 0.0000 | CCCCBr +number of CO groups | 0.0000 | CCCCBr +number of C4H10O groups | 0.0000 | CCCCBr +alkanol group count | 0.0000 | CCCCBr +thiol group count | 0.0000 | CCCCBr +halogen group count | 1.0000 | CCCCBr +number of amine groups | 0.0000 | CCCCBr +amide group count | 0.0000 | CCCCBr +ketone group count | 0.0000 | CCCCBr +is carboxyl group present | 0.0000 | CCCCBr +does the molecule contain carbonyl group | 0.0000 | CCCCBr +does the molecule contain ether group | 0.0000 | CCCCBr +does the molecule contain alkanol group | 0.0000 | CCCCBr +is thiol group present | 0.0000 | CCCCBr +is halogen group present | 1.0000 | CCCCBr +is amine group present | 0.0000 | CCCCBr +does the molecule contain amide group | 0.0000 | CCCCBr +is ketone group present | 0.0000 | CCCCBr +cyclopropane rings count | 0.0000 | CCCCBr +number of spiropentane rings | 0.0000 | CCCCBr +number of cyclobutane rings | 0.0000 | CCCCBr +cyclopentane rings count | 0.0000 | CCCCBr +number of furan rings | 0.0000 | CCCCBr +thiophene rings count | 0.0000 | CCCCBr +number of pyrrole rings | 0.0000 | CCCCBr +number of 2h-pyrrole rings | 0.0000 | CCCCBr +number of 3h-pyrrole rings | 0.0000 | CCCCBr +pyrazole rings count | 0.0000 | CCCCBr +2h-imidazole rings count | 0.0000 | CCCCBr +number of 1,2,3-triazole rings | 0.0000 | CCCCBr +1,2,4-triazole rings count | 0.0000 | CCCCBr +1,2-dithiole rings count | 0.0000 | CCCCBr +number of 1,3-dithiole rings | 0.0000 | CCCCBr +number of 3h-1,2-oxathiole rings | 0.0000 | CCCCBr +isoxazole rings count | 0.0000 | CCCCBr +oxazole rings count | 0.0000 | CCCCBr +number of thiazole rings | 0.0000 | CCCCBr +isothiazole rings count | 0.0000 | CCCCBr +number of 1,2,3-oxadiazole rings | 0.0000 | CCCCBr +number of 1,2,4-oxadiazole rings | 0.0000 | CCCCBr +number of 1,2,5-oxadiazole rings | 0.0000 | CCCCBr +number of 1,3,4-oxadiazole rings | 0.0000 | CCCCBr +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCCCBr +1,2,3,5-oxatriazole rings count | 0.0000 | CCCCBr +3h-1,2,3-dioxazole rings count | 0.0000 | CCCCBr +1,2,4-dioxazole rings count | 0.0000 | CCCCBr +1,3,2-dioxazole rings count | 0.0000 | CCCCBr +number of 1,3,4-dioxazole rings | 0.0000 | CCCCBr +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCCCBr +1,3-oxathiole rings count | 0.0000 | CCCCBr +number of benzene rings | 0.0000 | CCCCBr +number of cyclohexane rings | 0.0000 | CCCCBr +number of 2h-pyran rings | 0.0000 | CCCCBr +number of 4h-pyran rings | 0.0000 | CCCCBr +number of 2h-pyran-2-one rings | 0.0000 | CCCCBr +number of 4h-pyran-4-one rings | 0.0000 | CCCCBr +number of 1,2-dioxin rings | 0.0000 | CCCCBr +number of 1,3-dioxin rings | 0.0000 | CCCCBr +number of pyridine rings | 0.0000 | CCCCBr +number of pyridazine rings | 0.0000 | CCCCBr +pyrimidine rings count | 0.0000 | CCCCBr +number of pyrazine rings | 0.0000 | CCCCBr +number of piperazine rings | 0.0000 | CCCCBr +number of 1,3,5-triazine rings | 0.0000 | CCCCBr +number of 1,2,4-triazine rings | 0.0000 | CCCCBr +number of 1,2,3-triazine rings | 0.0000 | CCCCBr +number of 4h-1,2-oxazine rings | 0.0000 | CCCCBr +number of 2h-1,3-oxazine rings | 0.0000 | CCCCBr +number of 6h-1,3-oxazine rings | 0.0000 | CCCCBr +number of 6h-1,2-oxazine rings | 0.0000 | CCCCBr +1,4-oxazine rings count | 0.0000 | CCCCBr +number of 2h-1,2-oxazine rings | 0.0000 | CCCCBr +4h-1,4-oxazine rings count | 0.0000 | CCCCBr +1,2,5-oxathiazine rings count | 0.0000 | CCCCBr +1,2,6-oxathiazine rings count | 0.0000 | CCCCBr +number of 1,2,4-oxadiazine rings | 0.0000 | CCCCBr +1,3,5-oxadiazine rings count | 0.0000 | CCCCBr +number of morpholine rings | 0.0000 | CCCCBr +number of azepine rings | 0.0000 | CCCCBr +number of oxepin rings | 0.0000 | CCCCBr +number of thiepin rings | 0.0000 | CCCCBr +4h-1,2-diazepine rings count | 0.0000 | CCCCBr +number of indene rings | 0.0000 | CCCCBr +number of 2h-indene rings | 0.0000 | CCCCBr +benzofuran rings count | 0.0000 | CCCCBr +isobenzofuran rings count | 0.0000 | CCCCBr +number of benzo-b-thiophene rings | 0.0000 | CCCCBr +number of benzo-c-thiophene rings | 0.0000 | CCCCBr +number of indole rings | 0.0000 | CCCCBr +number of 3h-indole rings | 0.0000 | CCCCBr +1h-indole rings count | 0.0000 | CCCCBr +cyclopenta-b-pyridine rings count | 0.0000 | CCCCBr +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCCCBr +indazole rings count | 0.0000 | CCCCBr +number of benzisoxazole rings | 0.0000 | CCCCBr +benzoxazole rings count | 0.0000 | CCCCBr +number of 2,1-benzisoxazole rings | 0.0000 | CCCCBr +naphthalene rings count | 0.0000 | CCCCBr +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCCCBr +octahydronaphthalene rings count | 0.0000 | CCCCBr +2h-1-benzopyran rings count | 0.0000 | CCCCBr +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCCCBr +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCCCBr +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCCCBr +3h-2-benzopyran-1-one rings count | 0.0000 | CCCCBr +quinoline rings count | 0.0000 | CCCCBr +isoquinoline rings count | 0.0000 | CCCCBr +cinnoline rings count | 0.0000 | CCCCBr +number of quinazoline rings | 0.0000 | CCCCBr +1,8-napthyhridine rings count | 0.0000 | CCCCBr +number of 1,7-napththyridine rings | 0.0000 | CCCCBr +1,5-napththridine rings count | 0.0000 | CCCCBr +1,6-napthyridine rings count | 0.0000 | CCCCBr +number of 2h-1,3-benzoxazine rings | 0.0000 | CCCCBr +2h-1,4-benzoxazine rings count | 0.0000 | CCCCBr +1h-2,3-benzoxazine rings count | 0.0000 | CCCCBr +4h-3,1-benzoxazine rings count | 0.0000 | CCCCBr +2h-1,2-benzoxazine rings count | 0.0000 | CCCCBr +4h-1,3-benzoxazine rings count | 0.0000 | CCCCBr +anthracene rings count | 0.0000 | CCCCBr +number of phenanthrene rings | 0.0000 | CCCCBr +number of phenalene rings | 0.0000 | CCCCBr +fluorene rings count | 0.0000 | CCCCBr +number of carbazole rings | 0.0000 | CCCCBr +number of xanthene rings | 0.0000 | CCCCBr +acridine rings count | 0.0000 | CCCCBr +number of norpinane rings | 0.0000 | CCCCBr +number of 7h-purine rings | 0.0000 | CCCCBr +number of steroid-ring-system rings | 0.0000 | CCCCBr +is cyclopropane ring present | 0.0000 | CCCCBr +does the molecule contain spiropentane rin | 0.0000 | CCCCBr +is cyclobutane ring present | 0.0000 | CCCCBr +is cyclopentane ring present | 0.0000 | CCCCBr +is furan ring present | 0.0000 | CCCCBr +is thiophene ring present | 0.0000 | CCCCBr +does the molecule contain pyrrole rin | 0.0000 | CCCCBr +is 2h-pyrrole ring present | 0.0000 | CCCCBr +does the molecule contain 3h-pyrrole rin | 0.0000 | CCCCBr +does the molecule contain pyrazole rin | 0.0000 | CCCCBr +is 2h-imidazole ring present | 0.0000 | CCCCBr +is 1,2,3-triazole ring present | 0.0000 | CCCCBr +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCCCBr +is 1,2-dithiole ring present | 0.0000 | CCCCBr +does the molecule contain 1,3-dithiole rin | 0.0000 | CCCCBr +is 3h-1,2-oxathiole ring present | 0.0000 | CCCCBr +does the molecule contain isoxazole rin | 0.0000 | CCCCBr +does the molecule contain oxazole rin | 0.0000 | CCCCBr +does the molecule contain thiazole rin | 0.0000 | CCCCBr +does the molecule contain isothiazole rin | 0.0000 | CCCCBr +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCCCBr +is 1,2,4-oxadiazole ring present | 0.0000 | CCCCBr +is 1,2,5-oxadiazole ring present | 0.0000 | CCCCBr +is 1,3,4-oxadiazole ring present | 0.0000 | CCCCBr +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCCCBr +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCCCBr +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCCCBr +is 1,2,4-dioxazole ring present | 0.0000 | CCCCBr +is 1,3,2-dioxazole ring present | 0.0000 | CCCCBr +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCCCBr +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCCCBr +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCCCBr +does the molecule contain benzene rin | 0.0000 | CCCCBr +does the molecule contain cyclohexane rin | 0.0000 | CCCCBr +does the molecule contain 2h-pyran rin | 0.0000 | CCCCBr +does the molecule contain 4h-pyran rin | 0.0000 | CCCCBr +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCCCBr +is 4h-pyran-4-one ring present | 0.0000 | CCCCBr +is 1,2-dioxin ring present | 0.0000 | CCCCBr +is 1,3-dioxin ring present | 0.0000 | CCCCBr +does the molecule contain pyridine rin | 0.0000 | CCCCBr +does the molecule contain pyridazine rin | 0.0000 | CCCCBr +does the molecule contain pyrimidine rin | 0.0000 | CCCCBr +does the molecule contain pyrazine rin | 0.0000 | CCCCBr +is piperazine ring present | 0.0000 | CCCCBr +is 1,3,5-triazine ring present | 0.0000 | CCCCBr +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCCCBr +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCCCBr +is 4h-1,2-oxazine ring present | 0.0000 | CCCCBr +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCCCBr +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCCCBr +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCCCBr +does the molecule contain 1,4-oxazine rin | 0.0000 | CCCCBr +is 2h-1,2-oxazine ring present | 0.0000 | CCCCBr +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCCCBr +is 1,2,5-oxathiazine ring present | 0.0000 | CCCCBr +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCCCBr +is 1,2,4-oxadiazine ring present | 0.0000 | CCCCBr +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCCCBr +is morpholine ring present | 0.0000 | CCCCBr +does the molecule contain azepine rin | 0.0000 | CCCCBr +is oxepin ring present | 0.0000 | CCCCBr +is thiepin ring present | 0.0000 | CCCCBr +is 4h-1,2-diazepine ring present | 0.0000 | CCCCBr +does the molecule contain indene rin | 0.0000 | CCCCBr +does the molecule contain 2h-indene rin | 0.0000 | CCCCBr +is benzofuran ring present | 0.0000 | CCCCBr +is isobenzofuran ring present | 0.0000 | CCCCBr +is benzo-b-thiophene ring present | 0.0000 | CCCCBr +is benzo-c-thiophene ring present | 0.0000 | CCCCBr +is indole ring present | 0.0000 | CCCCBr +is 3h-indole ring present | 0.0000 | CCCCBr +does the molecule contain 1h-indole rin | 0.0000 | CCCCBr +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCCCBr +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCCCBr +is indazole ring present | 0.0000 | CCCCBr +does the molecule contain benzisoxazole rin | 0.0000 | CCCCBr +does the molecule contain benzoxazole rin | 0.0000 | CCCCBr +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCCCBr +is naphthalene ring present | 0.0000 | CCCCBr +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCCCBr +is octahydronaphthalene ring present | 0.0000 | CCCCBr +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCCCBr +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCCCBr +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCCCBr +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCCCBr +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCCCBr +is quinoline ring present | 0.0000 | CCCCBr +is isoquinoline ring present | 0.0000 | CCCCBr +is cinnoline ring present | 0.0000 | CCCCBr +is quinazoline ring present | 0.0000 | CCCCBr +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCCCBr +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCCCBr +does the molecule contain 1,5-napththridine rin | 0.0000 | CCCCBr +is 1,6-napthyridine ring present | 0.0000 | CCCCBr +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCCCBr +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCCCBr +is 1h-2,3-benzoxazine ring present | 0.0000 | CCCCBr +is 4h-3,1-benzoxazine ring present | 0.0000 | CCCCBr +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCCCBr +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCCCBr +is anthracene ring present | 0.0000 | CCCCBr +does the molecule contain phenanthrene rin | 0.0000 | CCCCBr +is phenalene ring present | 0.0000 | CCCCBr +does the molecule contain fluorene rin | 0.0000 | CCCCBr +does the molecule contain carbazole rin | 0.0000 | CCCCBr +does the molecule contain xanthene rin | 0.0000 | CCCCBr +is acridine ring present | 0.0000 | CCCCBr +does the molecule contain norpinane rin | 0.0000 | CCCCBr +does the molecule contain 7h-purine rin | 0.0000 | CCCCBr +is steroid-ring-system ring present | 0.0000 | CCCCBr +total number of single bonds | 8.0000 | Oc1cnc2c(O)cccc2n1 +number of double bonds | 0.0000 | Oc1cnc2c(O)cccc2n1 +total number of triple bonds | 0.0000 | Oc1cnc2c(O)cccc2n1 +quadruple bonds count | 0.0000 | Oc1cnc2c(O)cccc2n1 +total number of quintuple bonds | 0.0000 | Oc1cnc2c(O)cccc2n1 +hextuple bonds count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of one and a half bonds | 0.0000 | Oc1cnc2c(O)cccc2n1 +total number of two and a half bonds | 0.0000 | Oc1cnc2c(O)cccc2n1 +total number of three and a half bonds | 0.0000 | Oc1cnc2c(O)cccc2n1 +four and a half bonds count | 0.0000 | Oc1cnc2c(O)cccc2n1 +five and a half bonds count | 0.0000 | Oc1cnc2c(O)cccc2n1 +aromatic bonds count | 11.0000 | Oc1cnc2c(O)cccc2n1 +number of ionic bonds | 0.0000 | Oc1cnc2c(O)cccc2n1 +hydrogen bonds count | 0.0000 | Oc1cnc2c(O)cccc2n1 +three-center bonds count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of dative one-electron bonds | 0.0000 | Oc1cnc2c(O)cccc2n1 +dative two-electron bonds count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of zero-order bonds | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of bonds | 19.0000 | Oc1cnc2c(O)cccc2n1 +number of rotable bonds | 2.0000 | Oc1cnc2c(O)cccc2n1 +valence electrons count | 60.0000 | Oc1cnc2c(O)cccc2n1 +mass of a molecule | 0.0451 | Oc1cnc2c(O)cccc2n1 +ratio of carbon atoms | 0.4444 | Oc1cnc2c(O)cccc2n1 +percent of hydrogen atoms | 0.3333 | Oc1cnc2c(O)cccc2n1 +percent of nitrogen atoms | 0.1111 | Oc1cnc2c(O)cccc2n1 +percent of oxygen atoms | 0.1111 | Oc1cnc2c(O)cccc2n1 +total number of carbon atoms | 8.0000 | Oc1cnc2c(O)cccc2n1 +total number of hydrogen atoms | 6.0000 | Oc1cnc2c(O)cccc2n1 +total number of nitrogen atoms | 2.0000 | Oc1cnc2c(O)cccc2n1 +total number of oxygen atoms | 2.0000 | Oc1cnc2c(O)cccc2n1 +number of atoms | 18.0000 | Oc1cnc2c(O)cccc2n1 +hydrogen bond acceptors count | 4.0000 | Oc1cnc2c(O)cccc2n1 +hydrogen bond donors count | 2.0000 | Oc1cnc2c(O)cccc2n1 +1st principal moments ratio | 0.0014 | Oc1cnc2c(O)cccc2n1 +2nd principal moments ratio | 0.0008 | Oc1cnc2c(O)cccc2n1 +third PMI | 0.0011 | Oc1cnc2c(O)cccc2n1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.4022 | Oc1cnc2c(O)cccc2n1 +eccentricity of a molecule | 0.9588 | Oc1cnc2c(O)cccc2n1 +first normalized principal moments ratio | 0.2842 | Oc1cnc2c(O)cccc2n1 +second NPR | 0.7158 | Oc1cnc2c(O)cccc2n1 +root-mean-square distance of the atoms from its center of mass | 2.3594 | Oc1cnc2c(O)cccc2n1 +spherocity index of a molecule | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of unique environments for carbon | 8.0000 | Oc1cnc2c(O)cccc2n1 +number of unique environments for hydrogen | 6.0000 | Oc1cnc2c(O)cccc2n1 +number of unique environments for nitrogen | 2.0000 | Oc1cnc2c(O)cccc2n1 +number of unique environments for oxygen | 2.0000 | Oc1cnc2c(O)cccc2n1 +unique canonical phosphorus rankings | 0.0000 | Oc1cnc2c(O)cccc2n1 +unique canonical sulfur rankings | 0.0000 | Oc1cnc2c(O)cccc2n1 +unique canonical fluorine rankings | 0.0000 | Oc1cnc2c(O)cccc2n1 +unique canonical chlorine rankings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of unique environments for bromine | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of unique environments for iodine | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of CHO2 groups | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of carbonyl groups | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of C4H10O groups | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of alkanol groups | 2.0000 | Oc1cnc2c(O)cccc2n1 +number of HSR groups | 0.0000 | Oc1cnc2c(O)cccc2n1 +halogen group count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of amine groups | 0.0000 | Oc1cnc2c(O)cccc2n1 +amide group count | 0.0000 | Oc1cnc2c(O)cccc2n1 +ketone group count | 0.0000 | Oc1cnc2c(O)cccc2n1 +is carboxyl group present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is carbonyl group present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain ether group | 0.0000 | Oc1cnc2c(O)cccc2n1 +is alkanol group present | 1.0000 | Oc1cnc2c(O)cccc2n1 +is thiol group present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is halogen group present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain amine group | 0.0000 | Oc1cnc2c(O)cccc2n1 +is amide group present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is ketone group present | 0.0000 | Oc1cnc2c(O)cccc2n1 +cyclopropane rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +spiropentane rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +cyclobutane rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +cyclopentane rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +furan rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of thiophene rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of pyrrole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +2h-pyrrole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +3h-pyrrole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +pyrazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +2h-imidazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,2,3-triazole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,2,4-triazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,2-dithiole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,3-dithiole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +3h-1,2-oxathiole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +isoxazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of oxazole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +thiazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of isothiazole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,2,3-oxadiazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,2,4-oxadiazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,2,5-oxadiazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,3,4-oxadiazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,2,3,4-oxatriazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +3h-1,2,3-dioxazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,2,4-dioxazole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,3,2-dioxazole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,3,4-dioxazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,3-oxathiole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +benzene rings count | 1.0000 | Oc1cnc2c(O)cccc2n1 +cyclohexane rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 2h-pyran rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 4h-pyran rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +2h-pyran-2-one rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +4h-pyran-4-one rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,2-dioxin rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,3-dioxin rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of pyridine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of pyridazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of pyrimidine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of pyrazine rings | 1.0000 | Oc1cnc2c(O)cccc2n1 +piperazine rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,3,5-triazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,2,4-triazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,2,3-triazine rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 4h-1,2-oxazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 2h-1,3-oxazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +6h-1,3-oxazine rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 6h-1,2-oxazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,4-oxazine rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 2h-1,2-oxazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 4h-1,4-oxazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,2,5-oxathiazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,2,6-oxathiazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,2,4-oxadiazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,3,5-oxadiazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of morpholine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +azepine rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +oxepin rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +thiepin rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +4h-1,2-diazepine rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +indene rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 2h-indene rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of benzofuran rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +isobenzofuran rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of benzo-b-thiophene rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of benzo-c-thiophene rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +indole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +3h-indole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1h-indole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +cyclopenta-b-pyridine rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +indazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of benzisoxazole rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +benzoxazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +2,1-benzisoxazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of naphthalene rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of octahydronaphthalene rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 2h-1-benzopyran rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +2h-1-benzopyran-2-one rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +4h-1-benzopyran-4-one rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +1h-2-benzopyran-1-one rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +3h-2-benzopyran-1-one rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of quinoline rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +isoquinoline rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +cinnoline rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of quinazoline rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,8-napthyhridine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,7-napththyridine rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1,5-napththridine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +1,6-napthyridine rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +2h-1,3-benzoxazine rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of anthracene rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +phenanthrene rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of phenalene rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +fluorene rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +carbazole rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +xanthene rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of acridine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +norpinane rings count | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of 7h-purine rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +number of steroid-ring-system rings | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain cyclopropane rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain spiropentane rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain cyclobutane rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain cyclopentane rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain furan rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain thiophene rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is pyrrole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 3h-pyrrole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is pyrazole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 2h-imidazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,2-dithiole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain isoxazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is oxazole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is thiazole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is isothiazole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,2,4-oxadiazole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,2,5-oxadiazole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,2,4-dioxazole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,3,2-dioxazole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,3-oxathiole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain benzene rin | 1.0000 | Oc1cnc2c(O)cccc2n1 +is cyclohexane ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 2h-pyran ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 4h-pyran rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 2h-pyran-2-one ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 4h-pyran-4-one ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,2-dioxin ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,3-dioxin ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is pyridine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain pyridazine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is pyrimidine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain pyrazine rin | 1.0000 | Oc1cnc2c(O)cccc2n1 +is piperazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,3,5-triazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,2,3-triazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 4h-1,2-oxazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 6h-1,3-oxazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 6h-1,2-oxazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 2h-1,2-oxazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,2,6-oxathiazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,2,4-oxadiazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is morpholine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is azepine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is oxepin ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is thiepin ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain indene rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 2h-indene ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain benzofuran rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain isobenzofuran rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is benzo-b-thiophene ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain indole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 3h-indole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1h-indole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is cyclopenta-b-pyridine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain indazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain benzisoxazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is benzoxazole ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain naphthalene rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is octahydronaphthalene ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 2h-1-benzopyran ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is quinoline ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is isoquinoline ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain cinnoline rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is quinazoline ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,7-napththyridine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,5-napththridine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1,6-napthyridine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 2h-1,2-benzoxazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain anthracene rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is phenanthrene ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is phenalene ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +is fluorene ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain carbazole rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain xanthene rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain acridine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +is norpinane ring present | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain 7h-purine rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +does the molecule contain steroid-ring-system rin | 0.0000 | Oc1cnc2c(O)cccc2n1 +single bonds count | 70.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +double bonds count | 2.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of triple bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of quadruple bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +quintuple bonds count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of hextuple bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of one and a half bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of two and a half bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of three and a half bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +four and a half bonds count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +five and a half bonds count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of aromatic bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of ionic bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of hydrogen bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of three-center bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of dative one-electron bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of dative two-electron bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of zero-order bonds | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +bonds count | 72.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of rotable bonds | 11.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +valence electrons count | 180.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +mass of a molecule | 0.1291 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +ratio of carbon atoms | 0.3529 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +ratio of hydrogen atoms | 0.5294 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +ratio of nitrogen atoms | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +ratio of oxygen atoms | 0.1176 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of carbon atoms | 24.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of hydrogen atoms | 36.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of nitrogen atoms | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of oxygen atoms | 8.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of atoms | 68.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of hydrogen bond acceptors | 8.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +total number of hydrogen bond donors | 3.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +first PMI | 0.0136 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +2nd principal moments ratio | 0.0047 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +third PMI | 0.0065 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +asphericity of a molecule | 0.1582 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +eccentricity | 0.8748 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +first normalized principal moments ratio | 0.4845 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +second normalized principal moments ratio | 0.7219 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +radius of gyration of a molecule | 3.5909 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +spherocity index | 0.3557 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +unique canonical carbon rankings | 23.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of unique environments for hydrogen | 19.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of unique environments for nitrogen | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of unique environments for oxygen | 8.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +unique canonical phosphorus rankings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of unique environments for sulfur | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of unique environments for fluorine | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of unique environments for chlorine | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of unique environments for bromine | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +unique canonical iodine rankings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +carboxyl group count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +carbonyl group count | 2.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of C4H10O groups | 3.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of alkanol groups | 3.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of thiol groups | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +halogen group count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of amine groups | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +amide group count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of ketone groups | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain carboxyl group | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain carbonyl group | 1.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain ether group | 1.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is alkanol group present | 1.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain thiol group | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain halogen group | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is amine group present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain amide group | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain ketone group | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of cyclopropane rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of spiropentane rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +cyclobutane rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +cyclopentane rings count | 2.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +furan rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +thiophene rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of pyrrole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 2h-pyrrole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +3h-pyrrole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +pyrazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +2h-imidazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,2,3-triazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,2,4-triazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,2-dithiole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,3-dithiole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +3h-1,2-oxathiole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +isoxazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +oxazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +thiazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +isothiazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,2,3-oxadiazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,2,4-oxadiazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,2,5-oxadiazole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,3,4-oxadiazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,2,3,4-oxatriazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,2,4-dioxazole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,3,2-dioxazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,3,4-dioxazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,3-oxathiole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +benzene rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +cyclohexane rings count | 1.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 2h-pyran rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +4h-pyran rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 2h-pyran-2-one rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +4h-pyran-4-one rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,2-dioxin rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,3-dioxin rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of pyridine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +pyridazine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +pyrimidine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of pyrazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +piperazine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,3,5-triazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,2,4-triazine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,2,3-triazine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 4h-1,2-oxazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 2h-1,3-oxazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +6h-1,3-oxazine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 6h-1,2-oxazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,4-oxazine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 2h-1,2-oxazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 4h-1,4-oxazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,2,5-oxathiazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,2,6-oxathiazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,2,4-oxadiazine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,3,5-oxadiazine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of morpholine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +azepine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +oxepin rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of thiepin rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +4h-1,2-diazepine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +indene rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +2h-indene rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +benzofuran rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +isobenzofuran rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of benzo-b-thiophene rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +benzo-c-thiophene rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +indole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +3h-indole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1h-indole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +cyclopenta-b-pyridine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of indazole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of benzisoxazole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of benzoxazole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 2,1-benzisoxazole rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of naphthalene rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +octahydronaphthalene rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 2h-1-benzopyran rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +2h-1-benzopyran-2-one rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +3h-2-benzopyran-1-one rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +quinoline rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of isoquinoline rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +cinnoline rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +quinazoline rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,8-napthyhridine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,7-napththyridine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +1,5-napththridine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1,6-napthyridine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 1h-2,3-benzoxazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +4h-3,1-benzoxazine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of anthracene rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +phenanthrene rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +phenalene rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +fluorene rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +carbazole rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of xanthene rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +acridine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of norpinane rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +7h-purine rings count | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +number of steroid-ring-system rings | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain cyclopropane rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is spiropentane ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is cyclobutane ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain cyclopentane rin | 1.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is furan ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is thiophene ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is pyrrole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 2h-pyrrole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain pyrazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 2h-imidazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1,2,4-triazole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 3h-1,2-oxathiole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is isoxazole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain oxazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is thiazole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain isothiazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1,2,3-oxadiazole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1,2,4-dioxazole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1,3,4-dioxazole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1,3-oxathiole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain benzene rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain cyclohexane rin | 1.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 2h-pyran rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 4h-pyran rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,2-dioxin rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,3-dioxin rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is pyridine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is pyridazine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is pyrimidine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain pyrazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is piperazine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1,2,4-triazine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1,2,3-triazine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 4h-1,2-oxazine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 4h-1,4-oxazine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1,3,5-oxadiazine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain morpholine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain azepine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is oxepin ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is thiepin ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is indene ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 2h-indene rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is benzofuran ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain isobenzofuran rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is benzo-c-thiophene ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is indole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 3h-indole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1h-indole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is indazole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain benzisoxazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is benzoxazole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 2,1-benzisoxazole ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is naphthalene ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is octahydronaphthalene ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is quinoline ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is isoquinoline ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is cinnoline ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is quinazoline ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 1,7-napththyridine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,5-napththridine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 2h-1,2-benzoxazine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain anthracene rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is phenanthrene ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain phenalene rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain fluorene rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +does the molecule contain carbazole rin | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is xanthene ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is acridine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is norpinane ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is 7h-purine ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +is steroid-ring-system ring present | 0.0000 | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O +single bonds count | 11.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +double bonds count | 1.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of triple bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +quadruple bonds count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +quintuple bonds count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +total number of hextuple bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +total number of one and a half bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +total number of two and a half bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of three and a half bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +four and a half bonds count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of five and a half bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of aromatic bonds | 11.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of ionic bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +total number of hydrogen bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +total number of three-center bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +total number of dative one-electron bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of dative two-electron bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +total number of zero-order bonds | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +total number of bonds | 23.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of rotable bonds | 3.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +valence electrons count | 72.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +mass of a molecule | 0.0538 | Cc1c(O)cc(O)c2c(=O)ccoc12 +carbon atoms ratio | 0.4545 | Cc1c(O)cc(O)c2c(=O)ccoc12 +ratio of hydrogen atoms | 0.3636 | Cc1c(O)cc(O)c2c(=O)ccoc12 +percent of nitrogen atoms | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +oxygen atoms ratio | 0.1818 | Cc1c(O)cc(O)c2c(=O)ccoc12 +carbon atoms count | 10.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +hydrogen atoms count | 8.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of nitrogen atoms | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +oxygen atoms count | 4.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of atoms | 22.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +hydrogen bond acceptors count | 4.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +hydrogen bond donors count | 2.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +first principal moments ratio | 0.0025 | Cc1c(O)cc(O)c2c(=O)ccoc12 +2nd principal moments ratio | 0.0009 | Cc1c(O)cc(O)c2c(=O)ccoc12 +2nd principal moments ratio (PMI) | 0.0015 | Cc1c(O)cc(O)c2c(=O)ccoc12 +the deviation of a surface or object from a perfect sphere | 0.2881 | Cc1c(O)cc(O)c2c(=O)ccoc12 +eccentricity | 0.9227 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1st normalized principal moments ratio | 0.3856 | Cc1c(O)cc(O)c2c(=O)ccoc12 +2nd normalized principal moments ratio | 0.6171 | Cc1c(O)cc(O)c2c(=O)ccoc12 +root-mean-square distance of the atoms from its center of mass | 2.5258 | Cc1c(O)cc(O)c2c(=O)ccoc12 +spherocity index of a molecule | 0.0261 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of unique environments for carbon | 10.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +unique canonical hydrogen rankings | 6.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of unique environments for nitrogen | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of unique environments for oxygen | 4.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of unique environments for phosphorus | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of unique environments for sulfur | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +unique canonical fluorine rankings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of unique environments for chlorine | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of unique environments for bromine | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of unique environments for iodine | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of CHO2 groups | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of carbonyl groups | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of C4H10O groups | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of alkanol groups | 2.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of HSR groups | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of halogen groups | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of amine groups | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of amide groups | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of ketone groups | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is carboxyl group present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is carbonyl group present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain ether group | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain alkanol group | 1.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is thiol group present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is halogen group present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is amine group present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain amide group | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is ketone group present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of cyclopropane rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of spiropentane rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of cyclobutane rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +cyclopentane rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +furan rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of thiophene rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of pyrrole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 2h-pyrrole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +3h-pyrrole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +pyrazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +2h-imidazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,2,3-triazole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,2,4-triazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,2-dithiole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,3-dithiole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +3h-1,2-oxathiole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of isoxazole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +oxazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of thiazole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of isothiazole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,2,3-oxadiazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,2,5-oxadiazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,3,4-oxadiazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,3,2-dioxazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,3,4-dioxazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,3-oxathiole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +benzene rings count | 1.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +cyclohexane rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 2h-pyran rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +4h-pyran rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 2h-pyran-2-one rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 4h-pyran-4-one rings | 1.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,2-dioxin rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,3-dioxin rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +pyridine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +pyridazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of pyrimidine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +pyrazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +piperazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,3,5-triazine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,2,4-triazine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,2,3-triazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +4h-1,2-oxazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +6h-1,3-oxazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,4-oxazine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +2h-1,2-oxazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,2,6-oxathiazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,2,4-oxadiazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,3,5-oxadiazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of morpholine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +azepine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of oxepin rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of thiepin rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +4h-1,2-diazepine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of indene rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 2h-indene rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +benzofuran rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +isobenzofuran rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +benzo-b-thiophene rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +benzo-c-thiophene rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of indole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +3h-indole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1h-indole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of indazole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of benzisoxazole rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +benzoxazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +2,1-benzisoxazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of naphthalene rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of octahydronaphthalene rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +2h-1-benzopyran rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +4h-1-benzopyran-4-one rings count | 1.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of quinoline rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +isoquinoline rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of cinnoline rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +quinazoline rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,8-napthyhridine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,7-napththyridine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1,5-napththridine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +1,6-napthyridine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +anthracene rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of phenanthrene rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +phenalene rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +fluorene rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +carbazole rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +xanthene rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of acridine rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +norpinane rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +7h-purine rings count | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of steroid-ring-system rings | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain cyclopropane rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is spiropentane ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is cyclobutane ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is cyclopentane ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is furan ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is thiophene ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is pyrrole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 2h-pyrrole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is pyrazole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 1,3-dithiole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain isoxazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is oxazole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is thiazole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is isothiazole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 1,3-oxathiole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain benzene rin | 1.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain cyclohexane rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 2h-pyran ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 2h-pyran-2-one ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 4h-pyran-4-one rin | 1.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain pyridine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain pyridazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is pyrimidine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is pyrazine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is piperazine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 1,3,5-triazine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain morpholine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain azepine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain oxepin rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain thiepin rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain indene rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 2h-indene ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is benzofuran ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is isobenzofuran ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain indole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 3h-indole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 1h-indole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain indazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain benzisoxazole rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is benzoxazole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain naphthalene rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is octahydronaphthalene ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 2h-1-benzopyran ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 4h-1-benzopyran-4-one ring present | 1.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is quinoline ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain isoquinoline rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is cinnoline ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is quinazoline ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 1,7-napththyridine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 1,5-napththridine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is anthracene ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain phenanthrene rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is phenalene ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is fluorene ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is carbazole ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is xanthene ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is acridine ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is norpinane ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +does the molecule contain 7h-purine rin | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +is steroid-ring-system ring present | 0.0000 | Cc1c(O)cc(O)c2c(=O)ccoc12 +number of single bonds | 25.0000 | CC(C)C(CN)C1CN1 +double bonds count | 0.0000 | CC(C)C(CN)C1CN1 +number of triple bonds | 0.0000 | CC(C)C(CN)C1CN1 +quadruple bonds count | 0.0000 | CC(C)C(CN)C1CN1 +quintuple bonds count | 0.0000 | CC(C)C(CN)C1CN1 +total number of hextuple bonds | 0.0000 | CC(C)C(CN)C1CN1 +one and a half bonds count | 0.0000 | CC(C)C(CN)C1CN1 +total number of two and a half bonds | 0.0000 | CC(C)C(CN)C1CN1 +three and a half bonds count | 0.0000 | CC(C)C(CN)C1CN1 +total number of four and a half bonds | 0.0000 | CC(C)C(CN)C1CN1 +five and a half bonds count | 0.0000 | CC(C)C(CN)C1CN1 +number of aromatic bonds | 0.0000 | CC(C)C(CN)C1CN1 +number of ionic bonds | 0.0000 | CC(C)C(CN)C1CN1 +total number of hydrogen bonds | 0.0000 | CC(C)C(CN)C1CN1 +total number of three-center bonds | 0.0000 | CC(C)C(CN)C1CN1 +dative one-electron bonds count | 0.0000 | CC(C)C(CN)C1CN1 +dative two-electron bonds count | 0.0000 | CC(C)C(CN)C1CN1 +zero-order bonds count | 0.0000 | CC(C)C(CN)C1CN1 +total number of bonds | 25.0000 | CC(C)C(CN)C1CN1 +number of rotable bonds | 6.0000 | CC(C)C(CN)C1CN1 +number of valence electrons | 54.0000 | CC(C)C(CN)C1CN1 +mass of a molecule | 0.0353 | CC(C)C(CN)C1CN1 +carbon atoms ratio | 0.2800 | CC(C)C(CN)C1CN1 +ratio of hydrogen atoms | 0.6400 | CC(C)C(CN)C1CN1 +nitrogen atoms ratio | 0.0800 | CC(C)C(CN)C1CN1 +percent of oxygen atoms | 0.0000 | CC(C)C(CN)C1CN1 +number of carbon atoms | 7.0000 | CC(C)C(CN)C1CN1 +total number of hydrogen atoms | 16.0000 | CC(C)C(CN)C1CN1 +total number of nitrogen atoms | 2.0000 | CC(C)C(CN)C1CN1 +total number of oxygen atoms | 0.0000 | CC(C)C(CN)C1CN1 +atoms count | 25.0000 | CC(C)C(CN)C1CN1 +hydrogen bond acceptors count | 2.0000 | CC(C)C(CN)C1CN1 +total number of hydrogen bond donors | 2.0000 | CC(C)C(CN)C1CN1 +first principal moments ratio | 0.0016 | CC(C)C(CN)C1CN1 +second principal moments ratio (PMI) | 0.0004 | CC(C)C(CN)C1CN1 +third principal moments ratio | 0.0007 | CC(C)C(CN)C1CN1 +asphericity of a molecule | 0.1514 | CC(C)C(CN)C1CN1 +eccentricity | 0.8262 | CC(C)C(CN)C1CN1 +first normalized principal moments ratio | 0.5633 | CC(C)C(CN)C1CN1 +second normalized principal moments ratio | 0.6379 | CC(C)C(CN)C1CN1 +RMS distance of the molecule's atoms from its center of mass | 2.1494 | CC(C)C(CN)C1CN1 +closeness to a perfect sphere | 0.4553 | CC(C)C(CN)C1CN1 +number of unique environments for carbon | 6.0000 | CC(C)C(CN)C1CN1 +unique canonical hydrogen rankings | 8.0000 | CC(C)C(CN)C1CN1 +number of unique environments for nitrogen | 2.0000 | CC(C)C(CN)C1CN1 +unique canonical oxygen rankings | 0.0000 | CC(C)C(CN)C1CN1 +unique canonical phosphorus rankings | 0.0000 | CC(C)C(CN)C1CN1 +unique canonical sulfur rankings | 0.0000 | CC(C)C(CN)C1CN1 +unique canonical fluorine rankings | 0.0000 | CC(C)C(CN)C1CN1 +unique canonical chlorine rankings | 0.0000 | CC(C)C(CN)C1CN1 +number of unique environments for bromine | 0.0000 | CC(C)C(CN)C1CN1 +number of unique environments for iodine | 0.0000 | CC(C)C(CN)C1CN1 +number of CHO2 groups | 0.0000 | CC(C)C(CN)C1CN1 +number of CO groups | 0.0000 | CC(C)C(CN)C1CN1 +number of ether groups | 0.0000 | CC(C)C(CN)C1CN1 +alkanol group count | 0.0000 | CC(C)C(CN)C1CN1 +number of HSR groups | 0.0000 | CC(C)C(CN)C1CN1 +number of halogen groups | 0.0000 | CC(C)C(CN)C1CN1 +amine group count | 2.0000 | CC(C)C(CN)C1CN1 +amide group count | 1.0000 | CC(C)C(CN)C1CN1 +ketone group count | 0.0000 | CC(C)C(CN)C1CN1 +is carboxyl group present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain carbonyl group | 0.0000 | CC(C)C(CN)C1CN1 +is ether group present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain alkanol group | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain thiol group | 0.0000 | CC(C)C(CN)C1CN1 +is halogen group present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain amine group | 1.0000 | CC(C)C(CN)C1CN1 +does the molecule contain amide group | 1.0000 | CC(C)C(CN)C1CN1 +does the molecule contain ketone group | 0.0000 | CC(C)C(CN)C1CN1 +number of cyclopropane rings | 0.0000 | CC(C)C(CN)C1CN1 +number of spiropentane rings | 0.0000 | CC(C)C(CN)C1CN1 +cyclobutane rings count | 0.0000 | CC(C)C(CN)C1CN1 +cyclopentane rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of furan rings | 0.0000 | CC(C)C(CN)C1CN1 +number of thiophene rings | 0.0000 | CC(C)C(CN)C1CN1 +pyrrole rings count | 0.0000 | CC(C)C(CN)C1CN1 +2h-pyrrole rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 3h-pyrrole rings | 0.0000 | CC(C)C(CN)C1CN1 +pyrazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 2h-imidazole rings | 0.0000 | CC(C)C(CN)C1CN1 +1,2,3-triazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +1,2,4-triazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,2-dithiole rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,3-dithiole rings | 0.0000 | CC(C)C(CN)C1CN1 +3h-1,2-oxathiole rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of isoxazole rings | 0.0000 | CC(C)C(CN)C1CN1 +number of oxazole rings | 0.0000 | CC(C)C(CN)C1CN1 +thiazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +isothiazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +1,2,3-oxadiazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +1,2,4-oxadiazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +1,2,5-oxadiazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +1,3,4-oxadiazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,2,4-dioxazole rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,3,2-dioxazole rings | 0.0000 | CC(C)C(CN)C1CN1 +1,3,4-dioxazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,3-oxathiole rings | 0.0000 | CC(C)C(CN)C1CN1 +benzene rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of cyclohexane rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 2h-pyran rings | 0.0000 | CC(C)C(CN)C1CN1 +4h-pyran rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 2h-pyran-2-one rings | 0.0000 | CC(C)C(CN)C1CN1 +4h-pyran-4-one rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,2-dioxin rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,3-dioxin rings | 0.0000 | CC(C)C(CN)C1CN1 +number of pyridine rings | 0.0000 | CC(C)C(CN)C1CN1 +number of pyridazine rings | 0.0000 | CC(C)C(CN)C1CN1 +pyrimidine rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of pyrazine rings | 0.0000 | CC(C)C(CN)C1CN1 +number of piperazine rings | 0.0000 | CC(C)C(CN)C1CN1 +1,3,5-triazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +1,2,4-triazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +1,2,3-triazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +4h-1,2-oxazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 2h-1,3-oxazine rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 6h-1,3-oxazine rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 6h-1,2-oxazine rings | 0.0000 | CC(C)C(CN)C1CN1 +1,4-oxazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 2h-1,2-oxazine rings | 0.0000 | CC(C)C(CN)C1CN1 +4h-1,4-oxazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC(C)C(CN)C1CN1 +1,2,6-oxathiazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +1,2,4-oxadiazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC(C)C(CN)C1CN1 +number of morpholine rings | 0.0000 | CC(C)C(CN)C1CN1 +azepine rings count | 0.0000 | CC(C)C(CN)C1CN1 +oxepin rings count | 0.0000 | CC(C)C(CN)C1CN1 +thiepin rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 4h-1,2-diazepine rings | 0.0000 | CC(C)C(CN)C1CN1 +number of indene rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 2h-indene rings | 0.0000 | CC(C)C(CN)C1CN1 +benzofuran rings count | 0.0000 | CC(C)C(CN)C1CN1 +isobenzofuran rings count | 0.0000 | CC(C)C(CN)C1CN1 +benzo-b-thiophene rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of benzo-c-thiophene rings | 0.0000 | CC(C)C(CN)C1CN1 +indole rings count | 0.0000 | CC(C)C(CN)C1CN1 +3h-indole rings count | 0.0000 | CC(C)C(CN)C1CN1 +1h-indole rings count | 0.0000 | CC(C)C(CN)C1CN1 +cyclopenta-b-pyridine rings count | 0.0000 | CC(C)C(CN)C1CN1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC(C)C(CN)C1CN1 +indazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +benzisoxazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +benzoxazole rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 2,1-benzisoxazole rings | 0.0000 | CC(C)C(CN)C1CN1 +number of naphthalene rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(C)C(CN)C1CN1 +number of octahydronaphthalene rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 2h-1-benzopyran rings | 0.0000 | CC(C)C(CN)C1CN1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC(C)C(CN)C1CN1 +4h-1-benzopyran-4-one rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC(C)C(CN)C1CN1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC(C)C(CN)C1CN1 +quinoline rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of isoquinoline rings | 0.0000 | CC(C)C(CN)C1CN1 +cinnoline rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of quinazoline rings | 0.0000 | CC(C)C(CN)C1CN1 +1,8-napthyhridine rings count | 0.0000 | CC(C)C(CN)C1CN1 +1,7-napththyridine rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 1,5-napththridine rings | 0.0000 | CC(C)C(CN)C1CN1 +1,6-napthyridine rings count | 0.0000 | CC(C)C(CN)C1CN1 +2h-1,3-benzoxazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +2h-1,4-benzoxazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +1h-2,3-benzoxazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC(C)C(CN)C1CN1 +2h-1,2-benzoxazine rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(C)C(CN)C1CN1 +number of anthracene rings | 0.0000 | CC(C)C(CN)C1CN1 +phenanthrene rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of phenalene rings | 0.0000 | CC(C)C(CN)C1CN1 +fluorene rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of carbazole rings | 0.0000 | CC(C)C(CN)C1CN1 +number of xanthene rings | 0.0000 | CC(C)C(CN)C1CN1 +number of acridine rings | 0.0000 | CC(C)C(CN)C1CN1 +norpinane rings count | 0.0000 | CC(C)C(CN)C1CN1 +number of 7h-purine rings | 0.0000 | CC(C)C(CN)C1CN1 +steroid-ring-system rings count | 0.0000 | CC(C)C(CN)C1CN1 +is cyclopropane ring present | 0.0000 | CC(C)C(CN)C1CN1 +is spiropentane ring present | 0.0000 | CC(C)C(CN)C1CN1 +is cyclobutane ring present | 0.0000 | CC(C)C(CN)C1CN1 +is cyclopentane ring present | 0.0000 | CC(C)C(CN)C1CN1 +is furan ring present | 0.0000 | CC(C)C(CN)C1CN1 +is thiophene ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain pyrrole rin | 0.0000 | CC(C)C(CN)C1CN1 +is 2h-pyrrole ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain pyrazole rin | 0.0000 | CC(C)C(CN)C1CN1 +is 2h-imidazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,2,3-triazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(C)C(CN)C1CN1 +is 1,3-dithiole ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 3h-1,2-oxathiole ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain isoxazole rin | 0.0000 | CC(C)C(CN)C1CN1 +is oxazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +is thiazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +is isothiazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC(C)C(CN)C1CN1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC(C)C(CN)C1CN1 +is 1,2,4-dioxazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,3,2-dioxazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,3,4-dioxazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC(C)C(CN)C1CN1 +is 1,3-oxathiole ring present | 0.0000 | CC(C)C(CN)C1CN1 +is benzene ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain cyclohexane rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 2h-pyran rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 4h-pyran rin | 0.0000 | CC(C)C(CN)C1CN1 +is 2h-pyran-2-one ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(C)C(CN)C1CN1 +is 1,2-dioxin ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,3-dioxin ring present | 0.0000 | CC(C)C(CN)C1CN1 +is pyridine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is pyridazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain pyrimidine rin | 0.0000 | CC(C)C(CN)C1CN1 +is pyrazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is piperazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,3,5-triazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,2,4-triazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,2,3-triazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 4h-1,2-oxazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 2h-1,3-oxazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 6h-1,3-oxazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 6h-1,2-oxazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,4-oxazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC(C)C(CN)C1CN1 +is 4h-1,4-oxazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,2,5-oxathiazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,2,6-oxathiazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,2,4-oxadiazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,3,5-oxadiazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain morpholine rin | 0.0000 | CC(C)C(CN)C1CN1 +is azepine ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain oxepin rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain thiepin rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain indene rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 2h-indene rin | 0.0000 | CC(C)C(CN)C1CN1 +is benzofuran ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain isobenzofuran rin | 0.0000 | CC(C)C(CN)C1CN1 +is benzo-b-thiophene ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC(C)C(CN)C1CN1 +is indole ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 3h-indole ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1h-indole ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(C)C(CN)C1CN1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain indazole rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain benzisoxazole rin | 0.0000 | CC(C)C(CN)C1CN1 +is benzoxazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC(C)C(CN)C1CN1 +is naphthalene ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC(C)C(CN)C1CN1 +is octahydronaphthalene ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 2h-1-benzopyran ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(C)C(CN)C1CN1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain quinoline rin | 0.0000 | CC(C)C(CN)C1CN1 +is isoquinoline ring present | 0.0000 | CC(C)C(CN)C1CN1 +is cinnoline ring present | 0.0000 | CC(C)C(CN)C1CN1 +is quinazoline ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,8-napthyhridine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,7-napththyridine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,5-napththridine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 1,6-napthyridine ring present | 0.0000 | CC(C)C(CN)C1CN1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC(C)C(CN)C1CN1 +is anthracene ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain phenanthrene rin | 0.0000 | CC(C)C(CN)C1CN1 +is phenalene ring present | 0.0000 | CC(C)C(CN)C1CN1 +is fluorene ring present | 0.0000 | CC(C)C(CN)C1CN1 +is carbazole ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain xanthene rin | 0.0000 | CC(C)C(CN)C1CN1 +is acridine ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain norpinane rin | 0.0000 | CC(C)C(CN)C1CN1 +is 7h-purine ring present | 0.0000 | CC(C)C(CN)C1CN1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC(C)C(CN)C1CN1 +single bonds count | 20.0000 | C#CCCC1CC1CO +double bonds count | 0.0000 | C#CCCC1CC1CO +triple bonds count | 1.0000 | C#CCCC1CC1CO +total number of quadruple bonds | 0.0000 | C#CCCC1CC1CO +total number of quintuple bonds | 0.0000 | C#CCCC1CC1CO +number of hextuple bonds | 0.0000 | C#CCCC1CC1CO +number of one and a half bonds | 0.0000 | C#CCCC1CC1CO +total number of two and a half bonds | 0.0000 | C#CCCC1CC1CO +total number of three and a half bonds | 0.0000 | C#CCCC1CC1CO +number of four and a half bonds | 0.0000 | C#CCCC1CC1CO +number of five and a half bonds | 0.0000 | C#CCCC1CC1CO +aromatic bonds count | 0.0000 | C#CCCC1CC1CO +ionic bonds count | 0.0000 | C#CCCC1CC1CO +total number of hydrogen bonds | 0.0000 | C#CCCC1CC1CO +total number of three-center bonds | 0.0000 | C#CCCC1CC1CO +total number of dative one-electron bonds | 0.0000 | C#CCCC1CC1CO +number of dative two-electron bonds | 0.0000 | C#CCCC1CC1CO +zero-order bonds count | 0.0000 | C#CCCC1CC1CO +number of bonds | 21.0000 | C#CCCC1CC1CO +total number of rotable bonds | 4.0000 | C#CCCC1CC1CO +total number of valence electrons | 50.0000 | C#CCCC1CC1CO +molecular weight | 0.0342 | C#CCCC1CC1CO +ratio of carbon atoms | 0.3810 | C#CCCC1CC1CO +hydrogen atoms ratio | 0.5714 | C#CCCC1CC1CO +ratio of nitrogen atoms | 0.0000 | C#CCCC1CC1CO +oxygen atoms ratio | 0.0476 | C#CCCC1CC1CO +carbon atoms count | 8.0000 | C#CCCC1CC1CO +hydrogen atoms count | 12.0000 | C#CCCC1CC1CO +total number of nitrogen atoms | 0.0000 | C#CCCC1CC1CO +oxygen atoms count | 1.0000 | C#CCCC1CC1CO +atoms count | 21.0000 | C#CCCC1CC1CO +hydrogen bond acceptors count | 1.0000 | C#CCCC1CC1CO +hydrogen bond donors count | 1.0000 | C#CCCC1CC1CO +first PMI | 0.0012 | C#CCCC1CC1CO +second principal moments ratio (PMI) | 0.0007 | C#CCCC1CC1CO +third principal moments ratio | 0.0008 | C#CCCC1CC1CO +the geometric deviation of a TRISO particle from a perfect sphere | 0.2932 | C#CCCC1CC1CO +eccentricity of a molecule | 0.9386 | C#CCCC1CC1CO +first NPR | 0.3451 | C#CCCC1CC1CO +second NPR | 0.8133 | C#CCCC1CC1CO +root-mean-square distance of the atoms from its center of mass | 2.3822 | C#CCCC1CC1CO +closeness to a perfect sphere | 0.3958 | C#CCCC1CC1CO +number of unique environments for carbon | 8.0000 | C#CCCC1CC1CO +number of unique environments for hydrogen | 8.0000 | C#CCCC1CC1CO +number of unique environments for nitrogen | 0.0000 | C#CCCC1CC1CO +number of unique environments for oxygen | 1.0000 | C#CCCC1CC1CO +unique canonical phosphorus rankings | 0.0000 | C#CCCC1CC1CO +number of unique environments for sulfur | 0.0000 | C#CCCC1CC1CO +number of unique environments for fluorine | 0.0000 | C#CCCC1CC1CO +unique canonical chlorine rankings | 0.0000 | C#CCCC1CC1CO +unique canonical bromine rankings | 0.0000 | C#CCCC1CC1CO +number of unique environments for iodine | 0.0000 | C#CCCC1CC1CO +carboxyl group count | 0.0000 | C#CCCC1CC1CO +number of carbonyl groups | 0.0000 | C#CCCC1CC1CO +number of C4H10O groups | 0.0000 | C#CCCC1CC1CO +alkanol group count | 1.0000 | C#CCCC1CC1CO +thiol group count | 0.0000 | C#CCCC1CC1CO +halogen group count | 0.0000 | C#CCCC1CC1CO +number of amine groups | 0.0000 | C#CCCC1CC1CO +amide group count | 0.0000 | C#CCCC1CC1CO +ketone group count | 0.0000 | C#CCCC1CC1CO +is carboxyl group present | 0.0000 | C#CCCC1CC1CO +does the molecule contain carbonyl group | 0.0000 | C#CCCC1CC1CO +is ether group present | 0.0000 | C#CCCC1CC1CO +is alkanol group present | 1.0000 | C#CCCC1CC1CO +does the molecule contain thiol group | 0.0000 | C#CCCC1CC1CO +is halogen group present | 0.0000 | C#CCCC1CC1CO +is amine group present | 0.0000 | C#CCCC1CC1CO +does the molecule contain amide group | 0.0000 | C#CCCC1CC1CO +is ketone group present | 0.0000 | C#CCCC1CC1CO +cyclopropane rings count | 1.0000 | C#CCCC1CC1CO +spiropentane rings count | 0.0000 | C#CCCC1CC1CO +number of cyclobutane rings | 0.0000 | C#CCCC1CC1CO +cyclopentane rings count | 0.0000 | C#CCCC1CC1CO +furan rings count | 0.0000 | C#CCCC1CC1CO +thiophene rings count | 0.0000 | C#CCCC1CC1CO +pyrrole rings count | 0.0000 | C#CCCC1CC1CO +number of 2h-pyrrole rings | 0.0000 | C#CCCC1CC1CO +3h-pyrrole rings count | 0.0000 | C#CCCC1CC1CO +pyrazole rings count | 0.0000 | C#CCCC1CC1CO +number of 2h-imidazole rings | 0.0000 | C#CCCC1CC1CO +1,2,3-triazole rings count | 0.0000 | C#CCCC1CC1CO +1,2,4-triazole rings count | 0.0000 | C#CCCC1CC1CO +number of 1,2-dithiole rings | 0.0000 | C#CCCC1CC1CO +1,3-dithiole rings count | 0.0000 | C#CCCC1CC1CO +number of 3h-1,2-oxathiole rings | 0.0000 | C#CCCC1CC1CO +isoxazole rings count | 0.0000 | C#CCCC1CC1CO +oxazole rings count | 0.0000 | C#CCCC1CC1CO +number of thiazole rings | 0.0000 | C#CCCC1CC1CO +number of isothiazole rings | 0.0000 | C#CCCC1CC1CO +1,2,3-oxadiazole rings count | 0.0000 | C#CCCC1CC1CO +number of 1,2,4-oxadiazole rings | 0.0000 | C#CCCC1CC1CO +1,2,5-oxadiazole rings count | 0.0000 | C#CCCC1CC1CO +number of 1,3,4-oxadiazole rings | 0.0000 | C#CCCC1CC1CO +number of 1,2,3,4-oxatriazole rings | 0.0000 | C#CCCC1CC1CO +number of 1,2,3,5-oxatriazole rings | 0.0000 | C#CCCC1CC1CO +number of 3h-1,2,3-dioxazole rings | 0.0000 | C#CCCC1CC1CO +1,2,4-dioxazole rings count | 0.0000 | C#CCCC1CC1CO +number of 1,3,2-dioxazole rings | 0.0000 | C#CCCC1CC1CO +1,3,4-dioxazole rings count | 0.0000 | C#CCCC1CC1CO +5h-1,2,5-oxathiazole rings count | 0.0000 | C#CCCC1CC1CO +number of 1,3-oxathiole rings | 0.0000 | C#CCCC1CC1CO +number of benzene rings | 0.0000 | C#CCCC1CC1CO +number of cyclohexane rings | 0.0000 | C#CCCC1CC1CO +2h-pyran rings count | 0.0000 | C#CCCC1CC1CO +4h-pyran rings count | 0.0000 | C#CCCC1CC1CO +number of 2h-pyran-2-one rings | 0.0000 | C#CCCC1CC1CO +4h-pyran-4-one rings count | 0.0000 | C#CCCC1CC1CO +1,2-dioxin rings count | 0.0000 | C#CCCC1CC1CO +number of 1,3-dioxin rings | 0.0000 | C#CCCC1CC1CO +pyridine rings count | 0.0000 | C#CCCC1CC1CO +number of pyridazine rings | 0.0000 | C#CCCC1CC1CO +pyrimidine rings count | 0.0000 | C#CCCC1CC1CO +number of pyrazine rings | 0.0000 | C#CCCC1CC1CO +number of piperazine rings | 0.0000 | C#CCCC1CC1CO +number of 1,3,5-triazine rings | 0.0000 | C#CCCC1CC1CO +1,2,4-triazine rings count | 0.0000 | C#CCCC1CC1CO +number of 1,2,3-triazine rings | 0.0000 | C#CCCC1CC1CO +number of 4h-1,2-oxazine rings | 0.0000 | C#CCCC1CC1CO +number of 2h-1,3-oxazine rings | 0.0000 | C#CCCC1CC1CO +number of 6h-1,3-oxazine rings | 0.0000 | C#CCCC1CC1CO +6h-1,2-oxazine rings count | 0.0000 | C#CCCC1CC1CO +number of 1,4-oxazine rings | 0.0000 | C#CCCC1CC1CO +number of 2h-1,2-oxazine rings | 0.0000 | C#CCCC1CC1CO +4h-1,4-oxazine rings count | 0.0000 | C#CCCC1CC1CO +1,2,5-oxathiazine rings count | 0.0000 | C#CCCC1CC1CO +number of 1,2,6-oxathiazine rings | 0.0000 | C#CCCC1CC1CO +number of 1,2,4-oxadiazine rings | 0.0000 | C#CCCC1CC1CO +1,3,5-oxadiazine rings count | 0.0000 | C#CCCC1CC1CO +number of morpholine rings | 0.0000 | C#CCCC1CC1CO +azepine rings count | 0.0000 | C#CCCC1CC1CO +number of oxepin rings | 0.0000 | C#CCCC1CC1CO +thiepin rings count | 0.0000 | C#CCCC1CC1CO +number of 4h-1,2-diazepine rings | 0.0000 | C#CCCC1CC1CO +number of indene rings | 0.0000 | C#CCCC1CC1CO +number of 2h-indene rings | 0.0000 | C#CCCC1CC1CO +number of benzofuran rings | 0.0000 | C#CCCC1CC1CO +isobenzofuran rings count | 0.0000 | C#CCCC1CC1CO +benzo-b-thiophene rings count | 0.0000 | C#CCCC1CC1CO +benzo-c-thiophene rings count | 0.0000 | C#CCCC1CC1CO +number of indole rings | 0.0000 | C#CCCC1CC1CO +number of 3h-indole rings | 0.0000 | C#CCCC1CC1CO +number of 1h-indole rings | 0.0000 | C#CCCC1CC1CO +cyclopenta-b-pyridine rings count | 0.0000 | C#CCCC1CC1CO +pyrano-3,4-b--pyrrole rings count | 0.0000 | C#CCCC1CC1CO +number of indazole rings | 0.0000 | C#CCCC1CC1CO +number of benzisoxazole rings | 0.0000 | C#CCCC1CC1CO +benzoxazole rings count | 0.0000 | C#CCCC1CC1CO +number of 2,1-benzisoxazole rings | 0.0000 | C#CCCC1CC1CO +naphthalene rings count | 0.0000 | C#CCCC1CC1CO +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | C#CCCC1CC1CO +octahydronaphthalene rings count | 0.0000 | C#CCCC1CC1CO +number of 2h-1-benzopyran rings | 0.0000 | C#CCCC1CC1CO +2h-1-benzopyran-2-one rings count | 0.0000 | C#CCCC1CC1CO +number of 4h-1-benzopyran-4-one rings | 0.0000 | C#CCCC1CC1CO +number of 1h-2-benzopyran-1-one rings | 0.0000 | C#CCCC1CC1CO +number of 3h-2-benzopyran-1-one rings | 0.0000 | C#CCCC1CC1CO +quinoline rings count | 0.0000 | C#CCCC1CC1CO +isoquinoline rings count | 0.0000 | C#CCCC1CC1CO +number of cinnoline rings | 0.0000 | C#CCCC1CC1CO +quinazoline rings count | 0.0000 | C#CCCC1CC1CO +number of 1,8-napthyhridine rings | 0.0000 | C#CCCC1CC1CO +number of 1,7-napththyridine rings | 0.0000 | C#CCCC1CC1CO +1,5-napththridine rings count | 0.0000 | C#CCCC1CC1CO +number of 1,6-napthyridine rings | 0.0000 | C#CCCC1CC1CO +number of 2h-1,3-benzoxazine rings | 0.0000 | C#CCCC1CC1CO +number of 2h-1,4-benzoxazine rings | 0.0000 | C#CCCC1CC1CO +1h-2,3-benzoxazine rings count | 0.0000 | C#CCCC1CC1CO +4h-3,1-benzoxazine rings count | 0.0000 | C#CCCC1CC1CO +2h-1,2-benzoxazine rings count | 0.0000 | C#CCCC1CC1CO +number of 4h-1,3-benzoxazine rings | 0.0000 | C#CCCC1CC1CO +number of anthracene rings | 0.0000 | C#CCCC1CC1CO +number of phenanthrene rings | 0.0000 | C#CCCC1CC1CO +number of phenalene rings | 0.0000 | C#CCCC1CC1CO +fluorene rings count | 0.0000 | C#CCCC1CC1CO +number of carbazole rings | 0.0000 | C#CCCC1CC1CO +number of xanthene rings | 0.0000 | C#CCCC1CC1CO +acridine rings count | 0.0000 | C#CCCC1CC1CO +norpinane rings count | 0.0000 | C#CCCC1CC1CO +7h-purine rings count | 0.0000 | C#CCCC1CC1CO +steroid-ring-system rings count | 0.0000 | C#CCCC1CC1CO +does the molecule contain cyclopropane rin | 1.0000 | C#CCCC1CC1CO +does the molecule contain spiropentane rin | 0.0000 | C#CCCC1CC1CO +is cyclobutane ring present | 0.0000 | C#CCCC1CC1CO +is cyclopentane ring present | 0.0000 | C#CCCC1CC1CO +is furan ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain thiophene rin | 0.0000 | C#CCCC1CC1CO +is pyrrole ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 2h-pyrrole rin | 0.0000 | C#CCCC1CC1CO +is 3h-pyrrole ring present | 0.0000 | C#CCCC1CC1CO +is pyrazole ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 2h-imidazole rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,2,3-triazole rin | 0.0000 | C#CCCC1CC1CO +is 1,2,4-triazole ring present | 0.0000 | C#CCCC1CC1CO +is 1,2-dithiole ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,3-dithiole rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C#CCCC1CC1CO +is isoxazole ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain oxazole rin | 0.0000 | C#CCCC1CC1CO +is thiazole ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain isothiazole rin | 0.0000 | C#CCCC1CC1CO +is 1,2,3-oxadiazole ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C#CCCC1CC1CO +is 1,2,3,5-oxatriazole ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C#CCCC1CC1CO +is 1,2,4-dioxazole ring present | 0.0000 | C#CCCC1CC1CO +is 1,3,2-dioxazole ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,3-oxathiole rin | 0.0000 | C#CCCC1CC1CO +is benzene ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain cyclohexane rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 2h-pyran rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 4h-pyran rin | 0.0000 | C#CCCC1CC1CO +is 2h-pyran-2-one ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 4h-pyran-4-one rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,2-dioxin rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,3-dioxin rin | 0.0000 | C#CCCC1CC1CO +is pyridine ring present | 0.0000 | C#CCCC1CC1CO +is pyridazine ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain pyrimidine rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain pyrazine rin | 0.0000 | C#CCCC1CC1CO +is piperazine ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,3,5-triazine rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,2,4-triazine rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,2,3-triazine rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | C#CCCC1CC1CO +is 6h-1,3-oxazine ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,4-oxazine rin | 0.0000 | C#CCCC1CC1CO +is 2h-1,2-oxazine ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | C#CCCC1CC1CO +is 1,2,4-oxadiazine ring present | 0.0000 | C#CCCC1CC1CO +is 1,3,5-oxadiazine ring present | 0.0000 | C#CCCC1CC1CO +is morpholine ring present | 0.0000 | C#CCCC1CC1CO +is azepine ring present | 0.0000 | C#CCCC1CC1CO +is oxepin ring present | 0.0000 | C#CCCC1CC1CO +is thiepin ring present | 0.0000 | C#CCCC1CC1CO +is 4h-1,2-diazepine ring present | 0.0000 | C#CCCC1CC1CO +is indene ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 2h-indene rin | 0.0000 | C#CCCC1CC1CO +is benzofuran ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain isobenzofuran rin | 0.0000 | C#CCCC1CC1CO +is benzo-b-thiophene ring present | 0.0000 | C#CCCC1CC1CO +is benzo-c-thiophene ring present | 0.0000 | C#CCCC1CC1CO +is indole ring present | 0.0000 | C#CCCC1CC1CO +is 3h-indole ring present | 0.0000 | C#CCCC1CC1CO +is 1h-indole ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | C#CCCC1CC1CO +is indazole ring present | 0.0000 | C#CCCC1CC1CO +is benzisoxazole ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain benzoxazole rin | 0.0000 | C#CCCC1CC1CO +is 2,1-benzisoxazole ring present | 0.0000 | C#CCCC1CC1CO +is naphthalene ring present | 0.0000 | C#CCCC1CC1CO +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | C#CCCC1CC1CO +is octahydronaphthalene ring present | 0.0000 | C#CCCC1CC1CO +is 2h-1-benzopyran ring present | 0.0000 | C#CCCC1CC1CO +is 2h-1-benzopyran-2-one ring present | 0.0000 | C#CCCC1CC1CO +is 4h-1-benzopyran-4-one ring present | 0.0000 | C#CCCC1CC1CO +is 1h-2-benzopyran-1-one ring present | 0.0000 | C#CCCC1CC1CO +is 3h-2-benzopyran-1-one ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain quinoline rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain isoquinoline rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain cinnoline rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain quinazoline rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,8-napthyhridine rin | 0.0000 | C#CCCC1CC1CO +is 1,7-napththyridine ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1,5-napththridine rin | 0.0000 | C#CCCC1CC1CO +is 1,6-napthyridine ring present | 0.0000 | C#CCCC1CC1CO +is 2h-1,3-benzoxazine ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | C#CCCC1CC1CO +is 4h-3,1-benzoxazine ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | C#CCCC1CC1CO +is 4h-1,3-benzoxazine ring present | 0.0000 | C#CCCC1CC1CO +is anthracene ring present | 0.0000 | C#CCCC1CC1CO +is phenanthrene ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain phenalene rin | 0.0000 | C#CCCC1CC1CO +does the molecule contain fluorene rin | 0.0000 | C#CCCC1CC1CO +is carbazole ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain xanthene rin | 0.0000 | C#CCCC1CC1CO +is acridine ring present | 0.0000 | C#CCCC1CC1CO +is norpinane ring present | 0.0000 | C#CCCC1CC1CO +does the molecule contain 7h-purine rin | 0.0000 | C#CCCC1CC1CO +is steroid-ring-system ring present | 0.0000 | C#CCCC1CC1CO +single bonds count | 164.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +double bonds count | 1.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +triple bonds count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +total number of quadruple bonds | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +total number of quintuple bonds | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +hextuple bonds count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +total number of one and a half bonds | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of two and a half bonds | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +total number of three and a half bonds | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +four and a half bonds count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +five and a half bonds count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of aromatic bonds | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +ionic bonds count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +hydrogen bonds count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +three-center bonds count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of dative one-electron bonds | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +dative two-electron bonds count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +zero-order bonds count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +bonds count | 165.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +total number of rotable bonds | 30.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +valence electrons count | 424.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +molecular mass | 0.3056 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +carbon atoms ratio | 0.3269 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +hydrogen atoms ratio | 0.5256 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +ratio of nitrogen atoms | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +oxygen atoms ratio | 0.1474 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +total number of carbon atoms | 51.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of hydrogen atoms | 82.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +total number of nitrogen atoms | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +total number of oxygen atoms | 23.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of atoms | 156.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of hydrogen bond acceptors | 23.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +total number of hydrogen bond donors | 13.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +first PMI | 0.0628 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +2nd principal moments ratio | 0.0913 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +third principal moments ratio | 0.0953 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +asphericity of a molecule | 0.6426 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +eccentricity of a molecule | 0.9883 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +first NPR | 0.1524 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +2nd normalized principal moments ratio | 0.9494 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +radius of gyration of a molecule | 8.7504 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +closeness to a perfect sphere | 0.1679 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of unique environments for carbon | 51.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +unique canonical hydrogen rankings | 59.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +unique canonical nitrogen rankings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +unique canonical oxygen rankings | 23.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of unique environments for phosphorus | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +unique canonical sulfur rankings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of unique environments for fluorine | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +unique canonical chlorine rankings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of unique environments for bromine | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +unique canonical iodine rankings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of CHO2 groups | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of CO groups | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of C4H10O groups | 10.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +alkanol group count | 13.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +thiol group count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of halogen groups | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of amine groups | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +amide group count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +ketone group count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is carboxyl group present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is carbonyl group present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is ether group present | 1.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain alkanol group | 1.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain thiol group | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain halogen group | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain amine group | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain amide group | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain ketone group | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +cyclopropane rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of spiropentane rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +cyclobutane rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +cyclopentane rings count | 1.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of furan rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +thiophene rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of pyrrole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 2h-pyrrole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 3h-pyrrole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +pyrazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 2h-imidazole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,2,3-triazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,2,4-triazole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,2-dithiole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,3-dithiole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +3h-1,2-oxathiole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of isoxazole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +oxazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +thiazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of isothiazole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,2,3-oxadiazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,2,4-oxadiazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,2,5-oxadiazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,3,4-oxadiazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,2,3,4-oxatriazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,2,3,5-oxatriazole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 3h-1,2,3-dioxazole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,2,4-dioxazole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,3,2-dioxazole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,3,4-dioxazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,3-oxathiole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of benzene rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of cyclohexane rings | 2.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +2h-pyran rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 4h-pyran rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 2h-pyran-2-one rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 4h-pyran-4-one rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,2-dioxin rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,3-dioxin rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of pyridine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of pyridazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +pyrimidine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +pyrazine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +piperazine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,3,5-triazine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,2,4-triazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,2,3-triazine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 4h-1,2-oxazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +2h-1,3-oxazine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 6h-1,3-oxazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 6h-1,2-oxazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,4-oxazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 2h-1,2-oxazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +4h-1,4-oxazine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,2,5-oxathiazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,2,6-oxathiazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,2,4-oxadiazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,3,5-oxadiazine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +morpholine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +azepine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +oxepin rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +thiepin rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +4h-1,2-diazepine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of indene rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +2h-indene rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +benzofuran rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of isobenzofuran rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of benzo-b-thiophene rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of benzo-c-thiophene rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +indole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +3h-indole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1h-indole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of cyclopenta-b-pyridine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +indazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of benzisoxazole rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +benzoxazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +2,1-benzisoxazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +naphthalene rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +octahydronaphthalene rings count | 1.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 2h-1-benzopyran rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 2h-1-benzopyran-2-one rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 4h-1-benzopyran-4-one rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1h-2-benzopyran-1-one rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 3h-2-benzopyran-1-one rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of quinoline rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of isoquinoline rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of cinnoline rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of quinazoline rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,8-napthyhridine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +1,7-napththyridine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,5-napththridine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1,6-napthyridine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +2h-1,3-benzoxazine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 2h-1,4-benzoxazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 1h-2,3-benzoxazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +4h-3,1-benzoxazine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 2h-1,2-benzoxazine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +4h-1,3-benzoxazine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of anthracene rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of phenanthrene rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of phenalene rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +fluorene rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +carbazole rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of xanthene rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +acridine rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of norpinane rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +number of 7h-purine rings | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +steroid-ring-system rings count | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain cyclopropane rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain spiropentane rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is cyclobutane ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is cyclopentane ring present | 1.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is furan ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain thiophene rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is pyrrole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 2h-pyrrole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 3h-pyrrole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is pyrazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 2h-imidazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,2,3-triazole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,2,4-triazole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,2-dithiole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,3-dithiole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is isoxazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain oxazole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain thiazole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is isothiazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,2,3-oxadiazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,2,4-oxadiazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,2,5-oxadiazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,2,3,4-oxatriazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,2,3,5-oxatriazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,2,4-dioxazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,3-oxathiole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is benzene ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is cyclohexane ring present | 1.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 2h-pyran ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 4h-pyran rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 4h-pyran-4-one ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,2-dioxin rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,3-dioxin ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is pyridine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain pyridazine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is pyrimidine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain pyrazine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is piperazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,3,5-triazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,2,4-triazine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,2,3-triazine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 4h-1,2-oxazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 6h-1,3-oxazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 6h-1,2-oxazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,4-oxazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 4h-1,4-oxazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,2,6-oxathiazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,2,4-oxadiazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain morpholine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is azepine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain oxepin rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain thiepin rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 4h-1,2-diazepine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is indene ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 2h-indene ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain benzofuran rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is isobenzofuran ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain benzo-b-thiophene rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain benzo-c-thiophene rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is indole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 3h-indole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1h-indole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is indazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain benzisoxazole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is benzoxazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain naphthalene rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is octahydronaphthalene ring present | 1.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 2h-1-benzopyran ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 2h-1-benzopyran-2-one ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1h-2-benzopyran-1-one ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is quinoline ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is isoquinoline ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain cinnoline rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain quinazoline rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,7-napththyridine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1,5-napththridine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 1,6-napthyridine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 1h-2,3-benzoxazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 4h-3,1-benzoxazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 2h-1,2-benzoxazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is 4h-1,3-benzoxazine ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is anthracene ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain phenanthrene rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain phenalene rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is fluorene ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +is carbazole ring present | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain xanthene rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain acridine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain norpinane rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain 7h-purine rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +does the molecule contain steroid-ring-system rin | 0.0000 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +total number of single bonds | 40.0000 | CCCCCCCCCCCCC +number of double bonds | 0.0000 | CCCCCCCCCCCCC +triple bonds count | 0.0000 | CCCCCCCCCCCCC +quadruple bonds count | 0.0000 | CCCCCCCCCCCCC +total number of quintuple bonds | 0.0000 | CCCCCCCCCCCCC +total number of hextuple bonds | 0.0000 | CCCCCCCCCCCCC +one and a half bonds count | 0.0000 | CCCCCCCCCCCCC +number of two and a half bonds | 0.0000 | CCCCCCCCCCCCC +number of three and a half bonds | 0.0000 | CCCCCCCCCCCCC +total number of four and a half bonds | 0.0000 | CCCCCCCCCCCCC +number of five and a half bonds | 0.0000 | CCCCCCCCCCCCC +aromatic bonds count | 0.0000 | CCCCCCCCCCCCC +total number of ionic bonds | 0.0000 | CCCCCCCCCCCCC +number of hydrogen bonds | 0.0000 | CCCCCCCCCCCCC +three-center bonds count | 0.0000 | CCCCCCCCCCCCC +dative one-electron bonds count | 0.0000 | CCCCCCCCCCCCC +total number of dative two-electron bonds | 0.0000 | CCCCCCCCCCCCC +number of zero-order bonds | 0.0000 | CCCCCCCCCCCCC +total number of bonds | 40.0000 | CCCCCCCCCCCCC +total number of rotable bonds | 12.0000 | CCCCCCCCCCCCC +total number of valence electrons | 80.0000 | CCCCCCCCCCCCC +molecular mass | 0.0516 | CCCCCCCCCCCCC +ratio of carbon atoms | 0.3171 | CCCCCCCCCCCCC +ratio of hydrogen atoms | 0.6829 | CCCCCCCCCCCCC +nitrogen atoms ratio | 0.0000 | CCCCCCCCCCCCC +percent of oxygen atoms | 0.0000 | CCCCCCCCCCCCC +number of carbon atoms | 13.0000 | CCCCCCCCCCCCC +hydrogen atoms count | 28.0000 | CCCCCCCCCCCCC +nitrogen atoms count | 0.0000 | CCCCCCCCCCCCC +number of oxygen atoms | 0.0000 | CCCCCCCCCCCCC +atoms count | 41.0000 | CCCCCCCCCCCCC +total number of hydrogen bond acceptors | 0.0000 | CCCCCCCCCCCCC +total number of hydrogen bond donors | 0.0000 | CCCCCCCCCCCCC +first PMI | 0.0009 | CCCCCCCCCCCCC +2nd principal moments ratio | 0.0043 | CCCCCCCCCCCCC +2nd principal moments ratio (PMI) | 0.0043 | CCCCCCCCCCCCC +the geometric deviation of a TRISO particle from a perfect sphere | 0.8612 | CCCCCCCCCCCCC +eccentricity | 0.9988 | CCCCCCCCCCCCC +first NPR | 0.0490 | CCCCCCCCCCCCC +2nd normalized principal moments ratio | 0.9946 | CCCCCCCCCCCCC +root-mean-square distance of the atoms from its center of mass | 4.3918 | CCCCCCCCCCCCC +spherocity index of a molecule | 0.1184 | CCCCCCCCCCCCC +unique canonical carbon rankings | 7.0000 | CCCCCCCCCCCCC +number of unique environments for hydrogen | 7.0000 | CCCCCCCCCCCCC +unique canonical nitrogen rankings | 0.0000 | CCCCCCCCCCCCC +number of unique environments for oxygen | 0.0000 | CCCCCCCCCCCCC +number of unique environments for phosphorus | 0.0000 | CCCCCCCCCCCCC +number of unique environments for sulfur | 0.0000 | CCCCCCCCCCCCC +number of unique environments for fluorine | 0.0000 | CCCCCCCCCCCCC +unique canonical chlorine rankings | 0.0000 | CCCCCCCCCCCCC +number of unique environments for bromine | 0.0000 | CCCCCCCCCCCCC +unique canonical iodine rankings | 0.0000 | CCCCCCCCCCCCC +carboxyl group count | 0.0000 | CCCCCCCCCCCCC +carbonyl group count | 0.0000 | CCCCCCCCCCCCC +number of ether groups | 0.0000 | CCCCCCCCCCCCC +alkanol group count | 0.0000 | CCCCCCCCCCCCC +number of HSR groups | 0.0000 | CCCCCCCCCCCCC +number of halogen groups | 0.0000 | CCCCCCCCCCCCC +amine group count | 0.0000 | CCCCCCCCCCCCC +number of amide groups | 0.0000 | CCCCCCCCCCCCC +ketone group count | 0.0000 | CCCCCCCCCCCCC +is carboxyl group present | 0.0000 | CCCCCCCCCCCCC +is carbonyl group present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain ether group | 0.0000 | CCCCCCCCCCCCC +is alkanol group present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain thiol group | 0.0000 | CCCCCCCCCCCCC +does the molecule contain halogen group | 0.0000 | CCCCCCCCCCCCC +is amine group present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain amide group | 0.0000 | CCCCCCCCCCCCC +is ketone group present | 0.0000 | CCCCCCCCCCCCC +cyclopropane rings count | 0.0000 | CCCCCCCCCCCCC +spiropentane rings count | 0.0000 | CCCCCCCCCCCCC +cyclobutane rings count | 0.0000 | CCCCCCCCCCCCC +number of cyclopentane rings | 0.0000 | CCCCCCCCCCCCC +number of furan rings | 0.0000 | CCCCCCCCCCCCC +number of thiophene rings | 0.0000 | CCCCCCCCCCCCC +pyrrole rings count | 0.0000 | CCCCCCCCCCCCC +number of 2h-pyrrole rings | 0.0000 | CCCCCCCCCCCCC +number of 3h-pyrrole rings | 0.0000 | CCCCCCCCCCCCC +number of pyrazole rings | 0.0000 | CCCCCCCCCCCCC +2h-imidazole rings count | 0.0000 | CCCCCCCCCCCCC +1,2,3-triazole rings count | 0.0000 | CCCCCCCCCCCCC +1,2,4-triazole rings count | 0.0000 | CCCCCCCCCCCCC +1,2-dithiole rings count | 0.0000 | CCCCCCCCCCCCC +1,3-dithiole rings count | 0.0000 | CCCCCCCCCCCCC +3h-1,2-oxathiole rings count | 0.0000 | CCCCCCCCCCCCC +isoxazole rings count | 0.0000 | CCCCCCCCCCCCC +number of oxazole rings | 0.0000 | CCCCCCCCCCCCC +number of thiazole rings | 0.0000 | CCCCCCCCCCCCC +isothiazole rings count | 0.0000 | CCCCCCCCCCCCC +1,2,3-oxadiazole rings count | 0.0000 | CCCCCCCCCCCCC +number of 1,2,4-oxadiazole rings | 0.0000 | CCCCCCCCCCCCC +number of 1,2,5-oxadiazole rings | 0.0000 | CCCCCCCCCCCCC +number of 1,3,4-oxadiazole rings | 0.0000 | CCCCCCCCCCCCC +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCCCCCCCCCCCC +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCCCCCCCCCCCC +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCCCCCCCCCCCC +1,2,4-dioxazole rings count | 0.0000 | CCCCCCCCCCCCC +number of 1,3,2-dioxazole rings | 0.0000 | CCCCCCCCCCCCC +number of 1,3,4-dioxazole rings | 0.0000 | CCCCCCCCCCCCC +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCCCCCCCCCCCC +1,3-oxathiole rings count | 0.0000 | CCCCCCCCCCCCC +number of benzene rings | 0.0000 | CCCCCCCCCCCCC +number of cyclohexane rings | 0.0000 | CCCCCCCCCCCCC +2h-pyran rings count | 0.0000 | CCCCCCCCCCCCC +number of 4h-pyran rings | 0.0000 | CCCCCCCCCCCCC +2h-pyran-2-one rings count | 0.0000 | CCCCCCCCCCCCC +4h-pyran-4-one rings count | 0.0000 | CCCCCCCCCCCCC +number of 1,2-dioxin rings | 0.0000 | CCCCCCCCCCCCC +number of 1,3-dioxin rings | 0.0000 | CCCCCCCCCCCCC +number of pyridine rings | 0.0000 | CCCCCCCCCCCCC +pyridazine rings count | 0.0000 | CCCCCCCCCCCCC +number of pyrimidine rings | 0.0000 | CCCCCCCCCCCCC +number of pyrazine rings | 0.0000 | CCCCCCCCCCCCC +piperazine rings count | 0.0000 | CCCCCCCCCCCCC +1,3,5-triazine rings count | 0.0000 | CCCCCCCCCCCCC +number of 1,2,4-triazine rings | 0.0000 | CCCCCCCCCCCCC +1,2,3-triazine rings count | 0.0000 | CCCCCCCCCCCCC +4h-1,2-oxazine rings count | 0.0000 | CCCCCCCCCCCCC +number of 2h-1,3-oxazine rings | 0.0000 | CCCCCCCCCCCCC +6h-1,3-oxazine rings count | 0.0000 | CCCCCCCCCCCCC +number of 6h-1,2-oxazine rings | 0.0000 | CCCCCCCCCCCCC +number of 1,4-oxazine rings | 0.0000 | CCCCCCCCCCCCC +number of 2h-1,2-oxazine rings | 0.0000 | CCCCCCCCCCCCC +number of 4h-1,4-oxazine rings | 0.0000 | CCCCCCCCCCCCC +number of 1,2,5-oxathiazine rings | 0.0000 | CCCCCCCCCCCCC +number of 1,2,6-oxathiazine rings | 0.0000 | CCCCCCCCCCCCC +number of 1,2,4-oxadiazine rings | 0.0000 | CCCCCCCCCCCCC +1,3,5-oxadiazine rings count | 0.0000 | CCCCCCCCCCCCC +number of morpholine rings | 0.0000 | CCCCCCCCCCCCC +azepine rings count | 0.0000 | CCCCCCCCCCCCC +number of oxepin rings | 0.0000 | CCCCCCCCCCCCC +thiepin rings count | 0.0000 | CCCCCCCCCCCCC +number of 4h-1,2-diazepine rings | 0.0000 | CCCCCCCCCCCCC +indene rings count | 0.0000 | CCCCCCCCCCCCC +number of 2h-indene rings | 0.0000 | CCCCCCCCCCCCC +number of benzofuran rings | 0.0000 | CCCCCCCCCCCCC +number of isobenzofuran rings | 0.0000 | CCCCCCCCCCCCC +benzo-b-thiophene rings count | 0.0000 | CCCCCCCCCCCCC +benzo-c-thiophene rings count | 0.0000 | CCCCCCCCCCCCC +indole rings count | 0.0000 | CCCCCCCCCCCCC +number of 3h-indole rings | 0.0000 | CCCCCCCCCCCCC +1h-indole rings count | 0.0000 | CCCCCCCCCCCCC +number of cyclopenta-b-pyridine rings | 0.0000 | CCCCCCCCCCCCC +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCCCCCCCCCCCC +indazole rings count | 0.0000 | CCCCCCCCCCCCC +number of benzisoxazole rings | 0.0000 | CCCCCCCCCCCCC +benzoxazole rings count | 0.0000 | CCCCCCCCCCCCC +number of 2,1-benzisoxazole rings | 0.0000 | CCCCCCCCCCCCC +number of naphthalene rings | 0.0000 | CCCCCCCCCCCCC +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCCCCCCCCCCCC +number of octahydronaphthalene rings | 0.0000 | CCCCCCCCCCCCC +2h-1-benzopyran rings count | 0.0000 | CCCCCCCCCCCCC +2h-1-benzopyran-2-one rings count | 0.0000 | CCCCCCCCCCCCC +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCCCCCCCCCCCC +1h-2-benzopyran-1-one rings count | 0.0000 | CCCCCCCCCCCCC +3h-2-benzopyran-1-one rings count | 0.0000 | CCCCCCCCCCCCC +quinoline rings count | 0.0000 | CCCCCCCCCCCCC +isoquinoline rings count | 0.0000 | CCCCCCCCCCCCC +number of cinnoline rings | 0.0000 | CCCCCCCCCCCCC +quinazoline rings count | 0.0000 | CCCCCCCCCCCCC +1,8-napthyhridine rings count | 0.0000 | CCCCCCCCCCCCC +1,7-napththyridine rings count | 0.0000 | CCCCCCCCCCCCC +1,5-napththridine rings count | 0.0000 | CCCCCCCCCCCCC +1,6-napthyridine rings count | 0.0000 | CCCCCCCCCCCCC +2h-1,3-benzoxazine rings count | 0.0000 | CCCCCCCCCCCCC +2h-1,4-benzoxazine rings count | 0.0000 | CCCCCCCCCCCCC +number of 1h-2,3-benzoxazine rings | 0.0000 | CCCCCCCCCCCCC +number of 4h-3,1-benzoxazine rings | 0.0000 | CCCCCCCCCCCCC +number of 2h-1,2-benzoxazine rings | 0.0000 | CCCCCCCCCCCCC +4h-1,3-benzoxazine rings count | 0.0000 | CCCCCCCCCCCCC +number of anthracene rings | 0.0000 | CCCCCCCCCCCCC +number of phenanthrene rings | 0.0000 | CCCCCCCCCCCCC +number of phenalene rings | 0.0000 | CCCCCCCCCCCCC +number of fluorene rings | 0.0000 | CCCCCCCCCCCCC +carbazole rings count | 0.0000 | CCCCCCCCCCCCC +xanthene rings count | 0.0000 | CCCCCCCCCCCCC +number of acridine rings | 0.0000 | CCCCCCCCCCCCC +number of norpinane rings | 0.0000 | CCCCCCCCCCCCC +7h-purine rings count | 0.0000 | CCCCCCCCCCCCC +steroid-ring-system rings count | 0.0000 | CCCCCCCCCCCCC +is cyclopropane ring present | 0.0000 | CCCCCCCCCCCCC +is spiropentane ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain cyclobutane rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain cyclopentane rin | 0.0000 | CCCCCCCCCCCCC +is furan ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain thiophene rin | 0.0000 | CCCCCCCCCCCCC +is pyrrole ring present | 0.0000 | CCCCCCCCCCCCC +is 2h-pyrrole ring present | 0.0000 | CCCCCCCCCCCCC +is 3h-pyrrole ring present | 0.0000 | CCCCCCCCCCCCC +is pyrazole ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 2h-imidazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2-dithiole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,3-dithiole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain isoxazole rin | 0.0000 | CCCCCCCCCCCCC +is oxazole ring present | 0.0000 | CCCCCCCCCCCCC +is thiazole ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain isothiazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCCCCCCCCCCCC +is 1,2,5-oxadiazole ring present | 0.0000 | CCCCCCCCCCCCC +is 1,3,4-oxadiazole ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCCCCCCCCCCCC +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain benzene rin | 0.0000 | CCCCCCCCCCCCC +is cyclohexane ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 2h-pyran rin | 0.0000 | CCCCCCCCCCCCC +is 4h-pyran ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCCCCCCCCCCCC +is 4h-pyran-4-one ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2-dioxin rin | 0.0000 | CCCCCCCCCCCCC +is 1,3-dioxin ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain pyridine rin | 0.0000 | CCCCCCCCCCCCC +is pyridazine ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain pyrimidine rin | 0.0000 | CCCCCCCCCCCCC +is pyrazine ring present | 0.0000 | CCCCCCCCCCCCC +is piperazine ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCCCCCCCCCCCC +is 1,2,3-triazine ring present | 0.0000 | CCCCCCCCCCCCC +is 4h-1,2-oxazine ring present | 0.0000 | CCCCCCCCCCCCC +is 2h-1,3-oxazine ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCCCCCCCCCCCC +is 1,4-oxazine ring present | 0.0000 | CCCCCCCCCCCCC +is 2h-1,2-oxazine ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain morpholine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain azepine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain oxepin rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain thiepin rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain indene rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 2h-indene rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain benzofuran rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain isobenzofuran rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCCCCCCCCCCCC +is indole ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 3h-indole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1h-indole rin | 0.0000 | CCCCCCCCCCCCC +is cyclopenta-b-pyridine ring present | 0.0000 | CCCCCCCCCCCCC +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain indazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain benzisoxazole rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain benzoxazole rin | 0.0000 | CCCCCCCCCCCCC +is 2,1-benzisoxazole ring present | 0.0000 | CCCCCCCCCCCCC +is naphthalene ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCCCCCCCCCCCC +is octahydronaphthalene ring present | 0.0000 | CCCCCCCCCCCCC +is 2h-1-benzopyran ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCCCCCCCCCCCC +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCCCCCCCCCCCC +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain quinoline rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain isoquinoline rin | 0.0000 | CCCCCCCCCCCCC +is cinnoline ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain quinazoline rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCCCCCCCCCCCC +is 1,5-napththridine ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCCCCCCCCCCC +is 2h-1,3-benzoxazine ring present | 0.0000 | CCCCCCCCCCCCC +is 2h-1,4-benzoxazine ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCCCCCCCCCCCC +is 4h-3,1-benzoxazine ring present | 0.0000 | CCCCCCCCCCCCC +is 2h-1,2-benzoxazine ring present | 0.0000 | CCCCCCCCCCCCC +is 4h-1,3-benzoxazine ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain anthracene rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain phenanthrene rin | 0.0000 | CCCCCCCCCCCCC +is phenalene ring present | 0.0000 | CCCCCCCCCCCCC +is fluorene ring present | 0.0000 | CCCCCCCCCCCCC +is carbazole ring present | 0.0000 | CCCCCCCCCCCCC +is xanthene ring present | 0.0000 | CCCCCCCCCCCCC +is acridine ring present | 0.0000 | CCCCCCCCCCCCC +is norpinane ring present | 0.0000 | CCCCCCCCCCCCC +does the molecule contain 7h-purine rin | 0.0000 | CCCCCCCCCCCCC +does the molecule contain steroid-ring-system rin | 0.0000 | CCCCCCCCCCCCC +total number of single bonds | 32.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +total number of double bonds | 2.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of triple bonds | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of quadruple bonds | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of quintuple bonds | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of hextuple bonds | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of one and a half bonds | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +two and a half bonds count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +three and a half bonds count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +four and a half bonds count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +five and a half bonds count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +total number of aromatic bonds | 17.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +total number of ionic bonds | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +total number of hydrogen bonds | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of three-center bonds | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of dative one-electron bonds | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +dative two-electron bonds count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +zero-order bonds count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of bonds | 51.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +rotable bonds count | 5.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of valence electrons | 142.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +molecular mass | 0.1071 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +carbon atoms ratio | 0.4167 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +hydrogen atoms ratio | 0.4167 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +nitrogen atoms ratio | 0.1250 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +percent of oxygen atoms | 0.0417 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of carbon atoms | 20.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of hydrogen atoms | 20.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of nitrogen atoms | 6.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +oxygen atoms count | 2.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +atoms count | 48.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of hydrogen bond acceptors | 6.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +total number of hydrogen bond donors | 1.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +first PMI | 0.0041 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +second principal moments ratio (PMI) | 0.0138 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +2nd principal moments ratio (PMI) | 0.0144 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +the deviation of a surface or object from a perfect sphere | 0.8124 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +eccentricity | 0.9978 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1st normalized principal moments ratio | 0.0658 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +second NPR | 0.9466 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +root-mean-square distance of the atoms from its center of mass | 5.5991 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +spherocity index | 0.0450 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +unique canonical carbon rankings | 18.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of unique environments for hydrogen | 13.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of unique environments for nitrogen | 6.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +unique canonical oxygen rankings | 2.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of unique environments for phosphorus | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +unique canonical sulfur rankings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +unique canonical fluorine rankings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +unique canonical chlorine rankings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of unique environments for bromine | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of unique environments for iodine | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of CHO2 groups | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of CO groups | 2.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +ether group count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +alkanol group count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of thiol groups | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +halogen group count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of amine groups | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of amide groups | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +ketone group count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain carboxyl group | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain carbonyl group | 1.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain ether group | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is alkanol group present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain thiol group | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is halogen group present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain amine group | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain amide group | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain ketone group | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of cyclopropane rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of spiropentane rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of cyclobutane rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of cyclopentane rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of furan rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of thiophene rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of pyrrole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 2h-pyrrole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +3h-pyrrole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +pyrazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +2h-imidazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,2,3-triazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,2,4-triazole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,2-dithiole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,3-dithiole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +isoxazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +oxazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of thiazole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +isothiazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,2,5-oxadiazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,2,4-dioxazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,3,4-dioxazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,3-oxathiole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of benzene rings | 1.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of cyclohexane rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 2h-pyran rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 4h-pyran rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,2-dioxin rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,3-dioxin rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of pyridine rings | 1.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of pyridazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of pyrimidine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +pyrazine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +piperazine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,3,5-triazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,2,4-triazine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,2,3-triazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +6h-1,2-oxazine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,4-oxazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +4h-1,4-oxazine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of morpholine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +azepine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +oxepin rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of thiepin rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +4h-1,2-diazepine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +indene rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 2h-indene rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of benzofuran rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +isobenzofuran rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +benzo-b-thiophene rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of benzo-c-thiophene rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +indole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +3h-indole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1h-indole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +indazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of benzisoxazole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +benzoxazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +2,1-benzisoxazole rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +naphthalene rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +octahydronaphthalene rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +2h-1-benzopyran rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +quinoline rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of isoquinoline rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of cinnoline rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +quinazoline rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,7-napththyridine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,5-napththridine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1,6-napthyridine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +anthracene rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +phenanthrene rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of phenalene rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of fluorene rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of carbazole rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +xanthene rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +number of acridine rings | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +norpinane rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +7h-purine rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +steroid-ring-system rings count | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain spiropentane rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is cyclopentane ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is furan ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is thiophene ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is pyrrole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 2h-pyrrole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is pyrazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,2,3-triazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain isoxazole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is oxazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain thiazole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain isothiazole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain benzene rin | 1.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 2h-pyran ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 4h-pyran ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,2-dioxin ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,3-dioxin ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is pyridine ring present | 1.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is pyridazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is pyrimidine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is pyrazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain piperazine rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,3,5-triazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is morpholine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is azepine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain oxepin rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is thiepin ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain indene rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 2h-indene ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain benzofuran rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is isobenzofuran ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is benzo-b-thiophene ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is benzo-c-thiophene ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain indole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain indazole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is benzisoxazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is benzoxazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is naphthalene ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain quinoline rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is isoquinoline ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain cinnoline rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain quinazoline rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,7-napththyridine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1,5-napththridine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain anthracene rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain phenalene rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain fluorene rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain carbazole rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is xanthene ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is acridine ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +is norpinane ring present | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1 +single bonds count | 31.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of double bonds | 4.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +total number of triple bonds | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +quadruple bonds count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +quintuple bonds count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +hextuple bonds count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +total number of one and a half bonds | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +total number of two and a half bonds | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of three and a half bonds | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of four and a half bonds | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of five and a half bonds | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +aromatic bonds count | 18.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +ionic bonds count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +hydrogen bonds count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +total number of three-center bonds | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of dative one-electron bonds | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +dative two-electron bonds count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +total number of zero-order bonds | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of bonds | 53.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +total number of rotable bonds | 6.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +total number of valence electrons | 160.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +molecular weight | 0.1227 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +percent of carbon atoms | 0.4800 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +ratio of hydrogen atoms | 0.3600 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +ratio of nitrogen atoms | 0.0400 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +oxygen atoms ratio | 0.1200 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +carbon atoms count | 24.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +total number of hydrogen atoms | 18.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +nitrogen atoms count | 2.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +oxygen atoms count | 6.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +total number of atoms | 50.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +total number of hydrogen bond acceptors | 6.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +hydrogen bond donors count | 3.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +first principal moments ratio | 0.0134 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +second PMI | 0.0099 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +third principal moments ratio | 0.0124 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.4335 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +eccentricity of a molecule | 0.9686 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +first normalized principal moments ratio | 0.2487 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +second NPR | 0.7926 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +RMS distance of the molecule's atoms from its center of mass | 4.8967 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +closeness to a perfect sphere | 0.0930 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +unique canonical carbon rankings | 22.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +unique canonical hydrogen rankings | 15.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of unique environments for nitrogen | 2.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of unique environments for oxygen | 6.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of unique environments for phosphorus | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +unique canonical sulfur rankings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +unique canonical fluorine rankings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of unique environments for chlorine | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of unique environments for bromine | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of unique environments for iodine | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of CHO2 groups | 1.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +carbonyl group count | 3.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of ether groups | 2.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of alkanol groups | 1.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +thiol group count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +halogen group count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of amine groups | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of amide groups | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of ketone groups | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain carboxyl group | 1.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is carbonyl group present | 1.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is ether group present | 1.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is alkanol group present | 1.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain thiol group | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain halogen group | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain amine group | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain amide group | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain ketone group | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +cyclopropane rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +spiropentane rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of cyclobutane rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +cyclopentane rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +furan rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +thiophene rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +pyrrole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 2h-pyrrole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +3h-pyrrole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of pyrazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 2h-imidazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,2,3-triazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,2,4-triazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,2-dithiole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,3-dithiole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of isoxazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +oxazole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +thiazole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of isothiazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,2,4-dioxazole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,3-oxathiole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of benzene rings | 3.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of cyclohexane rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +2h-pyran rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 4h-pyran rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,2-dioxin rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,3-dioxin rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of pyridine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of pyridazine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +pyrimidine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +pyrazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of piperazine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,3,5-triazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,2,4-triazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,2,3-triazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +2h-1,3-oxazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +6h-1,3-oxazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,4-oxazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +2h-1,2-oxazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of morpholine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +azepine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of oxepin rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of thiepin rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +4h-1,2-diazepine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of indene rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +2h-indene rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of benzofuran rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +isobenzofuran rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +benzo-b-thiophene rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of benzo-c-thiophene rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +indole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 3h-indole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1h-indole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +indazole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +benzisoxazole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +benzoxazole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of naphthalene rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of octahydronaphthalene rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +2h-1-benzopyran rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of quinoline rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of isoquinoline rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +cinnoline rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of quinazoline rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +1,8-napthyhridine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,7-napththyridine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,5-napththridine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1,6-napthyridine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +anthracene rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of phenanthrene rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of phenalene rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of fluorene rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +carbazole rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of xanthene rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +number of acridine rings | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +norpinane rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +7h-purine rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +steroid-ring-system rings count | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain spiropentane rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is cyclopentane ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain furan rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain thiophene rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain pyrrole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is pyrazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 2h-imidazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,2,4-triazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,3-dithiole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain isoxazole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is oxazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is thiazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is isothiazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,3-oxathiole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain benzene rin | 1.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 2h-pyran ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 4h-pyran ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,2-dioxin ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,3-dioxin ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain pyridine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is pyridazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is pyrimidine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is pyrazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain piperazine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,2,4-triazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,2,3-triazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,4-oxazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain morpholine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is azepine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is oxepin ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain thiepin rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain indene rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is benzofuran ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is indole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1h-indole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is indazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain benzisoxazole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is benzoxazole ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain naphthalene rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain quinoline rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is isoquinoline ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is cinnoline ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is quinazoline ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,5-napththridine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 1,6-napthyridine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is anthracene ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is phenalene ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is fluorene ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain carbazole rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain xanthene rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain acridine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +is norpinane ring present | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 +total number of single bonds | 17.0000 | CC(CO)CCC#N +number of double bonds | 0.0000 | CC(CO)CCC#N +number of triple bonds | 1.0000 | CC(CO)CCC#N +quadruple bonds count | 0.0000 | CC(CO)CCC#N +quintuple bonds count | 0.0000 | CC(CO)CCC#N +number of hextuple bonds | 0.0000 | CC(CO)CCC#N +total number of one and a half bonds | 0.0000 | CC(CO)CCC#N +total number of two and a half bonds | 0.0000 | CC(CO)CCC#N +number of three and a half bonds | 0.0000 | CC(CO)CCC#N +number of four and a half bonds | 0.0000 | CC(CO)CCC#N +number of five and a half bonds | 0.0000 | CC(CO)CCC#N +aromatic bonds count | 0.0000 | CC(CO)CCC#N +total number of ionic bonds | 0.0000 | CC(CO)CCC#N +hydrogen bonds count | 0.0000 | CC(CO)CCC#N +total number of three-center bonds | 0.0000 | CC(CO)CCC#N +dative one-electron bonds count | 0.0000 | CC(CO)CCC#N +dative two-electron bonds count | 0.0000 | CC(CO)CCC#N +number of zero-order bonds | 0.0000 | CC(CO)CCC#N +bonds count | 18.0000 | CC(CO)CCC#N +number of rotable bonds | 5.0000 | CC(CO)CCC#N +total number of valence electrons | 46.0000 | CC(CO)CCC#N +molecular weight | 0.0310 | CC(CO)CCC#N +ratio of carbon atoms | 0.3158 | CC(CO)CCC#N +ratio of hydrogen atoms | 0.5789 | CC(CO)CCC#N +percent of nitrogen atoms | 0.0526 | CC(CO)CCC#N +percent of oxygen atoms | 0.0526 | CC(CO)CCC#N +number of carbon atoms | 6.0000 | CC(CO)CCC#N +total number of hydrogen atoms | 11.0000 | CC(CO)CCC#N +number of nitrogen atoms | 1.0000 | CC(CO)CCC#N +total number of oxygen atoms | 1.0000 | CC(CO)CCC#N +total number of atoms | 19.0000 | CC(CO)CCC#N +hydrogen bond acceptors count | 2.0000 | CC(CO)CCC#N +number of hydrogen bond donors | 1.0000 | CC(CO)CCC#N +1st principal moments ratio | 0.0009 | CC(CO)CCC#N +second PMI | 0.0005 | CC(CO)CCC#N +third PMI | 0.0006 | CC(CO)CCC#N +the geometric deviation of a TRISO particle from a perfect sphere | 0.4701 | CC(CO)CCC#N +eccentricity of a molecule | 0.9374 | CC(CO)CCC#N +first NPR | 0.3481 | CC(CO)CCC#N +2nd normalized principal moments ratio | 0.9044 | CC(CO)CCC#N +radius of gyration of a molecule | 2.1671 | CC(CO)CCC#N +closeness to a perfect sphere | 0.5023 | CC(CO)CCC#N +number of unique environments for carbon | 6.0000 | CC(CO)CCC#N +number of unique environments for hydrogen | 6.0000 | CC(CO)CCC#N +unique canonical nitrogen rankings | 1.0000 | CC(CO)CCC#N +number of unique environments for oxygen | 1.0000 | CC(CO)CCC#N +unique canonical phosphorus rankings | 0.0000 | CC(CO)CCC#N +unique canonical sulfur rankings | 0.0000 | CC(CO)CCC#N +number of unique environments for fluorine | 0.0000 | CC(CO)CCC#N +number of unique environments for chlorine | 0.0000 | CC(CO)CCC#N +number of unique environments for bromine | 0.0000 | CC(CO)CCC#N +number of unique environments for iodine | 0.0000 | CC(CO)CCC#N +number of CHO2 groups | 0.0000 | CC(CO)CCC#N +number of CO groups | 0.0000 | CC(CO)CCC#N +ether group count | 0.0000 | CC(CO)CCC#N +alkanol group count | 1.0000 | CC(CO)CCC#N +number of HSR groups | 0.0000 | CC(CO)CCC#N +halogen group count | 0.0000 | CC(CO)CCC#N +number of amine groups | 0.0000 | CC(CO)CCC#N +number of amide groups | 0.0000 | CC(CO)CCC#N +number of ketone groups | 0.0000 | CC(CO)CCC#N +does the molecule contain carboxyl group | 0.0000 | CC(CO)CCC#N +is carbonyl group present | 0.0000 | CC(CO)CCC#N +is ether group present | 0.0000 | CC(CO)CCC#N +does the molecule contain alkanol group | 1.0000 | CC(CO)CCC#N +is thiol group present | 0.0000 | CC(CO)CCC#N +is halogen group present | 0.0000 | CC(CO)CCC#N +does the molecule contain amine group | 0.0000 | CC(CO)CCC#N +does the molecule contain amide group | 0.0000 | CC(CO)CCC#N +does the molecule contain ketone group | 0.0000 | CC(CO)CCC#N +number of cyclopropane rings | 0.0000 | CC(CO)CCC#N +number of spiropentane rings | 0.0000 | CC(CO)CCC#N +number of cyclobutane rings | 0.0000 | CC(CO)CCC#N +cyclopentane rings count | 0.0000 | CC(CO)CCC#N +furan rings count | 0.0000 | CC(CO)CCC#N +thiophene rings count | 0.0000 | CC(CO)CCC#N +number of pyrrole rings | 0.0000 | CC(CO)CCC#N +number of 2h-pyrrole rings | 0.0000 | CC(CO)CCC#N +number of 3h-pyrrole rings | 0.0000 | CC(CO)CCC#N +pyrazole rings count | 0.0000 | CC(CO)CCC#N +number of 2h-imidazole rings | 0.0000 | CC(CO)CCC#N +1,2,3-triazole rings count | 0.0000 | CC(CO)CCC#N +number of 1,2,4-triazole rings | 0.0000 | CC(CO)CCC#N +number of 1,2-dithiole rings | 0.0000 | CC(CO)CCC#N +number of 1,3-dithiole rings | 0.0000 | CC(CO)CCC#N +3h-1,2-oxathiole rings count | 0.0000 | CC(CO)CCC#N +isoxazole rings count | 0.0000 | CC(CO)CCC#N +oxazole rings count | 0.0000 | CC(CO)CCC#N +number of thiazole rings | 0.0000 | CC(CO)CCC#N +number of isothiazole rings | 0.0000 | CC(CO)CCC#N +1,2,3-oxadiazole rings count | 0.0000 | CC(CO)CCC#N +1,2,4-oxadiazole rings count | 0.0000 | CC(CO)CCC#N +1,2,5-oxadiazole rings count | 0.0000 | CC(CO)CCC#N +1,3,4-oxadiazole rings count | 0.0000 | CC(CO)CCC#N +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC(CO)CCC#N +1,2,3,5-oxatriazole rings count | 0.0000 | CC(CO)CCC#N +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC(CO)CCC#N +number of 1,2,4-dioxazole rings | 0.0000 | CC(CO)CCC#N +1,3,2-dioxazole rings count | 0.0000 | CC(CO)CCC#N +number of 1,3,4-dioxazole rings | 0.0000 | CC(CO)CCC#N +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(CO)CCC#N +1,3-oxathiole rings count | 0.0000 | CC(CO)CCC#N +number of benzene rings | 0.0000 | CC(CO)CCC#N +cyclohexane rings count | 0.0000 | CC(CO)CCC#N +number of 2h-pyran rings | 0.0000 | CC(CO)CCC#N +number of 4h-pyran rings | 0.0000 | CC(CO)CCC#N +2h-pyran-2-one rings count | 0.0000 | CC(CO)CCC#N +4h-pyran-4-one rings count | 0.0000 | CC(CO)CCC#N +number of 1,2-dioxin rings | 0.0000 | CC(CO)CCC#N +1,3-dioxin rings count | 0.0000 | CC(CO)CCC#N +pyridine rings count | 0.0000 | CC(CO)CCC#N +number of pyridazine rings | 0.0000 | CC(CO)CCC#N +pyrimidine rings count | 0.0000 | CC(CO)CCC#N +pyrazine rings count | 0.0000 | CC(CO)CCC#N +number of piperazine rings | 0.0000 | CC(CO)CCC#N +number of 1,3,5-triazine rings | 0.0000 | CC(CO)CCC#N +1,2,4-triazine rings count | 0.0000 | CC(CO)CCC#N +1,2,3-triazine rings count | 0.0000 | CC(CO)CCC#N +number of 4h-1,2-oxazine rings | 0.0000 | CC(CO)CCC#N +2h-1,3-oxazine rings count | 0.0000 | CC(CO)CCC#N +6h-1,3-oxazine rings count | 0.0000 | CC(CO)CCC#N +number of 6h-1,2-oxazine rings | 0.0000 | CC(CO)CCC#N +number of 1,4-oxazine rings | 0.0000 | CC(CO)CCC#N +2h-1,2-oxazine rings count | 0.0000 | CC(CO)CCC#N +4h-1,4-oxazine rings count | 0.0000 | CC(CO)CCC#N +number of 1,2,5-oxathiazine rings | 0.0000 | CC(CO)CCC#N +number of 1,2,6-oxathiazine rings | 0.0000 | CC(CO)CCC#N +number of 1,2,4-oxadiazine rings | 0.0000 | CC(CO)CCC#N +1,3,5-oxadiazine rings count | 0.0000 | CC(CO)CCC#N +number of morpholine rings | 0.0000 | CC(CO)CCC#N +number of azepine rings | 0.0000 | CC(CO)CCC#N +number of oxepin rings | 0.0000 | CC(CO)CCC#N +number of thiepin rings | 0.0000 | CC(CO)CCC#N +4h-1,2-diazepine rings count | 0.0000 | CC(CO)CCC#N +indene rings count | 0.0000 | CC(CO)CCC#N +2h-indene rings count | 0.0000 | CC(CO)CCC#N +benzofuran rings count | 0.0000 | CC(CO)CCC#N +number of isobenzofuran rings | 0.0000 | CC(CO)CCC#N +number of benzo-b-thiophene rings | 0.0000 | CC(CO)CCC#N +number of benzo-c-thiophene rings | 0.0000 | CC(CO)CCC#N +indole rings count | 0.0000 | CC(CO)CCC#N +3h-indole rings count | 0.0000 | CC(CO)CCC#N +number of 1h-indole rings | 0.0000 | CC(CO)CCC#N +number of cyclopenta-b-pyridine rings | 0.0000 | CC(CO)CCC#N +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(CO)CCC#N +indazole rings count | 0.0000 | CC(CO)CCC#N +benzisoxazole rings count | 0.0000 | CC(CO)CCC#N +benzoxazole rings count | 0.0000 | CC(CO)CCC#N +number of 2,1-benzisoxazole rings | 0.0000 | CC(CO)CCC#N +number of naphthalene rings | 0.0000 | CC(CO)CCC#N +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC(CO)CCC#N +number of octahydronaphthalene rings | 0.0000 | CC(CO)CCC#N +number of 2h-1-benzopyran rings | 0.0000 | CC(CO)CCC#N +2h-1-benzopyran-2-one rings count | 0.0000 | CC(CO)CCC#N +4h-1-benzopyran-4-one rings count | 0.0000 | CC(CO)CCC#N +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC(CO)CCC#N +3h-2-benzopyran-1-one rings count | 0.0000 | CC(CO)CCC#N +number of quinoline rings | 0.0000 | CC(CO)CCC#N +isoquinoline rings count | 0.0000 | CC(CO)CCC#N +cinnoline rings count | 0.0000 | CC(CO)CCC#N +number of quinazoline rings | 0.0000 | CC(CO)CCC#N +number of 1,8-napthyhridine rings | 0.0000 | CC(CO)CCC#N +number of 1,7-napththyridine rings | 0.0000 | CC(CO)CCC#N +1,5-napththridine rings count | 0.0000 | CC(CO)CCC#N +number of 1,6-napthyridine rings | 0.0000 | CC(CO)CCC#N +number of 2h-1,3-benzoxazine rings | 0.0000 | CC(CO)CCC#N +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(CO)CCC#N +1h-2,3-benzoxazine rings count | 0.0000 | CC(CO)CCC#N +4h-3,1-benzoxazine rings count | 0.0000 | CC(CO)CCC#N +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(CO)CCC#N +number of 4h-1,3-benzoxazine rings | 0.0000 | CC(CO)CCC#N +anthracene rings count | 0.0000 | CC(CO)CCC#N +number of phenanthrene rings | 0.0000 | CC(CO)CCC#N +phenalene rings count | 0.0000 | CC(CO)CCC#N +number of fluorene rings | 0.0000 | CC(CO)CCC#N +carbazole rings count | 0.0000 | CC(CO)CCC#N +number of xanthene rings | 0.0000 | CC(CO)CCC#N +acridine rings count | 0.0000 | CC(CO)CCC#N +number of norpinane rings | 0.0000 | CC(CO)CCC#N +number of 7h-purine rings | 0.0000 | CC(CO)CCC#N +steroid-ring-system rings count | 0.0000 | CC(CO)CCC#N +does the molecule contain cyclopropane rin | 0.0000 | CC(CO)CCC#N +is spiropentane ring present | 0.0000 | CC(CO)CCC#N +is cyclobutane ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain cyclopentane rin | 0.0000 | CC(CO)CCC#N +is furan ring present | 0.0000 | CC(CO)CCC#N +is thiophene ring present | 0.0000 | CC(CO)CCC#N +is pyrrole ring present | 0.0000 | CC(CO)CCC#N +is 2h-pyrrole ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(CO)CCC#N +is pyrazole ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 2h-imidazole rin | 0.0000 | CC(CO)CCC#N +is 1,2,3-triazole ring present | 0.0000 | CC(CO)CCC#N +is 1,2,4-triazole ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(CO)CCC#N +is 3h-1,2-oxathiole ring present | 0.0000 | CC(CO)CCC#N +is isoxazole ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain oxazole rin | 0.0000 | CC(CO)CCC#N +is thiazole ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain isothiazole rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(CO)CCC#N +is 1,2,5-oxadiazole ring present | 0.0000 | CC(CO)CCC#N +is 1,3,4-oxadiazole ring present | 0.0000 | CC(CO)CCC#N +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC(CO)CCC#N +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC(CO)CCC#N +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC(CO)CCC#N +is benzene ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain cyclohexane rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 2h-pyran rin | 0.0000 | CC(CO)CCC#N +is 4h-pyran ring present | 0.0000 | CC(CO)CCC#N +is 2h-pyran-2-one ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,2-dioxin rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,3-dioxin rin | 0.0000 | CC(CO)CCC#N +is pyridine ring present | 0.0000 | CC(CO)CCC#N +is pyridazine ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain pyrimidine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain pyrazine rin | 0.0000 | CC(CO)CCC#N +is piperazine ring present | 0.0000 | CC(CO)CCC#N +is 1,3,5-triazine ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(CO)CCC#N +is 2h-1,3-oxazine ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,4-oxazine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC(CO)CCC#N +is 1,2,6-oxathiazine ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(CO)CCC#N +is morpholine ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain azepine rin | 0.0000 | CC(CO)CCC#N +is oxepin ring present | 0.0000 | CC(CO)CCC#N +is thiepin ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain indene rin | 0.0000 | CC(CO)CCC#N +is 2h-indene ring present | 0.0000 | CC(CO)CCC#N +is benzofuran ring present | 0.0000 | CC(CO)CCC#N +is isobenzofuran ring present | 0.0000 | CC(CO)CCC#N +is benzo-b-thiophene ring present | 0.0000 | CC(CO)CCC#N +is benzo-c-thiophene ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain indole rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 3h-indole rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1h-indole rin | 0.0000 | CC(CO)CCC#N +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC(CO)CCC#N +does the molecule contain indazole rin | 0.0000 | CC(CO)CCC#N +is benzisoxazole ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain benzoxazole rin | 0.0000 | CC(CO)CCC#N +is 2,1-benzisoxazole ring present | 0.0000 | CC(CO)CCC#N +is naphthalene ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(CO)CCC#N +is octahydronaphthalene ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC(CO)CCC#N +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain quinoline rin | 0.0000 | CC(CO)CCC#N +is isoquinoline ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain cinnoline rin | 0.0000 | CC(CO)CCC#N +is quinazoline ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC(CO)CCC#N +is 1,7-napththyridine ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,5-napththridine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(CO)CCC#N +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(CO)CCC#N +is 1h-2,3-benzoxazine ring present | 0.0000 | CC(CO)CCC#N +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(CO)CCC#N +is 2h-1,2-benzoxazine ring present | 0.0000 | CC(CO)CCC#N +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(CO)CCC#N +is anthracene ring present | 0.0000 | CC(CO)CCC#N +is phenanthrene ring present | 0.0000 | CC(CO)CCC#N +is phenalene ring present | 0.0000 | CC(CO)CCC#N +is fluorene ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain carbazole rin | 0.0000 | CC(CO)CCC#N +is xanthene ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain acridine rin | 0.0000 | CC(CO)CCC#N +does the molecule contain norpinane rin | 0.0000 | CC(CO)CCC#N +is 7h-purine ring present | 0.0000 | CC(CO)CCC#N +does the molecule contain steroid-ring-system rin | 0.0000 | CC(CO)CCC#N +number of single bonds | 18.0000 | CN(CCO)C(=O)CO +double bonds count | 1.0000 | CN(CCO)C(=O)CO +number of triple bonds | 0.0000 | CN(CCO)C(=O)CO +number of quadruple bonds | 0.0000 | CN(CCO)C(=O)CO +total number of quintuple bonds | 0.0000 | CN(CCO)C(=O)CO +hextuple bonds count | 0.0000 | CN(CCO)C(=O)CO +one and a half bonds count | 0.0000 | CN(CCO)C(=O)CO +two and a half bonds count | 0.0000 | CN(CCO)C(=O)CO +three and a half bonds count | 0.0000 | CN(CCO)C(=O)CO +four and a half bonds count | 0.0000 | CN(CCO)C(=O)CO +total number of five and a half bonds | 0.0000 | CN(CCO)C(=O)CO +aromatic bonds count | 0.0000 | CN(CCO)C(=O)CO +number of ionic bonds | 0.0000 | CN(CCO)C(=O)CO +total number of hydrogen bonds | 0.0000 | CN(CCO)C(=O)CO +three-center bonds count | 0.0000 | CN(CCO)C(=O)CO +total number of dative one-electron bonds | 0.0000 | CN(CCO)C(=O)CO +total number of dative two-electron bonds | 0.0000 | CN(CCO)C(=O)CO +zero-order bonds count | 0.0000 | CN(CCO)C(=O)CO +bonds count | 19.0000 | CN(CCO)C(=O)CO +number of rotable bonds | 6.0000 | CN(CCO)C(=O)CO +total number of valence electrons | 54.0000 | CN(CCO)C(=O)CO +molecular mass | 0.0368 | CN(CCO)C(=O)CO +ratio of carbon atoms | 0.2500 | CN(CCO)C(=O)CO +percent of hydrogen atoms | 0.5500 | CN(CCO)C(=O)CO +percent of nitrogen atoms | 0.0500 | CN(CCO)C(=O)CO +oxygen atoms ratio | 0.1500 | CN(CCO)C(=O)CO +carbon atoms count | 5.0000 | CN(CCO)C(=O)CO +hydrogen atoms count | 11.0000 | CN(CCO)C(=O)CO +total number of nitrogen atoms | 1.0000 | CN(CCO)C(=O)CO +oxygen atoms count | 3.0000 | CN(CCO)C(=O)CO +number of atoms | 20.0000 | CN(CCO)C(=O)CO +number of hydrogen bond acceptors | 3.0000 | CN(CCO)C(=O)CO +number of hydrogen bond donors | 2.0000 | CN(CCO)C(=O)CO +first PMI | 0.0012 | CN(CCO)C(=O)CO +second PMI | 0.0006 | CN(CCO)C(=O)CO +2nd principal moments ratio (PMI) | 0.0009 | CN(CCO)C(=O)CO +asphericity of a molecule | 0.3546 | CN(CCO)C(=O)CO +eccentricity | 0.9437 | CN(CCO)C(=O)CO +1st normalized principal moments ratio | 0.3309 | CN(CCO)C(=O)CO +second normalized principal moments ratio | 0.7443 | CN(CCO)C(=O)CO +radius of gyration of a molecule | 2.3259 | CN(CCO)C(=O)CO +spherocity index of a molecule | 0.2763 | CN(CCO)C(=O)CO +unique canonical carbon rankings | 5.0000 | CN(CCO)C(=O)CO +unique canonical hydrogen rankings | 6.0000 | CN(CCO)C(=O)CO +number of unique environments for nitrogen | 1.0000 | CN(CCO)C(=O)CO +number of unique environments for oxygen | 3.0000 | CN(CCO)C(=O)CO +unique canonical phosphorus rankings | 0.0000 | CN(CCO)C(=O)CO +unique canonical sulfur rankings | 0.0000 | CN(CCO)C(=O)CO +unique canonical fluorine rankings | 0.0000 | CN(CCO)C(=O)CO +unique canonical chlorine rankings | 0.0000 | CN(CCO)C(=O)CO +unique canonical bromine rankings | 0.0000 | CN(CCO)C(=O)CO +number of unique environments for iodine | 0.0000 | CN(CCO)C(=O)CO +carboxyl group count | 0.0000 | CN(CCO)C(=O)CO +carbonyl group count | 1.0000 | CN(CCO)C(=O)CO +number of ether groups | 0.0000 | CN(CCO)C(=O)CO +alkanol group count | 2.0000 | CN(CCO)C(=O)CO +number of HSR groups | 0.0000 | CN(CCO)C(=O)CO +halogen group count | 0.0000 | CN(CCO)C(=O)CO +number of amine groups | 0.0000 | CN(CCO)C(=O)CO +number of amide groups | 0.0000 | CN(CCO)C(=O)CO +number of ketone groups | 0.0000 | CN(CCO)C(=O)CO +is carboxyl group present | 0.0000 | CN(CCO)C(=O)CO +is carbonyl group present | 1.0000 | CN(CCO)C(=O)CO +does the molecule contain ether group | 0.0000 | CN(CCO)C(=O)CO +is alkanol group present | 1.0000 | CN(CCO)C(=O)CO +is thiol group present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain halogen group | 0.0000 | CN(CCO)C(=O)CO +is amine group present | 0.0000 | CN(CCO)C(=O)CO +is amide group present | 0.0000 | CN(CCO)C(=O)CO +is ketone group present | 0.0000 | CN(CCO)C(=O)CO +number of cyclopropane rings | 0.0000 | CN(CCO)C(=O)CO +spiropentane rings count | 0.0000 | CN(CCO)C(=O)CO +number of cyclobutane rings | 0.0000 | CN(CCO)C(=O)CO +number of cyclopentane rings | 0.0000 | CN(CCO)C(=O)CO +furan rings count | 0.0000 | CN(CCO)C(=O)CO +thiophene rings count | 0.0000 | CN(CCO)C(=O)CO +pyrrole rings count | 0.0000 | CN(CCO)C(=O)CO +2h-pyrrole rings count | 0.0000 | CN(CCO)C(=O)CO +3h-pyrrole rings count | 0.0000 | CN(CCO)C(=O)CO +number of pyrazole rings | 0.0000 | CN(CCO)C(=O)CO +number of 2h-imidazole rings | 0.0000 | CN(CCO)C(=O)CO +1,2,3-triazole rings count | 0.0000 | CN(CCO)C(=O)CO +1,2,4-triazole rings count | 0.0000 | CN(CCO)C(=O)CO +number of 1,2-dithiole rings | 0.0000 | CN(CCO)C(=O)CO +number of 1,3-dithiole rings | 0.0000 | CN(CCO)C(=O)CO +3h-1,2-oxathiole rings count | 0.0000 | CN(CCO)C(=O)CO +number of isoxazole rings | 0.0000 | CN(CCO)C(=O)CO +number of oxazole rings | 0.0000 | CN(CCO)C(=O)CO +number of thiazole rings | 0.0000 | CN(CCO)C(=O)CO +number of isothiazole rings | 0.0000 | CN(CCO)C(=O)CO +number of 1,2,3-oxadiazole rings | 0.0000 | CN(CCO)C(=O)CO +1,2,4-oxadiazole rings count | 0.0000 | CN(CCO)C(=O)CO +number of 1,2,5-oxadiazole rings | 0.0000 | CN(CCO)C(=O)CO +1,3,4-oxadiazole rings count | 0.0000 | CN(CCO)C(=O)CO +1,2,3,4-oxatriazole rings count | 0.0000 | CN(CCO)C(=O)CO +1,2,3,5-oxatriazole rings count | 0.0000 | CN(CCO)C(=O)CO +3h-1,2,3-dioxazole rings count | 0.0000 | CN(CCO)C(=O)CO +number of 1,2,4-dioxazole rings | 0.0000 | CN(CCO)C(=O)CO +number of 1,3,2-dioxazole rings | 0.0000 | CN(CCO)C(=O)CO +number of 1,3,4-dioxazole rings | 0.0000 | CN(CCO)C(=O)CO +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CN(CCO)C(=O)CO +1,3-oxathiole rings count | 0.0000 | CN(CCO)C(=O)CO +number of benzene rings | 0.0000 | CN(CCO)C(=O)CO +number of cyclohexane rings | 0.0000 | CN(CCO)C(=O)CO +2h-pyran rings count | 0.0000 | CN(CCO)C(=O)CO +4h-pyran rings count | 0.0000 | CN(CCO)C(=O)CO +number of 2h-pyran-2-one rings | 0.0000 | CN(CCO)C(=O)CO +number of 4h-pyran-4-one rings | 0.0000 | CN(CCO)C(=O)CO +number of 1,2-dioxin rings | 0.0000 | CN(CCO)C(=O)CO +number of 1,3-dioxin rings | 0.0000 | CN(CCO)C(=O)CO +number of pyridine rings | 0.0000 | CN(CCO)C(=O)CO +pyridazine rings count | 0.0000 | CN(CCO)C(=O)CO +number of pyrimidine rings | 0.0000 | CN(CCO)C(=O)CO +pyrazine rings count | 0.0000 | CN(CCO)C(=O)CO +number of piperazine rings | 0.0000 | CN(CCO)C(=O)CO +1,3,5-triazine rings count | 0.0000 | CN(CCO)C(=O)CO +1,2,4-triazine rings count | 0.0000 | CN(CCO)C(=O)CO +number of 1,2,3-triazine rings | 0.0000 | CN(CCO)C(=O)CO +4h-1,2-oxazine rings count | 0.0000 | CN(CCO)C(=O)CO +number of 2h-1,3-oxazine rings | 0.0000 | CN(CCO)C(=O)CO +number of 6h-1,3-oxazine rings | 0.0000 | CN(CCO)C(=O)CO +6h-1,2-oxazine rings count | 0.0000 | CN(CCO)C(=O)CO +number of 1,4-oxazine rings | 0.0000 | CN(CCO)C(=O)CO +2h-1,2-oxazine rings count | 0.0000 | CN(CCO)C(=O)CO +4h-1,4-oxazine rings count | 0.0000 | CN(CCO)C(=O)CO +number of 1,2,5-oxathiazine rings | 0.0000 | CN(CCO)C(=O)CO +number of 1,2,6-oxathiazine rings | 0.0000 | CN(CCO)C(=O)CO +number of 1,2,4-oxadiazine rings | 0.0000 | CN(CCO)C(=O)CO +1,3,5-oxadiazine rings count | 0.0000 | CN(CCO)C(=O)CO +number of morpholine rings | 0.0000 | CN(CCO)C(=O)CO +azepine rings count | 0.0000 | CN(CCO)C(=O)CO +number of oxepin rings | 0.0000 | CN(CCO)C(=O)CO +number of thiepin rings | 0.0000 | CN(CCO)C(=O)CO +4h-1,2-diazepine rings count | 0.0000 | CN(CCO)C(=O)CO +number of indene rings | 0.0000 | CN(CCO)C(=O)CO +2h-indene rings count | 0.0000 | CN(CCO)C(=O)CO +benzofuran rings count | 0.0000 | CN(CCO)C(=O)CO +isobenzofuran rings count | 0.0000 | CN(CCO)C(=O)CO +number of benzo-b-thiophene rings | 0.0000 | CN(CCO)C(=O)CO +benzo-c-thiophene rings count | 0.0000 | CN(CCO)C(=O)CO +number of indole rings | 0.0000 | CN(CCO)C(=O)CO +3h-indole rings count | 0.0000 | CN(CCO)C(=O)CO +1h-indole rings count | 0.0000 | CN(CCO)C(=O)CO +cyclopenta-b-pyridine rings count | 0.0000 | CN(CCO)C(=O)CO +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CN(CCO)C(=O)CO +indazole rings count | 0.0000 | CN(CCO)C(=O)CO +benzisoxazole rings count | 0.0000 | CN(CCO)C(=O)CO +number of benzoxazole rings | 0.0000 | CN(CCO)C(=O)CO +number of 2,1-benzisoxazole rings | 0.0000 | CN(CCO)C(=O)CO +naphthalene rings count | 0.0000 | CN(CCO)C(=O)CO +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CN(CCO)C(=O)CO +octahydronaphthalene rings count | 0.0000 | CN(CCO)C(=O)CO +number of 2h-1-benzopyran rings | 0.0000 | CN(CCO)C(=O)CO +number of 2h-1-benzopyran-2-one rings | 0.0000 | CN(CCO)C(=O)CO +number of 4h-1-benzopyran-4-one rings | 0.0000 | CN(CCO)C(=O)CO +1h-2-benzopyran-1-one rings count | 0.0000 | CN(CCO)C(=O)CO +3h-2-benzopyran-1-one rings count | 0.0000 | CN(CCO)C(=O)CO +quinoline rings count | 0.0000 | CN(CCO)C(=O)CO +number of isoquinoline rings | 0.0000 | CN(CCO)C(=O)CO +cinnoline rings count | 0.0000 | CN(CCO)C(=O)CO +quinazoline rings count | 0.0000 | CN(CCO)C(=O)CO +number of 1,8-napthyhridine rings | 0.0000 | CN(CCO)C(=O)CO +1,7-napththyridine rings count | 0.0000 | CN(CCO)C(=O)CO +1,5-napththridine rings count | 0.0000 | CN(CCO)C(=O)CO +number of 1,6-napthyridine rings | 0.0000 | CN(CCO)C(=O)CO +2h-1,3-benzoxazine rings count | 0.0000 | CN(CCO)C(=O)CO +number of 2h-1,4-benzoxazine rings | 0.0000 | CN(CCO)C(=O)CO +1h-2,3-benzoxazine rings count | 0.0000 | CN(CCO)C(=O)CO +number of 4h-3,1-benzoxazine rings | 0.0000 | CN(CCO)C(=O)CO +2h-1,2-benzoxazine rings count | 0.0000 | CN(CCO)C(=O)CO +4h-1,3-benzoxazine rings count | 0.0000 | CN(CCO)C(=O)CO +anthracene rings count | 0.0000 | CN(CCO)C(=O)CO +phenanthrene rings count | 0.0000 | CN(CCO)C(=O)CO +number of phenalene rings | 0.0000 | CN(CCO)C(=O)CO +fluorene rings count | 0.0000 | CN(CCO)C(=O)CO +carbazole rings count | 0.0000 | CN(CCO)C(=O)CO +xanthene rings count | 0.0000 | CN(CCO)C(=O)CO +acridine rings count | 0.0000 | CN(CCO)C(=O)CO +number of norpinane rings | 0.0000 | CN(CCO)C(=O)CO +number of 7h-purine rings | 0.0000 | CN(CCO)C(=O)CO +number of steroid-ring-system rings | 0.0000 | CN(CCO)C(=O)CO +is cyclopropane ring present | 0.0000 | CN(CCO)C(=O)CO +is spiropentane ring present | 0.0000 | CN(CCO)C(=O)CO +is cyclobutane ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain cyclopentane rin | 0.0000 | CN(CCO)C(=O)CO +is furan ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain thiophene rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain pyrrole rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 2h-pyrrole rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 3h-pyrrole rin | 0.0000 | CN(CCO)C(=O)CO +is pyrazole ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 2h-imidazole rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,2,3-triazole rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,2,4-triazole rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,2-dithiole rin | 0.0000 | CN(CCO)C(=O)CO +is 1,3-dithiole ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CN(CCO)C(=O)CO +is isoxazole ring present | 0.0000 | CN(CCO)C(=O)CO +is oxazole ring present | 0.0000 | CN(CCO)C(=O)CO +is thiazole ring present | 0.0000 | CN(CCO)C(=O)CO +is isothiazole ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CN(CCO)C(=O)CO +is 1,2,5-oxadiazole ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CN(CCO)C(=O)CO +is 3h-1,2,3-dioxazole ring present | 0.0000 | CN(CCO)C(=O)CO +is 1,2,4-dioxazole ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CN(CCO)C(=O)CO +is 1,3,4-dioxazole ring present | 0.0000 | CN(CCO)C(=O)CO +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,3-oxathiole rin | 0.0000 | CN(CCO)C(=O)CO +is benzene ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain cyclohexane rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 2h-pyran rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 4h-pyran rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CN(CCO)C(=O)CO +is 4h-pyran-4-one ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,2-dioxin rin | 0.0000 | CN(CCO)C(=O)CO +is 1,3-dioxin ring present | 0.0000 | CN(CCO)C(=O)CO +is pyridine ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain pyridazine rin | 0.0000 | CN(CCO)C(=O)CO +is pyrimidine ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain pyrazine rin | 0.0000 | CN(CCO)C(=O)CO +is piperazine ring present | 0.0000 | CN(CCO)C(=O)CO +is 1,3,5-triazine ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,2,4-triazine rin | 0.0000 | CN(CCO)C(=O)CO +is 1,2,3-triazine ring present | 0.0000 | CN(CCO)C(=O)CO +is 4h-1,2-oxazine ring present | 0.0000 | CN(CCO)C(=O)CO +is 2h-1,3-oxazine ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CN(CCO)C(=O)CO +is 1,4-oxazine ring present | 0.0000 | CN(CCO)C(=O)CO +is 2h-1,2-oxazine ring present | 0.0000 | CN(CCO)C(=O)CO +is 4h-1,4-oxazine ring present | 0.0000 | CN(CCO)C(=O)CO +is 1,2,5-oxathiazine ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CN(CCO)C(=O)CO +is 1,2,4-oxadiazine ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain morpholine rin | 0.0000 | CN(CCO)C(=O)CO +is azepine ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain oxepin rin | 0.0000 | CN(CCO)C(=O)CO +is thiepin ring present | 0.0000 | CN(CCO)C(=O)CO +is 4h-1,2-diazepine ring present | 0.0000 | CN(CCO)C(=O)CO +is indene ring present | 0.0000 | CN(CCO)C(=O)CO +is 2h-indene ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain benzofuran rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain isobenzofuran rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain benzo-b-thiophene rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain benzo-c-thiophene rin | 0.0000 | CN(CCO)C(=O)CO +is indole ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 3h-indole rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1h-indole rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CN(CCO)C(=O)CO +is indazole ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain benzisoxazole rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain benzoxazole rin | 0.0000 | CN(CCO)C(=O)CO +is 2,1-benzisoxazole ring present | 0.0000 | CN(CCO)C(=O)CO +is naphthalene ring present | 0.0000 | CN(CCO)C(=O)CO +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain octahydronaphthalene rin | 0.0000 | CN(CCO)C(=O)CO +is 2h-1-benzopyran ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain quinoline rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain isoquinoline rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain cinnoline rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain quinazoline rin | 0.0000 | CN(CCO)C(=O)CO +is 1,8-napthyhridine ring present | 0.0000 | CN(CCO)C(=O)CO +is 1,7-napththyridine ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,5-napththridine rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1,6-napthyridine rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CN(CCO)C(=O)CO +is 4h-1,3-benzoxazine ring present | 0.0000 | CN(CCO)C(=O)CO +is anthracene ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain phenanthrene rin | 0.0000 | CN(CCO)C(=O)CO +is phenalene ring present | 0.0000 | CN(CCO)C(=O)CO +is fluorene ring present | 0.0000 | CN(CCO)C(=O)CO +is carbazole ring present | 0.0000 | CN(CCO)C(=O)CO +is xanthene ring present | 0.0000 | CN(CCO)C(=O)CO +does the molecule contain acridine rin | 0.0000 | CN(CCO)C(=O)CO +is norpinane ring present | 0.0000 | CN(CCO)C(=O)CO +is 7h-purine ring present | 0.0000 | CN(CCO)C(=O)CO +is steroid-ring-system ring present | 0.0000 | CN(CCO)C(=O)CO +single bonds count | 81.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +total number of double bonds | 9.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +total number of triple bonds | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +quadruple bonds count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +total number of quintuple bonds | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +hextuple bonds count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of one and a half bonds | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of two and a half bonds | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +total number of three and a half bonds | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of four and a half bonds | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +five and a half bonds count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +aromatic bonds count | 12.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +total number of ionic bonds | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +hydrogen bonds count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of three-center bonds | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of dative one-electron bonds | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +total number of dative two-electron bonds | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +zero-order bonds count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +bonds count | 102.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +total number of rotable bonds | 20.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of valence electrons | 286.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +mass of a molecule | 0.2101 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +percent of carbon atoms | 0.3300 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +hydrogen atoms ratio | 0.4800 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +percent of nitrogen atoms | 0.0800 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +oxygen atoms ratio | 0.1100 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +carbon atoms count | 33.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of hydrogen atoms | 48.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of nitrogen atoms | 8.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +oxygen atoms count | 11.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of atoms | 100.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of hydrogen bond acceptors | 14.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +total number of hydrogen bond donors | 4.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1st principal moments ratio | 0.0164 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +second PMI | 0.0891 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +third PMI | 0.0895 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +the geometric deviation of a TRISO particle from a perfect sphere | 0.6600 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +eccentricity | 0.9991 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +first NPR | 0.0422 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +second normalized principal moments ratio | 0.9868 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +RMS distance of the molecule's atoms from its center of mass | 10.0378 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +spherocity index of a molecule | 0.0604 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of unique environments for carbon | 31.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +unique canonical hydrogen rankings | 24.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of unique environments for nitrogen | 8.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +unique canonical oxygen rankings | 11.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +unique canonical phosphorus rankings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of unique environments for sulfur | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of unique environments for fluorine | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +unique canonical chlorine rankings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +unique canonical bromine rankings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of unique environments for iodine | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of CHO2 groups | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of CO groups | 5.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of C4H10O groups | 2.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of alkanol groups | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +thiol group count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +halogen group count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +amine group count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +amide group count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +ketone group count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain carboxyl group | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is carbonyl group present | 1.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain ether group | 1.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is alkanol group present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is thiol group present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain halogen group | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain amine group | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain amide group | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is ketone group present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of cyclopropane rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +spiropentane rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +cyclobutane rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +cyclopentane rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +furan rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of thiophene rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of pyrrole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 2h-pyrrole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +3h-pyrrole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +pyrazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +2h-imidazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,2,3-triazole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,2,4-triazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,2-dithiole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,3-dithiole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 3h-1,2-oxathiole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of isoxazole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of oxazole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +thiazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of isothiazole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,2,3-oxadiazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,2,4-oxadiazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,2,5-oxadiazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,3,4-oxadiazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,2,3,4-oxatriazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,2,4-dioxazole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,3,2-dioxazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,3,4-dioxazole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +5h-1,2,5-oxathiazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,3-oxathiole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +benzene rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of cyclohexane rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +2h-pyran rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 4h-pyran rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 2h-pyran-2-one rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 4h-pyran-4-one rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,2-dioxin rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,3-dioxin rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of pyridine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +pyridazine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of pyrimidine rings | 2.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of pyrazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of piperazine rings | 1.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,3,5-triazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,2,4-triazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,2,3-triazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +4h-1,2-oxazine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 2h-1,3-oxazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 6h-1,3-oxazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +6h-1,2-oxazine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,4-oxazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +2h-1,2-oxazine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 4h-1,4-oxazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,2,5-oxathiazine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,2,6-oxathiazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,2,4-oxadiazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,3,5-oxadiazine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of morpholine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of azepine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +oxepin rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of thiepin rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +4h-1,2-diazepine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +indene rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 2h-indene rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of benzofuran rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of isobenzofuran rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +benzo-b-thiophene rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of benzo-c-thiophene rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of indole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 3h-indole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1h-indole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of cyclopenta-b-pyridine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of indazole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +benzisoxazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +benzoxazole rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 2,1-benzisoxazole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of naphthalene rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +octahydronaphthalene rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 2h-1-benzopyran rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +2h-1-benzopyran-2-one rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1h-2-benzopyran-1-one rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +3h-2-benzopyran-1-one rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +quinoline rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of isoquinoline rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of cinnoline rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of quinazoline rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,8-napthyhridine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,7-napththyridine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1,5-napththridine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 1,6-napthyridine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +2h-1,3-benzoxazine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 2h-1,4-benzoxazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +1h-2,3-benzoxazine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +4h-3,1-benzoxazine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +2h-1,2-benzoxazine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 4h-1,3-benzoxazine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +anthracene rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of phenanthrene rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of phenalene rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of fluorene rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of carbazole rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of xanthene rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +acridine rings count | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of norpinane rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of 7h-purine rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +number of steroid-ring-system rings | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is cyclopropane ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is spiropentane ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is cyclobutane ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is cyclopentane ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain furan rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain thiophene rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain pyrrole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 2h-pyrrole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 3h-pyrrole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain pyrazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 2h-imidazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1,2,3-triazole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,2-dithiole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1,3-dithiole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 3h-1,2-oxathiole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is isoxazole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is oxazole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain thiazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is isothiazole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1,2,5-oxadiazole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1,3,4-dioxazole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain benzene rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain cyclohexane rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 2h-pyran ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 4h-pyran ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 4h-pyran-4-one ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,2-dioxin rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,3-dioxin rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is pyridine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is pyridazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is pyrimidine ring present | 1.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is pyrazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain piperazine rin | 1.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1,3,5-triazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 4h-1,2-oxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 2h-1,3-oxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 6h-1,3-oxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 6h-1,2-oxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1,4-oxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 2h-1,2-oxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 4h-1,4-oxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1,2,5-oxathiazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1,2,6-oxathiazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is morpholine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is azepine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain oxepin rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is thiepin ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain indene rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 2h-indene ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is benzofuran ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain isobenzofuran rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is benzo-c-thiophene ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain indole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 3h-indole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1h-indole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is cyclopenta-b-pyridine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is indazole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain benzisoxazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is benzoxazole ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is naphthalene ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain octahydronaphthalene rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain quinoline rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is isoquinoline ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain cinnoline rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is quinazoline ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1,8-napthyhridine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,5-napththridine rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 2h-1,3-benzoxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 2h-1,4-benzoxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 1h-2,3-benzoxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 4h-3,1-benzoxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 2h-1,2-benzoxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is 4h-1,3-benzoxazine ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is anthracene ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is phenanthrene ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain phenalene rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is fluorene ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain carbazole rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is xanthene ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain acridine rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +is norpinane ring present | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain 7h-purine rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +does the molecule contain steroid-ring-system rin | 0.0000 | CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O +single bonds count | 21.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +double bonds count | 2.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of triple bonds | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +total number of quadruple bonds | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +total number of quintuple bonds | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of hextuple bonds | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +one and a half bonds count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +two and a half bonds count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +total number of three and a half bonds | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +total number of four and a half bonds | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of five and a half bonds | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of aromatic bonds | 12.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of ionic bonds | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +hydrogen bonds count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +three-center bonds count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +dative one-electron bonds count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +total number of dative two-electron bonds | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +total number of zero-order bonds | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +bonds count | 35.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of rotable bonds | 5.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +total number of valence electrons | 96.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +mass of a molecule | 0.0715 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +ratio of carbon atoms | 0.4706 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +percent of hydrogen atoms | 0.4412 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +ratio of nitrogen atoms | 0.0294 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +oxygen atoms ratio | 0.0588 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +total number of carbon atoms | 16.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +hydrogen atoms count | 15.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +nitrogen atoms count | 1.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +oxygen atoms count | 2.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +total number of atoms | 34.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +total number of hydrogen bond acceptors | 2.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of hydrogen bond donors | 1.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +first PMI | 0.0034 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +2nd principal moments ratio | 0.0039 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +third principal moments ratio | 0.0043 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +the deviation of a surface or object from a perfect sphere | 0.4867 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +eccentricity | 0.9834 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1st normalized principal moments ratio | 0.1816 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +second normalized principal moments ratio | 0.9063 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +root-mean-square distance of the atoms from its center of mass | 3.7872 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +spherocity index of a molecule | 0.1605 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +unique canonical carbon rankings | 12.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of unique environments for hydrogen | 9.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of unique environments for nitrogen | 1.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +unique canonical oxygen rankings | 2.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of unique environments for phosphorus | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +unique canonical sulfur rankings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +unique canonical fluorine rankings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +unique canonical chlorine rankings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of unique environments for bromine | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +unique canonical iodine rankings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of CHO2 groups | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of carbonyl groups | 2.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of ether groups | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +alkanol group count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +thiol group count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of halogen groups | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +amine group count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +amide group count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +ketone group count | 1.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is carboxyl group present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is carbonyl group present | 1.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is ether group present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain alkanol group | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain thiol group | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is halogen group present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain amine group | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain amide group | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is ketone group present | 1.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of cyclopropane rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +spiropentane rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +cyclobutane rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of cyclopentane rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +furan rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of thiophene rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of pyrrole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 2h-pyrrole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 3h-pyrrole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +pyrazole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +2h-imidazole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,2,3-triazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,2,4-triazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,2-dithiole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,3-dithiole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of isoxazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of oxazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of thiazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +isothiazole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,2,5-oxadiazole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,3-oxathiole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of benzene rings | 2.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of cyclohexane rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 2h-pyran rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 4h-pyran rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +2h-pyran-2-one rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,2-dioxin rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,3-dioxin rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of pyridine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +pyridazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +pyrimidine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of pyrazine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of piperazine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,3,5-triazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,2,4-triazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,2,3-triazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +2h-1,3-oxazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +6h-1,3-oxazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,4-oxazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +2h-1,2-oxazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of morpholine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of azepine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +oxepin rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +thiepin rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of indene rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 2h-indene rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +benzofuran rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of isobenzofuran rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of benzo-b-thiophene rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +benzo-c-thiophene rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of indole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 3h-indole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1h-indole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +indazole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +benzisoxazole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of benzoxazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +2,1-benzisoxazole rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +naphthalene rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of octahydronaphthalene rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +2h-1-benzopyran rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of quinoline rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +isoquinoline rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of cinnoline rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +quinazoline rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1,7-napththyridine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,5-napththridine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +1,6-napthyridine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of anthracene rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of phenanthrene rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +phenalene rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +fluorene rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of carbazole rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +xanthene rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of acridine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +norpinane rings count | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of 7h-purine rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of steroid-ring-system rings | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is cyclopropane ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain spiropentane rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is cyclobutane ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is cyclopentane ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain furan rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is thiophene ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is pyrrole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 2h-pyrrole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 3h-pyrrole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain pyrazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,2,3-triazole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,2-dithiole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain isoxazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain oxazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is thiazole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain isothiazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain benzene rin | 1.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is cyclohexane ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 2h-pyran ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 4h-pyran ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is pyridine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain pyridazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is pyrimidine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain pyrazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain piperazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,2,4-triazine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,4-oxazine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is morpholine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain azepine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain oxepin rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain thiepin rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is indene ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is benzofuran ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is benzo-b-thiophene ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is benzo-c-thiophene ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is indole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is indazole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain benzisoxazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain benzoxazole rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain naphthalene rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 2h-1-benzopyran ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain quinoline rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is cinnoline ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain quinazoline rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 1,5-napththridine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain anthracene rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain phenalene rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is fluorene ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is carbazole ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain xanthene rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is acridine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain norpinane rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +is 7h-purine ring present | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 +number of single bonds | 38.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +double bonds count | 2.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +total number of triple bonds | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +quadruple bonds count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +total number of quintuple bonds | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +hextuple bonds count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +total number of one and a half bonds | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +two and a half bonds count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +total number of three and a half bonds | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +four and a half bonds count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +five and a half bonds count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +total number of aromatic bonds | 12.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +total number of ionic bonds | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of hydrogen bonds | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of three-center bonds | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +dative one-electron bonds count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +dative two-electron bonds count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +total number of zero-order bonds | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +bonds count | 52.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +rotable bonds count | 12.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +valence electrons count | 148.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +molecular mass | 0.1100 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +carbon atoms ratio | 0.4000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +ratio of hydrogen atoms | 0.4400 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +percent of nitrogen atoms | 0.0400 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +percent of oxygen atoms | 0.1200 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of carbon atoms | 20.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of hydrogen atoms | 22.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +nitrogen atoms count | 2.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +total number of oxygen atoms | 6.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +atoms count | 50.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of hydrogen bond acceptors | 8.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +hydrogen bond donors count | 6.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1st principal moments ratio | 0.0141 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +2nd principal moments ratio | 0.0053 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +third PMI | 0.0083 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +asphericity of a molecule | 0.2444 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +eccentricity of a molecule | 0.9191 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +first NPR | 0.3940 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +2nd normalized principal moments ratio | 0.6319 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +RMS distance of the molecule's atoms from its center of mass | 4.2047 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +closeness to a perfect sphere | 0.0580 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of unique environments for carbon | 10.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +unique canonical hydrogen rankings | 8.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of unique environments for nitrogen | 1.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of unique environments for oxygen | 3.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +unique canonical phosphorus rankings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +unique canonical sulfur rankings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +unique canonical fluorine rankings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +unique canonical chlorine rankings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of unique environments for bromine | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of unique environments for iodine | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of CHO2 groups | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +carbonyl group count | 2.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of C4H10O groups | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of alkanol groups | 4.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of HSR groups | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +halogen group count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +amine group count | 2.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +amide group count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of ketone groups | 2.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is carboxyl group present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain carbonyl group | 1.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain ether group | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain alkanol group | 1.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain thiol group | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain halogen group | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain amine group | 1.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is amide group present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain ketone group | 1.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +cyclopropane rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +spiropentane rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +cyclobutane rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of cyclopentane rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of furan rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +thiophene rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of pyrrole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 2h-pyrrole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +3h-pyrrole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of pyrazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 2h-imidazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,2,3-triazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,2,4-triazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,2-dithiole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,3-dithiole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +3h-1,2-oxathiole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of isoxazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of oxazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of thiazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of isothiazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,2,3-oxadiazole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,2,4-oxadiazole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,2,5-oxadiazole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,2,4-dioxazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,3,2-dioxazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,3,4-dioxazole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,3-oxathiole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of benzene rings | 2.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of cyclohexane rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 2h-pyran rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +4h-pyran rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +2h-pyran-2-one rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +4h-pyran-4-one rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,2-dioxin rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,3-dioxin rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +pyridine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +pyridazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +pyrimidine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of pyrazine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +piperazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,3,5-triazine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,2,4-triazine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,2,3-triazine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +4h-1,2-oxazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +2h-1,3-oxazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +6h-1,3-oxazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 6h-1,2-oxazine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,4-oxazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 2h-1,2-oxazine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 4h-1,4-oxazine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,2,5-oxathiazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,2,6-oxathiazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,2,4-oxadiazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,3,5-oxadiazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +morpholine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of azepine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of oxepin rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of thiepin rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +4h-1,2-diazepine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of indene rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +2h-indene rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +benzofuran rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of isobenzofuran rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +benzo-b-thiophene rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +benzo-c-thiophene rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +indole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 3h-indole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1h-indole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +cyclopenta-b-pyridine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of indazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of benzisoxazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +benzoxazole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +2,1-benzisoxazole rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of naphthalene rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +octahydronaphthalene rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 2h-1-benzopyran rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of quinoline rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +isoquinoline rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +cinnoline rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of quinazoline rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,8-napthyhridine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1,7-napththyridine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,5-napththridine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +1,6-napthyridine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +2h-1,3-benzoxazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +2h-1,4-benzoxazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +4h-3,1-benzoxazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +2h-1,2-benzoxazine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of anthracene rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of phenanthrene rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of phenalene rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of fluorene rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of carbazole rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of xanthene rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of acridine rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +number of norpinane rings | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +7h-purine rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +steroid-ring-system rings count | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is cyclopropane ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is spiropentane ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain cyclobutane rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is cyclopentane ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain furan rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain thiophene rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain pyrrole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 2h-pyrrole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 3h-pyrrole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is pyrazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,2-dithiole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,3-dithiole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain isoxazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is oxazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain thiazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is isothiazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,3,4-dioxazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,3-oxathiole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain benzene rin | 1.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is cyclohexane ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 2h-pyran rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 4h-pyran rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 4h-pyran-4-one ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,3-dioxin ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is pyridine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain pyridazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is pyrimidine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is pyrazine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain piperazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,3,5-triazine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,2,3-triazine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 2h-1,3-oxazine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 6h-1,3-oxazine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 6h-1,2-oxazine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,4-oxazine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 2h-1,2-oxazine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain morpholine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is azepine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is oxepin ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is thiepin ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 4h-1,2-diazepine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain indene rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 2h-indene ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is benzofuran ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain isobenzofuran rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is benzo-b-thiophene ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is benzo-c-thiophene ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain indole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 3h-indole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1h-indole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain indazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain benzisoxazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is benzoxazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain naphthalene rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is octahydronaphthalene ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is quinoline ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain isoquinoline rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain cinnoline rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is quinazoline ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,5-napththridine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 1,6-napthyridine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain anthracene rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is phenanthrene ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain phenalene rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain fluorene rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is carbazole ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is xanthene ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is acridine ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain norpinane rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +does the molecule contain 7h-purine rin | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +is steroid-ring-system ring present | 0.0000 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 +total number of single bonds | 24.0000 | CCCC1NCC(C)O1 +number of double bonds | 0.0000 | CCCC1NCC(C)O1 +number of triple bonds | 0.0000 | CCCC1NCC(C)O1 +quadruple bonds count | 0.0000 | CCCC1NCC(C)O1 +number of quintuple bonds | 0.0000 | CCCC1NCC(C)O1 +total number of hextuple bonds | 0.0000 | CCCC1NCC(C)O1 +one and a half bonds count | 0.0000 | CCCC1NCC(C)O1 +total number of two and a half bonds | 0.0000 | CCCC1NCC(C)O1 +total number of three and a half bonds | 0.0000 | CCCC1NCC(C)O1 +total number of four and a half bonds | 0.0000 | CCCC1NCC(C)O1 +total number of five and a half bonds | 0.0000 | CCCC1NCC(C)O1 +aromatic bonds count | 0.0000 | CCCC1NCC(C)O1 +total number of ionic bonds | 0.0000 | CCCC1NCC(C)O1 +number of hydrogen bonds | 0.0000 | CCCC1NCC(C)O1 +three-center bonds count | 0.0000 | CCCC1NCC(C)O1 +dative one-electron bonds count | 0.0000 | CCCC1NCC(C)O1 +total number of dative two-electron bonds | 0.0000 | CCCC1NCC(C)O1 +zero-order bonds count | 0.0000 | CCCC1NCC(C)O1 +number of bonds | 24.0000 | CCCC1NCC(C)O1 +total number of rotable bonds | 4.0000 | CCCC1NCC(C)O1 +valence electrons count | 54.0000 | CCCC1NCC(C)O1 +mass of a molecule | 0.0356 | CCCC1NCC(C)O1 +carbon atoms ratio | 0.2917 | CCCC1NCC(C)O1 +hydrogen atoms ratio | 0.6250 | CCCC1NCC(C)O1 +percent of nitrogen atoms | 0.0417 | CCCC1NCC(C)O1 +ratio of oxygen atoms | 0.0417 | CCCC1NCC(C)O1 +total number of carbon atoms | 7.0000 | CCCC1NCC(C)O1 +hydrogen atoms count | 15.0000 | CCCC1NCC(C)O1 +total number of nitrogen atoms | 1.0000 | CCCC1NCC(C)O1 +total number of oxygen atoms | 1.0000 | CCCC1NCC(C)O1 +number of atoms | 24.0000 | CCCC1NCC(C)O1 +hydrogen bond acceptors count | 2.0000 | CCCC1NCC(C)O1 +number of hydrogen bond donors | 1.0000 | CCCC1NCC(C)O1 +first principal moments ratio | 0.0007 | CCCC1NCC(C)O1 +second PMI | 0.0008 | CCCC1NCC(C)O1 +2nd principal moments ratio (PMI) | 0.0008 | CCCC1NCC(C)O1 +asphericity of a molecule | 0.5013 | CCCC1NCC(C)O1 +eccentricity | 0.9813 | CCCC1NCC(C)O1 +1st normalized principal moments ratio | 0.1924 | CCCC1NCC(C)O1 +2nd normalized principal moments ratio | 0.9342 | CCCC1NCC(C)O1 +root-mean-square distance of the atoms from its center of mass | 2.3197 | CCCC1NCC(C)O1 +spherocity index | 0.3281 | CCCC1NCC(C)O1 +unique canonical carbon rankings | 7.0000 | CCCC1NCC(C)O1 +number of unique environments for hydrogen | 8.0000 | CCCC1NCC(C)O1 +number of unique environments for nitrogen | 1.0000 | CCCC1NCC(C)O1 +unique canonical oxygen rankings | 1.0000 | CCCC1NCC(C)O1 +unique canonical phosphorus rankings | 0.0000 | CCCC1NCC(C)O1 +number of unique environments for sulfur | 0.0000 | CCCC1NCC(C)O1 +number of unique environments for fluorine | 0.0000 | CCCC1NCC(C)O1 +unique canonical chlorine rankings | 0.0000 | CCCC1NCC(C)O1 +number of unique environments for bromine | 0.0000 | CCCC1NCC(C)O1 +number of unique environments for iodine | 0.0000 | CCCC1NCC(C)O1 +carboxyl group count | 0.0000 | CCCC1NCC(C)O1 +number of CO groups | 0.0000 | CCCC1NCC(C)O1 +number of ether groups | 1.0000 | CCCC1NCC(C)O1 +alkanol group count | 0.0000 | CCCC1NCC(C)O1 +number of thiol groups | 0.0000 | CCCC1NCC(C)O1 +halogen group count | 0.0000 | CCCC1NCC(C)O1 +amine group count | 1.0000 | CCCC1NCC(C)O1 +number of amide groups | 0.0000 | CCCC1NCC(C)O1 +ketone group count | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain carboxyl group | 0.0000 | CCCC1NCC(C)O1 +is carbonyl group present | 0.0000 | CCCC1NCC(C)O1 +is ether group present | 1.0000 | CCCC1NCC(C)O1 +does the molecule contain alkanol group | 0.0000 | CCCC1NCC(C)O1 +is thiol group present | 0.0000 | CCCC1NCC(C)O1 +is halogen group present | 0.0000 | CCCC1NCC(C)O1 +is amine group present | 1.0000 | CCCC1NCC(C)O1 +is amide group present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain ketone group | 0.0000 | CCCC1NCC(C)O1 +number of cyclopropane rings | 0.0000 | CCCC1NCC(C)O1 +spiropentane rings count | 0.0000 | CCCC1NCC(C)O1 +cyclobutane rings count | 0.0000 | CCCC1NCC(C)O1 +cyclopentane rings count | 0.0000 | CCCC1NCC(C)O1 +furan rings count | 0.0000 | CCCC1NCC(C)O1 +number of thiophene rings | 0.0000 | CCCC1NCC(C)O1 +pyrrole rings count | 0.0000 | CCCC1NCC(C)O1 +2h-pyrrole rings count | 0.0000 | CCCC1NCC(C)O1 +3h-pyrrole rings count | 0.0000 | CCCC1NCC(C)O1 +number of pyrazole rings | 0.0000 | CCCC1NCC(C)O1 +2h-imidazole rings count | 0.0000 | CCCC1NCC(C)O1 +number of 1,2,3-triazole rings | 0.0000 | CCCC1NCC(C)O1 +1,2,4-triazole rings count | 0.0000 | CCCC1NCC(C)O1 +number of 1,2-dithiole rings | 0.0000 | CCCC1NCC(C)O1 +number of 1,3-dithiole rings | 0.0000 | CCCC1NCC(C)O1 +3h-1,2-oxathiole rings count | 0.0000 | CCCC1NCC(C)O1 +isoxazole rings count | 0.0000 | CCCC1NCC(C)O1 +number of oxazole rings | 0.0000 | CCCC1NCC(C)O1 +thiazole rings count | 0.0000 | CCCC1NCC(C)O1 +number of isothiazole rings | 0.0000 | CCCC1NCC(C)O1 +1,2,3-oxadiazole rings count | 0.0000 | CCCC1NCC(C)O1 +1,2,4-oxadiazole rings count | 0.0000 | CCCC1NCC(C)O1 +1,2,5-oxadiazole rings count | 0.0000 | CCCC1NCC(C)O1 +1,3,4-oxadiazole rings count | 0.0000 | CCCC1NCC(C)O1 +1,2,3,4-oxatriazole rings count | 0.0000 | CCCC1NCC(C)O1 +1,2,3,5-oxatriazole rings count | 0.0000 | CCCC1NCC(C)O1 +3h-1,2,3-dioxazole rings count | 0.0000 | CCCC1NCC(C)O1 +number of 1,2,4-dioxazole rings | 0.0000 | CCCC1NCC(C)O1 +1,3,2-dioxazole rings count | 0.0000 | CCCC1NCC(C)O1 +1,3,4-dioxazole rings count | 0.0000 | CCCC1NCC(C)O1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCCC1NCC(C)O1 +number of 1,3-oxathiole rings | 0.0000 | CCCC1NCC(C)O1 +number of benzene rings | 0.0000 | CCCC1NCC(C)O1 +cyclohexane rings count | 0.0000 | CCCC1NCC(C)O1 +number of 2h-pyran rings | 0.0000 | CCCC1NCC(C)O1 +number of 4h-pyran rings | 0.0000 | CCCC1NCC(C)O1 +number of 2h-pyran-2-one rings | 0.0000 | CCCC1NCC(C)O1 +4h-pyran-4-one rings count | 0.0000 | CCCC1NCC(C)O1 +1,2-dioxin rings count | 0.0000 | CCCC1NCC(C)O1 +1,3-dioxin rings count | 0.0000 | CCCC1NCC(C)O1 +pyridine rings count | 0.0000 | CCCC1NCC(C)O1 +pyridazine rings count | 0.0000 | CCCC1NCC(C)O1 +pyrimidine rings count | 0.0000 | CCCC1NCC(C)O1 +pyrazine rings count | 0.0000 | CCCC1NCC(C)O1 +piperazine rings count | 0.0000 | CCCC1NCC(C)O1 +number of 1,3,5-triazine rings | 0.0000 | CCCC1NCC(C)O1 +number of 1,2,4-triazine rings | 0.0000 | CCCC1NCC(C)O1 +number of 1,2,3-triazine rings | 0.0000 | CCCC1NCC(C)O1 +4h-1,2-oxazine rings count | 0.0000 | CCCC1NCC(C)O1 +2h-1,3-oxazine rings count | 0.0000 | CCCC1NCC(C)O1 +number of 6h-1,3-oxazine rings | 0.0000 | CCCC1NCC(C)O1 +6h-1,2-oxazine rings count | 0.0000 | CCCC1NCC(C)O1 +number of 1,4-oxazine rings | 0.0000 | CCCC1NCC(C)O1 +2h-1,2-oxazine rings count | 0.0000 | CCCC1NCC(C)O1 +4h-1,4-oxazine rings count | 0.0000 | CCCC1NCC(C)O1 +number of 1,2,5-oxathiazine rings | 0.0000 | CCCC1NCC(C)O1 +1,2,6-oxathiazine rings count | 0.0000 | CCCC1NCC(C)O1 +1,2,4-oxadiazine rings count | 0.0000 | CCCC1NCC(C)O1 +1,3,5-oxadiazine rings count | 0.0000 | CCCC1NCC(C)O1 +number of morpholine rings | 0.0000 | CCCC1NCC(C)O1 +number of azepine rings | 0.0000 | CCCC1NCC(C)O1 +number of oxepin rings | 0.0000 | CCCC1NCC(C)O1 +number of thiepin rings | 0.0000 | CCCC1NCC(C)O1 +4h-1,2-diazepine rings count | 0.0000 | CCCC1NCC(C)O1 +number of indene rings | 0.0000 | CCCC1NCC(C)O1 +number of 2h-indene rings | 0.0000 | CCCC1NCC(C)O1 +benzofuran rings count | 0.0000 | CCCC1NCC(C)O1 +number of isobenzofuran rings | 0.0000 | CCCC1NCC(C)O1 +benzo-b-thiophene rings count | 0.0000 | CCCC1NCC(C)O1 +number of benzo-c-thiophene rings | 0.0000 | CCCC1NCC(C)O1 +number of indole rings | 0.0000 | CCCC1NCC(C)O1 +3h-indole rings count | 0.0000 | CCCC1NCC(C)O1 +1h-indole rings count | 0.0000 | CCCC1NCC(C)O1 +cyclopenta-b-pyridine rings count | 0.0000 | CCCC1NCC(C)O1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCCC1NCC(C)O1 +indazole rings count | 0.0000 | CCCC1NCC(C)O1 +benzisoxazole rings count | 0.0000 | CCCC1NCC(C)O1 +benzoxazole rings count | 0.0000 | CCCC1NCC(C)O1 +number of 2,1-benzisoxazole rings | 0.0000 | CCCC1NCC(C)O1 +number of naphthalene rings | 0.0000 | CCCC1NCC(C)O1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCCC1NCC(C)O1 +number of octahydronaphthalene rings | 0.0000 | CCCC1NCC(C)O1 +2h-1-benzopyran rings count | 0.0000 | CCCC1NCC(C)O1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCCC1NCC(C)O1 +4h-1-benzopyran-4-one rings count | 0.0000 | CCCC1NCC(C)O1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCCC1NCC(C)O1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCCC1NCC(C)O1 +quinoline rings count | 0.0000 | CCCC1NCC(C)O1 +number of isoquinoline rings | 0.0000 | CCCC1NCC(C)O1 +number of cinnoline rings | 0.0000 | CCCC1NCC(C)O1 +quinazoline rings count | 0.0000 | CCCC1NCC(C)O1 +1,8-napthyhridine rings count | 0.0000 | CCCC1NCC(C)O1 +number of 1,7-napththyridine rings | 0.0000 | CCCC1NCC(C)O1 +1,5-napththridine rings count | 0.0000 | CCCC1NCC(C)O1 +1,6-napthyridine rings count | 0.0000 | CCCC1NCC(C)O1 +2h-1,3-benzoxazine rings count | 0.0000 | CCCC1NCC(C)O1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CCCC1NCC(C)O1 +1h-2,3-benzoxazine rings count | 0.0000 | CCCC1NCC(C)O1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CCCC1NCC(C)O1 +2h-1,2-benzoxazine rings count | 0.0000 | CCCC1NCC(C)O1 +4h-1,3-benzoxazine rings count | 0.0000 | CCCC1NCC(C)O1 +number of anthracene rings | 0.0000 | CCCC1NCC(C)O1 +number of phenanthrene rings | 0.0000 | CCCC1NCC(C)O1 +number of phenalene rings | 0.0000 | CCCC1NCC(C)O1 +fluorene rings count | 0.0000 | CCCC1NCC(C)O1 +carbazole rings count | 0.0000 | CCCC1NCC(C)O1 +number of xanthene rings | 0.0000 | CCCC1NCC(C)O1 +number of acridine rings | 0.0000 | CCCC1NCC(C)O1 +norpinane rings count | 0.0000 | CCCC1NCC(C)O1 +7h-purine rings count | 0.0000 | CCCC1NCC(C)O1 +number of steroid-ring-system rings | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain cyclopropane rin | 0.0000 | CCCC1NCC(C)O1 +is spiropentane ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain cyclobutane rin | 0.0000 | CCCC1NCC(C)O1 +is cyclopentane ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain furan rin | 0.0000 | CCCC1NCC(C)O1 +is thiophene ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain pyrrole rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain pyrazole rin | 0.0000 | CCCC1NCC(C)O1 +is 2h-imidazole ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCCC1NCC(C)O1 +is 1,2,4-triazole ring present | 0.0000 | CCCC1NCC(C)O1 +is 1,2-dithiole ring present | 0.0000 | CCCC1NCC(C)O1 +is 1,3-dithiole ring present | 0.0000 | CCCC1NCC(C)O1 +is 3h-1,2-oxathiole ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain isoxazole rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain oxazole rin | 0.0000 | CCCC1NCC(C)O1 +is thiazole ring present | 0.0000 | CCCC1NCC(C)O1 +is isothiazole ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCCC1NCC(C)O1 +is 1,3,4-oxadiazole ring present | 0.0000 | CCCC1NCC(C)O1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCCC1NCC(C)O1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCCC1NCC(C)O1 +is 1,3,4-dioxazole ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain benzene rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain cyclohexane rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 2h-pyran rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 4h-pyran rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCCC1NCC(C)O1 +is 1,3-dioxin ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain pyridine rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain pyridazine rin | 0.0000 | CCCC1NCC(C)O1 +is pyrimidine ring present | 0.0000 | CCCC1NCC(C)O1 +is pyrazine ring present | 0.0000 | CCCC1NCC(C)O1 +is piperazine ring present | 0.0000 | CCCC1NCC(C)O1 +is 1,3,5-triazine ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCCC1NCC(C)O1 +is 1,2,3-triazine ring present | 0.0000 | CCCC1NCC(C)O1 +is 4h-1,2-oxazine ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCCC1NCC(C)O1 +is 6h-1,3-oxazine ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCCC1NCC(C)O1 +is 1,4-oxazine ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCCC1NCC(C)O1 +is 4h-1,4-oxazine ring present | 0.0000 | CCCC1NCC(C)O1 +is 1,2,5-oxathiazine ring present | 0.0000 | CCCC1NCC(C)O1 +is 1,2,6-oxathiazine ring present | 0.0000 | CCCC1NCC(C)O1 +is 1,2,4-oxadiazine ring present | 0.0000 | CCCC1NCC(C)O1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCCC1NCC(C)O1 +is morpholine ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain azepine rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain oxepin rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain thiepin rin | 0.0000 | CCCC1NCC(C)O1 +is 4h-1,2-diazepine ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain indene rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 2h-indene rin | 0.0000 | CCCC1NCC(C)O1 +is benzofuran ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain isobenzofuran rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCCC1NCC(C)O1 +is benzo-c-thiophene ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain indole rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 3h-indole rin | 0.0000 | CCCC1NCC(C)O1 +is 1h-indole ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCCC1NCC(C)O1 +is indazole ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain benzisoxazole rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain benzoxazole rin | 0.0000 | CCCC1NCC(C)O1 +is 2,1-benzisoxazole ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain naphthalene rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CCCC1NCC(C)O1 +is 2h-1-benzopyran ring present | 0.0000 | CCCC1NCC(C)O1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCCC1NCC(C)O1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain quinoline rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain isoquinoline rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain cinnoline rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain quinazoline rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCCC1NCC(C)O1 +is 1,7-napththyridine ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCCC1NCC(C)O1 +is anthracene ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain phenanthrene rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain phenalene rin | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain fluorene rin | 0.0000 | CCCC1NCC(C)O1 +is carbazole ring present | 0.0000 | CCCC1NCC(C)O1 +is xanthene ring present | 0.0000 | CCCC1NCC(C)O1 +is acridine ring present | 0.0000 | CCCC1NCC(C)O1 +does the molecule contain norpinane rin | 0.0000 | CCCC1NCC(C)O1 +is 7h-purine ring present | 0.0000 | CCCC1NCC(C)O1 +is steroid-ring-system ring present | 0.0000 | CCCC1NCC(C)O1 +number of single bonds | 24.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +total number of double bonds | 2.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of triple bonds | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +total number of quadruple bonds | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of quintuple bonds | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +hextuple bonds count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +one and a half bonds count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +two and a half bonds count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +total number of three and a half bonds | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +four and a half bonds count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +five and a half bonds count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +aromatic bonds count | 5.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +total number of ionic bonds | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +hydrogen bonds count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of three-center bonds | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +total number of dative one-electron bonds | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of dative two-electron bonds | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of zero-order bonds | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +total number of bonds | 31.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +rotable bonds count | 4.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of valence electrons | 110.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +molecular weight | 0.1009 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +ratio of carbon atoms | 0.3333 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +hydrogen atoms ratio | 0.3333 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +ratio of nitrogen atoms | 0.1333 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +ratio of oxygen atoms | 0.0667 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +carbon atoms count | 10.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +total number of hydrogen atoms | 10.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +total number of nitrogen atoms | 4.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +oxygen atoms count | 2.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +total number of atoms | 30.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of hydrogen bond acceptors | 5.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +total number of hydrogen bond donors | 1.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +first PMI | 0.0069 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +second principal moments ratio (PMI) | 0.0030 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +2nd principal moments ratio (PMI) | 0.0038 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +asphericity of a molecule | 0.2281 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +eccentricity of a molecule | 0.9085 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +first NPR | 0.4180 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +second normalized principal moments ratio | 0.7665 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +radius of gyration of a molecule | 3.0934 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +spherocity index | 0.3594 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +unique canonical carbon rankings | 10.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of unique environments for hydrogen | 5.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of unique environments for nitrogen | 4.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of unique environments for oxygen | 2.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of unique environments for phosphorus | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of unique environments for sulfur | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of unique environments for fluorine | 1.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of unique environments for chlorine | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +unique canonical bromine rankings | 1.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +unique canonical iodine rankings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of CHO2 groups | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of carbonyl groups | 1.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of C4H10O groups | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +alkanol group count | 1.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +thiol group count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +halogen group count | 4.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +amine group count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +amide group count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +ketone group count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain carboxyl group | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is carbonyl group present | 1.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is ether group present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain alkanol group | 1.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is thiol group present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain halogen group | 1.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain amine group | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is amide group present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain ketone group | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +cyclopropane rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +spiropentane rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +cyclobutane rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of cyclopentane rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of furan rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of thiophene rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +pyrrole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 2h-pyrrole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +3h-pyrrole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +pyrazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +2h-imidazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,2,3-triazole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,2,4-triazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,2-dithiole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,3-dithiole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 3h-1,2-oxathiole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of isoxazole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +oxazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +thiazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +isothiazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,2,3-oxadiazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,2,4-oxadiazole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,2,5-oxadiazole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,3,4-oxadiazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,2,3,4-oxatriazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,2,4-dioxazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,3,2-dioxazole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,3,4-dioxazole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,3-oxathiole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +benzene rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of cyclohexane rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 2h-pyran rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 4h-pyran rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +2h-pyran-2-one rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 4h-pyran-4-one rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,2-dioxin rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,3-dioxin rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of pyridine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of pyridazine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +pyrimidine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +pyrazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of piperazine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,3,5-triazine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,2,4-triazine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,2,3-triazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +4h-1,2-oxazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 2h-1,3-oxazine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +6h-1,3-oxazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +6h-1,2-oxazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,4-oxazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +2h-1,2-oxazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +4h-1,4-oxazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,2,6-oxathiazine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,2,4-oxadiazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,3,5-oxadiazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +morpholine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +azepine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of oxepin rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of thiepin rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 4h-1,2-diazepine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +indene rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +2h-indene rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of benzofuran rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of isobenzofuran rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +benzo-b-thiophene rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of benzo-c-thiophene rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +indole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 3h-indole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1h-indole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of indazole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of benzisoxazole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +benzoxazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 2,1-benzisoxazole rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of naphthalene rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of octahydronaphthalene rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 2h-1-benzopyran rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1h-2-benzopyran-1-one rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +3h-2-benzopyran-1-one rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +quinoline rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of isoquinoline rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +cinnoline rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of quinazoline rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,8-napthyhridine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,7-napththyridine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 1,5-napththridine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1,6-napthyridine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +2h-1,4-benzoxazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +1h-2,3-benzoxazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +2h-1,2-benzoxazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +4h-1,3-benzoxazine rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of anthracene rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +phenanthrene rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +phenalene rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +fluorene rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +carbazole rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of xanthene rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of acridine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +norpinane rings count | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of 7h-purine rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +number of steroid-ring-system rings | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain cyclopropane rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is spiropentane ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is cyclobutane ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain cyclopentane rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain furan rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain thiophene rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain pyrrole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 2h-pyrrole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is pyrazole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 2h-imidazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 1,2,4-triazole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 1,2-dithiole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 3h-1,2-oxathiole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain isoxazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain oxazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain thiazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is isothiazole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is benzene ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is cyclohexane ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 2h-pyran rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 4h-pyran rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 2h-pyran-2-one ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain pyridine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is pyridazine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is pyrimidine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is pyrazine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain piperazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 1,3,5-triazine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 6h-1,3-oxazine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 6h-1,2-oxazine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 1,2,4-oxadiazine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 1,3,5-oxadiazine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain morpholine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is azepine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain oxepin rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain thiepin rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 4h-1,2-diazepine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain indene rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 2h-indene ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain benzofuran rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is isobenzofuran ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is benzo-b-thiophene ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is indole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 3h-indole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1h-indole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain indazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is benzisoxazole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain benzoxazole rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 2,1-benzisoxazole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain naphthalene rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 2h-1-benzopyran ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is quinoline ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is isoquinoline ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is cinnoline ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain quinazoline rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 1,7-napththyridine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 1,6-napthyridine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is anthracene ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is phenanthrene ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain phenalene rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is fluorene ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is carbazole ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is xanthene ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is acridine ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +is norpinane ring present | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain 7h-purine rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1 +total number of single bonds | 16.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +total number of double bonds | 3.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +triple bonds count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of quadruple bonds | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +total number of quintuple bonds | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of hextuple bonds | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +total number of one and a half bonds | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +total number of two and a half bonds | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +three and a half bonds count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of four and a half bonds | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +five and a half bonds count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +aromatic bonds count | 11.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +ionic bonds count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of hydrogen bonds | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of three-center bonds | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +total number of dative one-electron bonds | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +dative two-electron bonds count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of zero-order bonds | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +bonds count | 30.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of rotable bonds | 3.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of valence electrons | 102.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +molecular mass | 0.0825 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +ratio of carbon atoms | 0.4138 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +percent of hydrogen atoms | 0.3103 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +percent of nitrogen atoms | 0.1034 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +oxygen atoms ratio | 0.1379 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +total number of carbon atoms | 12.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +hydrogen atoms count | 9.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of nitrogen atoms | 3.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +total number of oxygen atoms | 4.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +atoms count | 29.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of hydrogen bond acceptors | 5.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of hydrogen bond donors | 2.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +first PMI | 0.0045 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +second PMI | 0.0043 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +third principal moments ratio | 0.0048 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +the deviation of a surface or object from a perfect sphere | 0.5033 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +eccentricity of a molecule | 0.9770 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +first normalized principal moments ratio | 0.2130 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +2nd normalized principal moments ratio | 0.8863 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +radius of gyration of a molecule | 3.7664 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +spherocity index | 0.1431 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +unique canonical carbon rankings | 12.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of unique environments for hydrogen | 9.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of unique environments for nitrogen | 3.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +unique canonical oxygen rankings | 4.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +unique canonical phosphorus rankings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +unique canonical sulfur rankings | 1.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +unique canonical fluorine rankings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +unique canonical chlorine rankings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +unique canonical bromine rankings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +unique canonical iodine rankings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of CHO2 groups | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of CO groups | 1.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +ether group count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +alkanol group count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +thiol group count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of halogen groups | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +amine group count | 1.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +amide group count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of ketone groups | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is carboxyl group present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is carbonyl group present | 1.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain ether group | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain alkanol group | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain thiol group | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain halogen group | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is amine group present | 1.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain amide group | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is ketone group present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of cyclopropane rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +spiropentane rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +cyclobutane rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of cyclopentane rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of furan rings | 1.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of thiophene rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +pyrrole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +2h-pyrrole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 3h-pyrrole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of pyrazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +2h-imidazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,2,3-triazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,2,4-triazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,2-dithiole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,3-dithiole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of isoxazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +oxazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +thiazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +isothiazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,2,4-dioxazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,3-oxathiole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of benzene rings | 1.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +cyclohexane rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +2h-pyran rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +4h-pyran rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,2-dioxin rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,3-dioxin rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +pyridine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +pyridazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of pyrimidine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +pyrazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +piperazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,3,5-triazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,2,4-triazine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,2,3-triazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +4h-1,2-oxazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +2h-1,3-oxazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +6h-1,3-oxazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,4-oxazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +4h-1,4-oxazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of morpholine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of azepine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of oxepin rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of thiepin rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +4h-1,2-diazepine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of indene rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +2h-indene rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +benzofuran rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of isobenzofuran rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +benzo-b-thiophene rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +benzo-c-thiophene rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +indole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 3h-indole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1h-indole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of indazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +benzisoxazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +benzoxazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +2,1-benzisoxazole rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +naphthalene rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of octahydronaphthalene rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +2h-1-benzopyran rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of quinoline rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +isoquinoline rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +cinnoline rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +quinazoline rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,8-napthyhridine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +1,7-napththyridine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,5-napththridine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1,6-napthyridine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +anthracene rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of phenanthrene rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +phenalene rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +fluorene rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of carbazole rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of xanthene rings | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +acridine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +norpinane rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +7h-purine rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +steroid-ring-system rings count | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is cyclopropane ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is spiropentane ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is cyclopentane ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain furan rin | 1.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is thiophene ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain pyrrole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 2h-pyrrole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 3h-pyrrole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is pyrazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 2h-imidazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,2,4-triazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,2-dithiole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is isoxazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is oxazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain thiazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain isothiazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,3-oxathiole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is benzene ring present | 1.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is pyridine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain pyridazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain pyrimidine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain pyrazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain piperazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,3,5-triazine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,2,4-triazine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,2,3-triazine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is morpholine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is azepine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is oxepin ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is thiepin ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is indene ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain benzofuran rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is isobenzofuran ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is benzo-b-thiophene ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is indole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1h-indole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain indazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain benzisoxazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain benzoxazole rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is naphthalene ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is octahydronaphthalene ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is quinoline ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain cinnoline rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is quinazoline ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain anthracene rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is phenalene ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain fluorene rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is carbazole ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is xanthene ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is acridine ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +is norpinane ring present | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1 +number of single bonds | 25.0000 | CCC1CCNCC1N +number of double bonds | 0.0000 | CCC1CCNCC1N +total number of triple bonds | 0.0000 | CCC1CCNCC1N +total number of quadruple bonds | 0.0000 | CCC1CCNCC1N +total number of quintuple bonds | 0.0000 | CCC1CCNCC1N +number of hextuple bonds | 0.0000 | CCC1CCNCC1N +total number of one and a half bonds | 0.0000 | CCC1CCNCC1N +total number of two and a half bonds | 0.0000 | CCC1CCNCC1N +three and a half bonds count | 0.0000 | CCC1CCNCC1N +four and a half bonds count | 0.0000 | CCC1CCNCC1N +total number of five and a half bonds | 0.0000 | CCC1CCNCC1N +aromatic bonds count | 0.0000 | CCC1CCNCC1N +ionic bonds count | 0.0000 | CCC1CCNCC1N +number of hydrogen bonds | 0.0000 | CCC1CCNCC1N +total number of three-center bonds | 0.0000 | CCC1CCNCC1N +number of dative one-electron bonds | 0.0000 | CCC1CCNCC1N +total number of dative two-electron bonds | 0.0000 | CCC1CCNCC1N +zero-order bonds count | 0.0000 | CCC1CCNCC1N +bonds count | 25.0000 | CCC1CCNCC1N +rotable bonds count | 3.0000 | CCC1CCNCC1N +total number of valence electrons | 54.0000 | CCC1CCNCC1N +molecular mass | 0.0353 | CCC1CCNCC1N +percent of carbon atoms | 0.2800 | CCC1CCNCC1N +percent of hydrogen atoms | 0.6400 | CCC1CCNCC1N +ratio of nitrogen atoms | 0.0800 | CCC1CCNCC1N +oxygen atoms ratio | 0.0000 | CCC1CCNCC1N +carbon atoms count | 7.0000 | CCC1CCNCC1N +total number of hydrogen atoms | 16.0000 | CCC1CCNCC1N +total number of nitrogen atoms | 2.0000 | CCC1CCNCC1N +total number of oxygen atoms | 0.0000 | CCC1CCNCC1N +atoms count | 25.0000 | CCC1CCNCC1N +number of hydrogen bond acceptors | 2.0000 | CCC1CCNCC1N +hydrogen bond donors count | 2.0000 | CCC1CCNCC1N +first PMI | 0.0011 | CCC1CCNCC1N +second principal moments ratio (PMI) | 0.0005 | CCC1CCNCC1N +third PMI | 0.0006 | CCC1CCNCC1N +asphericity of a molecule | 0.1496 | CCC1CCNCC1N +eccentricity of a molecule | 0.9086 | CCC1CCNCC1N +first NPR | 0.4176 | CCC1CCNCC1N +second normalized principal moments ratio | 0.8162 | CCC1CCNCC1N +root-mean-square distance of the atoms from its center of mass | 2.0630 | CCC1CCNCC1N +closeness to a perfect sphere | 0.4592 | CCC1CCNCC1N +unique canonical carbon rankings | 7.0000 | CCC1CCNCC1N +number of unique environments for hydrogen | 9.0000 | CCC1CCNCC1N +number of unique environments for nitrogen | 2.0000 | CCC1CCNCC1N +unique canonical oxygen rankings | 0.0000 | CCC1CCNCC1N +number of unique environments for phosphorus | 0.0000 | CCC1CCNCC1N +number of unique environments for sulfur | 0.0000 | CCC1CCNCC1N +unique canonical fluorine rankings | 0.0000 | CCC1CCNCC1N +number of unique environments for chlorine | 0.0000 | CCC1CCNCC1N +unique canonical bromine rankings | 0.0000 | CCC1CCNCC1N +unique canonical iodine rankings | 0.0000 | CCC1CCNCC1N +number of carboxyl groups | 0.0000 | CCC1CCNCC1N +carbonyl group count | 0.0000 | CCC1CCNCC1N +ether group count | 0.0000 | CCC1CCNCC1N +alkanol group count | 0.0000 | CCC1CCNCC1N +number of thiol groups | 0.0000 | CCC1CCNCC1N +halogen group count | 0.0000 | CCC1CCNCC1N +amine group count | 2.0000 | CCC1CCNCC1N +amide group count | 1.0000 | CCC1CCNCC1N +number of ketone groups | 0.0000 | CCC1CCNCC1N +does the molecule contain carboxyl group | 0.0000 | CCC1CCNCC1N +is carbonyl group present | 0.0000 | CCC1CCNCC1N +does the molecule contain ether group | 0.0000 | CCC1CCNCC1N +does the molecule contain alkanol group | 0.0000 | CCC1CCNCC1N +is thiol group present | 0.0000 | CCC1CCNCC1N +does the molecule contain halogen group | 0.0000 | CCC1CCNCC1N +does the molecule contain amine group | 1.0000 | CCC1CCNCC1N +is amide group present | 1.0000 | CCC1CCNCC1N +is ketone group present | 0.0000 | CCC1CCNCC1N +cyclopropane rings count | 0.0000 | CCC1CCNCC1N +number of spiropentane rings | 0.0000 | CCC1CCNCC1N +number of cyclobutane rings | 0.0000 | CCC1CCNCC1N +cyclopentane rings count | 0.0000 | CCC1CCNCC1N +furan rings count | 0.0000 | CCC1CCNCC1N +thiophene rings count | 0.0000 | CCC1CCNCC1N +pyrrole rings count | 0.0000 | CCC1CCNCC1N +2h-pyrrole rings count | 0.0000 | CCC1CCNCC1N +3h-pyrrole rings count | 0.0000 | CCC1CCNCC1N +number of pyrazole rings | 0.0000 | CCC1CCNCC1N +2h-imidazole rings count | 0.0000 | CCC1CCNCC1N +1,2,3-triazole rings count | 0.0000 | CCC1CCNCC1N +1,2,4-triazole rings count | 0.0000 | CCC1CCNCC1N +number of 1,2-dithiole rings | 0.0000 | CCC1CCNCC1N +1,3-dithiole rings count | 0.0000 | CCC1CCNCC1N +3h-1,2-oxathiole rings count | 0.0000 | CCC1CCNCC1N +isoxazole rings count | 0.0000 | CCC1CCNCC1N +number of oxazole rings | 0.0000 | CCC1CCNCC1N +number of thiazole rings | 0.0000 | CCC1CCNCC1N +isothiazole rings count | 0.0000 | CCC1CCNCC1N +1,2,3-oxadiazole rings count | 0.0000 | CCC1CCNCC1N +1,2,4-oxadiazole rings count | 0.0000 | CCC1CCNCC1N +number of 1,2,5-oxadiazole rings | 0.0000 | CCC1CCNCC1N +number of 1,3,4-oxadiazole rings | 0.0000 | CCC1CCNCC1N +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCC1CCNCC1N +1,2,3,5-oxatriazole rings count | 0.0000 | CCC1CCNCC1N +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCC1CCNCC1N +number of 1,2,4-dioxazole rings | 0.0000 | CCC1CCNCC1N +number of 1,3,2-dioxazole rings | 0.0000 | CCC1CCNCC1N +1,3,4-dioxazole rings count | 0.0000 | CCC1CCNCC1N +5h-1,2,5-oxathiazole rings count | 0.0000 | CCC1CCNCC1N +1,3-oxathiole rings count | 0.0000 | CCC1CCNCC1N +number of benzene rings | 0.0000 | CCC1CCNCC1N +cyclohexane rings count | 0.0000 | CCC1CCNCC1N +2h-pyran rings count | 0.0000 | CCC1CCNCC1N +4h-pyran rings count | 0.0000 | CCC1CCNCC1N +2h-pyran-2-one rings count | 0.0000 | CCC1CCNCC1N +4h-pyran-4-one rings count | 0.0000 | CCC1CCNCC1N +number of 1,2-dioxin rings | 0.0000 | CCC1CCNCC1N +1,3-dioxin rings count | 0.0000 | CCC1CCNCC1N +number of pyridine rings | 0.0000 | CCC1CCNCC1N +pyridazine rings count | 0.0000 | CCC1CCNCC1N +pyrimidine rings count | 0.0000 | CCC1CCNCC1N +pyrazine rings count | 0.0000 | CCC1CCNCC1N +piperazine rings count | 0.0000 | CCC1CCNCC1N +1,3,5-triazine rings count | 0.0000 | CCC1CCNCC1N +1,2,4-triazine rings count | 0.0000 | CCC1CCNCC1N +1,2,3-triazine rings count | 0.0000 | CCC1CCNCC1N +number of 4h-1,2-oxazine rings | 0.0000 | CCC1CCNCC1N +2h-1,3-oxazine rings count | 0.0000 | CCC1CCNCC1N +number of 6h-1,3-oxazine rings | 0.0000 | CCC1CCNCC1N +6h-1,2-oxazine rings count | 0.0000 | CCC1CCNCC1N +1,4-oxazine rings count | 0.0000 | CCC1CCNCC1N +2h-1,2-oxazine rings count | 0.0000 | CCC1CCNCC1N +number of 4h-1,4-oxazine rings | 0.0000 | CCC1CCNCC1N +number of 1,2,5-oxathiazine rings | 0.0000 | CCC1CCNCC1N +1,2,6-oxathiazine rings count | 0.0000 | CCC1CCNCC1N +1,2,4-oxadiazine rings count | 0.0000 | CCC1CCNCC1N +number of 1,3,5-oxadiazine rings | 0.0000 | CCC1CCNCC1N +number of morpholine rings | 0.0000 | CCC1CCNCC1N +number of azepine rings | 0.0000 | CCC1CCNCC1N +oxepin rings count | 0.0000 | CCC1CCNCC1N +thiepin rings count | 0.0000 | CCC1CCNCC1N +number of 4h-1,2-diazepine rings | 0.0000 | CCC1CCNCC1N +indene rings count | 0.0000 | CCC1CCNCC1N +number of 2h-indene rings | 0.0000 | CCC1CCNCC1N +number of benzofuran rings | 0.0000 | CCC1CCNCC1N +number of isobenzofuran rings | 0.0000 | CCC1CCNCC1N +number of benzo-b-thiophene rings | 0.0000 | CCC1CCNCC1N +benzo-c-thiophene rings count | 0.0000 | CCC1CCNCC1N +indole rings count | 0.0000 | CCC1CCNCC1N +number of 3h-indole rings | 0.0000 | CCC1CCNCC1N +number of 1h-indole rings | 0.0000 | CCC1CCNCC1N +cyclopenta-b-pyridine rings count | 0.0000 | CCC1CCNCC1N +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCC1CCNCC1N +indazole rings count | 0.0000 | CCC1CCNCC1N +benzisoxazole rings count | 0.0000 | CCC1CCNCC1N +number of benzoxazole rings | 0.0000 | CCC1CCNCC1N +number of 2,1-benzisoxazole rings | 0.0000 | CCC1CCNCC1N +number of naphthalene rings | 0.0000 | CCC1CCNCC1N +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCC1CCNCC1N +octahydronaphthalene rings count | 0.0000 | CCC1CCNCC1N +number of 2h-1-benzopyran rings | 0.0000 | CCC1CCNCC1N +2h-1-benzopyran-2-one rings count | 0.0000 | CCC1CCNCC1N +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCC1CCNCC1N +1h-2-benzopyran-1-one rings count | 0.0000 | CCC1CCNCC1N +3h-2-benzopyran-1-one rings count | 0.0000 | CCC1CCNCC1N +number of quinoline rings | 0.0000 | CCC1CCNCC1N +number of isoquinoline rings | 0.0000 | CCC1CCNCC1N +cinnoline rings count | 0.0000 | CCC1CCNCC1N +quinazoline rings count | 0.0000 | CCC1CCNCC1N +1,8-napthyhridine rings count | 0.0000 | CCC1CCNCC1N +number of 1,7-napththyridine rings | 0.0000 | CCC1CCNCC1N +1,5-napththridine rings count | 0.0000 | CCC1CCNCC1N +number of 1,6-napthyridine rings | 0.0000 | CCC1CCNCC1N +2h-1,3-benzoxazine rings count | 0.0000 | CCC1CCNCC1N +2h-1,4-benzoxazine rings count | 0.0000 | CCC1CCNCC1N +number of 1h-2,3-benzoxazine rings | 0.0000 | CCC1CCNCC1N +4h-3,1-benzoxazine rings count | 0.0000 | CCC1CCNCC1N +number of 2h-1,2-benzoxazine rings | 0.0000 | CCC1CCNCC1N +4h-1,3-benzoxazine rings count | 0.0000 | CCC1CCNCC1N +number of anthracene rings | 0.0000 | CCC1CCNCC1N +phenanthrene rings count | 0.0000 | CCC1CCNCC1N +number of phenalene rings | 0.0000 | CCC1CCNCC1N +number of fluorene rings | 0.0000 | CCC1CCNCC1N +number of carbazole rings | 0.0000 | CCC1CCNCC1N +number of xanthene rings | 0.0000 | CCC1CCNCC1N +number of acridine rings | 0.0000 | CCC1CCNCC1N +number of norpinane rings | 0.0000 | CCC1CCNCC1N +7h-purine rings count | 0.0000 | CCC1CCNCC1N +number of steroid-ring-system rings | 0.0000 | CCC1CCNCC1N +does the molecule contain cyclopropane rin | 0.0000 | CCC1CCNCC1N +does the molecule contain spiropentane rin | 0.0000 | CCC1CCNCC1N +is cyclobutane ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain cyclopentane rin | 0.0000 | CCC1CCNCC1N +does the molecule contain furan rin | 0.0000 | CCC1CCNCC1N +does the molecule contain thiophene rin | 0.0000 | CCC1CCNCC1N +does the molecule contain pyrrole rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 2h-pyrrole rin | 0.0000 | CCC1CCNCC1N +is 3h-pyrrole ring present | 0.0000 | CCC1CCNCC1N +is pyrazole ring present | 0.0000 | CCC1CCNCC1N +is 2h-imidazole ring present | 0.0000 | CCC1CCNCC1N +is 1,2,3-triazole ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,2-dithiole rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,3-dithiole rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCC1CCNCC1N +is isoxazole ring present | 0.0000 | CCC1CCNCC1N +is oxazole ring present | 0.0000 | CCC1CCNCC1N +is thiazole ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain isothiazole rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCC1CCNCC1N +is 1,2,4-oxadiazole ring present | 0.0000 | CCC1CCNCC1N +is 1,2,5-oxadiazole ring present | 0.0000 | CCC1CCNCC1N +is 1,3,4-oxadiazole ring present | 0.0000 | CCC1CCNCC1N +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCC1CCNCC1N +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCC1CCNCC1N +is benzene ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain cyclohexane rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 2h-pyran rin | 0.0000 | CCC1CCNCC1N +is 4h-pyran ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,2-dioxin rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,3-dioxin rin | 0.0000 | CCC1CCNCC1N +is pyridine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain pyridazine rin | 0.0000 | CCC1CCNCC1N +is pyrimidine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain pyrazine rin | 0.0000 | CCC1CCNCC1N +is piperazine ring present | 0.0000 | CCC1CCNCC1N +is 1,3,5-triazine ring present | 0.0000 | CCC1CCNCC1N +is 1,2,4-triazine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCC1CCNCC1N +is 4h-1,2-oxazine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCC1CCNCC1N +is 6h-1,3-oxazine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,4-oxazine rin | 0.0000 | CCC1CCNCC1N +is 2h-1,2-oxazine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCC1CCNCC1N +is 1,2,5-oxathiazine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCC1CCNCC1N +is 1,3,5-oxadiazine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain morpholine rin | 0.0000 | CCC1CCNCC1N +is azepine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain oxepin rin | 0.0000 | CCC1CCNCC1N +does the molecule contain thiepin rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCC1CCNCC1N +does the molecule contain indene rin | 0.0000 | CCC1CCNCC1N +is 2h-indene ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain benzofuran rin | 0.0000 | CCC1CCNCC1N +does the molecule contain isobenzofuran rin | 0.0000 | CCC1CCNCC1N +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCC1CCNCC1N +is benzo-c-thiophene ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain indole rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 3h-indole rin | 0.0000 | CCC1CCNCC1N +is 1h-indole ring present | 0.0000 | CCC1CCNCC1N +is cyclopenta-b-pyridine ring present | 0.0000 | CCC1CCNCC1N +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCC1CCNCC1N +is indazole ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain benzisoxazole rin | 0.0000 | CCC1CCNCC1N +is benzoxazole ring present | 0.0000 | CCC1CCNCC1N +is 2,1-benzisoxazole ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain naphthalene rin | 0.0000 | CCC1CCNCC1N +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain octahydronaphthalene rin | 0.0000 | CCC1CCNCC1N +is 2h-1-benzopyran ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCC1CCNCC1N +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCC1CCNCC1N +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCC1CCNCC1N +is quinoline ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain isoquinoline rin | 0.0000 | CCC1CCNCC1N +does the molecule contain cinnoline rin | 0.0000 | CCC1CCNCC1N +is quinazoline ring present | 0.0000 | CCC1CCNCC1N +is 1,8-napthyhridine ring present | 0.0000 | CCC1CCNCC1N +is 1,7-napththyridine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 1,5-napththridine rin | 0.0000 | CCC1CCNCC1N +is 1,6-napthyridine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCC1CCNCC1N +is 2h-1,4-benzoxazine ring present | 0.0000 | CCC1CCNCC1N +is 1h-2,3-benzoxazine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCC1CCNCC1N +is 2h-1,2-benzoxazine ring present | 0.0000 | CCC1CCNCC1N +is 4h-1,3-benzoxazine ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain anthracene rin | 0.0000 | CCC1CCNCC1N +does the molecule contain phenanthrene rin | 0.0000 | CCC1CCNCC1N +does the molecule contain phenalene rin | 0.0000 | CCC1CCNCC1N +is fluorene ring present | 0.0000 | CCC1CCNCC1N +is carbazole ring present | 0.0000 | CCC1CCNCC1N +does the molecule contain xanthene rin | 0.0000 | CCC1CCNCC1N +does the molecule contain acridine rin | 0.0000 | CCC1CCNCC1N +does the molecule contain norpinane rin | 0.0000 | CCC1CCNCC1N +does the molecule contain 7h-purine rin | 0.0000 | CCC1CCNCC1N +is steroid-ring-system ring present | 0.0000 | CCC1CCNCC1N +number of single bonds | 38.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of double bonds | 2.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +triple bonds count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +quadruple bonds count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of quintuple bonds | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +hextuple bonds count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +total number of one and a half bonds | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +total number of two and a half bonds | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +three and a half bonds count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +four and a half bonds count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of five and a half bonds | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of aromatic bonds | 10.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +ionic bonds count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +total number of hydrogen bonds | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of three-center bonds | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +dative one-electron bonds count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +dative two-electron bonds count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +total number of zero-order bonds | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of bonds | 50.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +rotable bonds count | 8.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +valence electrons count | 140.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +molecular mass | 0.1077 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +ratio of carbon atoms | 0.3333 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +ratio of hydrogen atoms | 0.4583 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +ratio of nitrogen atoms | 0.1250 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +percent of oxygen atoms | 0.0625 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +carbon atoms count | 16.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +total number of hydrogen atoms | 22.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +nitrogen atoms count | 6.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +oxygen atoms count | 3.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +total number of atoms | 48.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +hydrogen bond acceptors count | 8.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of hydrogen bond donors | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +first principal moments ratio | 0.0067 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +second PMI | 0.0084 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +third principal moments ratio | 0.0088 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +the deviation of a surface or object from a perfect sphere | 0.6119 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +eccentricity | 0.9843 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +first NPR | 0.1764 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +second normalized principal moments ratio | 0.9472 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +radius of gyration of a molecule | 4.4732 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +spherocity index | 0.1745 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +unique canonical carbon rankings | 14.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +unique canonical hydrogen rankings | 10.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of unique environments for nitrogen | 6.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of unique environments for oxygen | 3.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of unique environments for phosphorus | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +unique canonical sulfur rankings | 1.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of unique environments for fluorine | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of unique environments for chlorine | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +unique canonical bromine rankings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of unique environments for iodine | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of carboxyl groups | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of CO groups | 2.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +ether group count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of alkanol groups | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +thiol group count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +halogen group count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +amine group count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +amide group count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of ketone groups | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain carboxyl group | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain carbonyl group | 1.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain ether group | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is alkanol group present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is thiol group present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain halogen group | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is amine group present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is amide group present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is ketone group present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +cyclopropane rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of spiropentane rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +cyclobutane rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +cyclopentane rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of furan rings | 1.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +thiophene rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of pyrrole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 2h-pyrrole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 3h-pyrrole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of pyrazole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +2h-imidazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,2,3-triazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1,2,4-triazole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,2-dithiole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,3-dithiole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 3h-1,2-oxathiole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +isoxazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of oxazole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of thiazole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +isothiazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,2,3-oxadiazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,2,4-oxadiazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,2,5-oxadiazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1,3,4-oxadiazole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,2,3,4-oxatriazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,2,3,5-oxatriazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,2,4-dioxazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,3,2-dioxazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,3,4-dioxazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,3-oxathiole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +benzene rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +cyclohexane rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 2h-pyran rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +4h-pyran rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +2h-pyran-2-one rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +4h-pyran-4-one rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1,2-dioxin rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,3-dioxin rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of pyridine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of pyridazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +pyrimidine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +pyrazine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +piperazine rings count | 1.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1,3,5-triazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,2,4-triazine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1,2,3-triazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 4h-1,2-oxazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 2h-1,3-oxazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 6h-1,3-oxazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 6h-1,2-oxazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1,4-oxazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 2h-1,2-oxazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +4h-1,4-oxazine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,2,5-oxathiazine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1,2,6-oxathiazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,3,5-oxadiazine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of morpholine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of azepine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of oxepin rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +thiepin rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +4h-1,2-diazepine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of indene rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 2h-indene rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of benzofuran rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +isobenzofuran rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of benzo-b-thiophene rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of benzo-c-thiophene rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +indole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 3h-indole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1h-indole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of cyclopenta-b-pyridine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of indazole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +benzisoxazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +benzoxazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 2,1-benzisoxazole rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of naphthalene rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +octahydronaphthalene rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 2h-1-benzopyran rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +2h-1-benzopyran-2-one rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +quinoline rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of isoquinoline rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +cinnoline rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of quinazoline rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1,8-napthyhridine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1,7-napththyridine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1,5-napththridine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 1,6-napthyridine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +2h-1,4-benzoxazine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +1h-2,3-benzoxazine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +4h-3,1-benzoxazine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +2h-1,2-benzoxazine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +4h-1,3-benzoxazine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of anthracene rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of phenanthrene rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of phenalene rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of fluorene rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +carbazole rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +xanthene rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +acridine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +norpinane rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +7h-purine rings count | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +number of steroid-ring-system rings | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is cyclopropane ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is spiropentane ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is cyclobutane ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is cyclopentane ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is furan ring present | 1.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is thiophene ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is pyrrole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is pyrazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 2h-imidazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,2-dithiole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is isoxazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain oxazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is thiazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain isothiazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,2,5-oxadiazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,3,4-dioxazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,3-oxathiole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain benzene rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is cyclohexane ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 2h-pyran ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 4h-pyran rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 4h-pyran-4-one ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is pyridine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain pyridazine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain pyrimidine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is pyrazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain piperazine rin | 1.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,3,5-triazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,2,3-triazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 4h-1,2-oxazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 2h-1,3-oxazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 2h-1,2-oxazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 4h-1,4-oxazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,2,5-oxathiazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,2,6-oxathiazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,2,4-oxadiazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain morpholine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain azepine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain oxepin rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is thiepin ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 4h-1,2-diazepine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is indene ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 2h-indene rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain benzofuran rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain isobenzofuran rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is benzo-c-thiophene ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain indole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 3h-indole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1h-indole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is indazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is benzisoxazole ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain benzoxazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain naphthalene rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain quinoline rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain isoquinoline rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is cinnoline ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is quinazoline ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,8-napthyhridine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,7-napththyridine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 1,5-napththridine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is anthracene ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is phenanthrene ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is phenalene ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is fluorene ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain carbazole rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain xanthene rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain acridine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain norpinane rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +does the molecule contain 7h-purine rin | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +is steroid-ring-system ring present | 0.0000 | CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 +single bonds count | 14.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +total number of double bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +total number of triple bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of quadruple bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +total number of quintuple bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +hextuple bonds count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of one and a half bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +total number of two and a half bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +total number of three and a half bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of four and a half bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +total number of five and a half bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of aromatic bonds | 12.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of ionic bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +hydrogen bonds count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of three-center bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of dative one-electron bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +dative two-electron bonds count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of zero-order bonds | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of bonds | 26.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +rotable bonds count | 6.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +total number of valence electrons | 88.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +molecular weight | 0.0665 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +carbon atoms ratio | 0.4000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +percent of hydrogen atoms | 0.3200 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +percent of nitrogen atoms | 0.0800 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +oxygen atoms ratio | 0.2000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +carbon atoms count | 10.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +total number of hydrogen atoms | 8.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +nitrogen atoms count | 2.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +oxygen atoms count | 5.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +total number of atoms | 25.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +hydrogen bond acceptors count | 7.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +total number of hydrogen bond donors | 5.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1st principal moments ratio | 0.0028 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +second principal moments ratio (PMI) | 0.0022 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +third principal moments ratio | 0.0029 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +the deviation of a surface or object from a perfect sphere | 0.4758 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +eccentricity of a molecule | 0.9742 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +first normalized principal moments ratio | 0.2257 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +2nd normalized principal moments ratio | 0.7743 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +radius of gyration of a molecule | 3.1329 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +spherocity index of a molecule | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of unique environments for carbon | 10.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of unique environments for hydrogen | 8.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of unique environments for nitrogen | 2.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of unique environments for oxygen | 5.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of unique environments for phosphorus | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +unique canonical sulfur rankings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +unique canonical fluorine rankings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +unique canonical chlorine rankings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +unique canonical bromine rankings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +unique canonical iodine rankings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +carboxyl group count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of CO groups | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of C4H10O groups | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +alkanol group count | 5.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of HSR groups | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +halogen group count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +amine group count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of amide groups | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of ketone groups | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain carboxyl group | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is carbonyl group present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is ether group present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is alkanol group present | 1.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain thiol group | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is halogen group present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain amine group | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain amide group | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain ketone group | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of cyclopropane rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of spiropentane rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +cyclobutane rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +cyclopentane rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +furan rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +thiophene rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +pyrrole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 2h-pyrrole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 3h-pyrrole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +pyrazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +2h-imidazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,2,3-triazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,2,4-triazole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,2-dithiole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,3-dithiole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 3h-1,2-oxathiole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +isoxazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +oxazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +thiazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of isothiazole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,2,3-oxadiazole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,2,5-oxadiazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,3,4-oxadiazole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,2,3,4-oxatriazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,2,4-dioxazole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,3,2-dioxazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,3,4-dioxazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,3-oxathiole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of benzene rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +cyclohexane rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +2h-pyran rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +4h-pyran rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 2h-pyran-2-one rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 4h-pyran-4-one rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,2-dioxin rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,3-dioxin rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +pyridine rings count | 2.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of pyridazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of pyrimidine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of pyrazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +piperazine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,3,5-triazine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,2,4-triazine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,2,3-triazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 4h-1,2-oxazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +2h-1,3-oxazine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 6h-1,3-oxazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +6h-1,2-oxazine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,4-oxazine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +2h-1,2-oxazine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +4h-1,4-oxazine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,2,5-oxathiazine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,2,4-oxadiazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,3,5-oxadiazine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of morpholine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +azepine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +oxepin rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of thiepin rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +4h-1,2-diazepine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +indene rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +2h-indene rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of benzofuran rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +isobenzofuran rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of benzo-b-thiophene rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of benzo-c-thiophene rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of indole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +3h-indole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1h-indole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +cyclopenta-b-pyridine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of indazole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +benzisoxazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of benzoxazole rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +2,1-benzisoxazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of naphthalene rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +octahydronaphthalene rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 2h-1-benzopyran rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1h-2-benzopyran-1-one rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +3h-2-benzopyran-1-one rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +quinoline rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +isoquinoline rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +cinnoline rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of quinazoline rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,8-napthyhridine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +1,7-napththyridine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,5-napththridine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1,6-napthyridine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +4h-3,1-benzoxazine rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of anthracene rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +phenanthrene rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +phenalene rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +fluorene rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +carbazole rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of xanthene rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of acridine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +norpinane rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of 7h-purine rings | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +steroid-ring-system rings count | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is cyclopropane ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain spiropentane rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain cyclobutane rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain cyclopentane rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain furan rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is thiophene ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is pyrrole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is pyrazole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,2-dithiole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,3-dithiole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 3h-1,2-oxathiole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is isoxazole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain oxazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is thiazole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain isothiazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,2,3-oxadiazole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,3,4-oxadiazole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,2,4-dioxazole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is benzene ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain cyclohexane rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 2h-pyran rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 4h-pyran rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,2-dioxin ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain pyridine rin | 1.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain pyridazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is pyrimidine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain pyrazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is piperazine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,3,5-triazine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 2h-1,3-oxazine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 6h-1,3-oxazine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 6h-1,2-oxazine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,2,5-oxathiazine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,2,4-oxadiazine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is morpholine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain azepine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain oxepin rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain thiepin rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is indene ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 2h-indene rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is benzofuran ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is isobenzofuran ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is benzo-b-thiophene ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is indole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 3h-indole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1h-indole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is indazole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain benzisoxazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is benzoxazole ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is naphthalene ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 2h-1-benzopyran ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain quinoline rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is isoquinoline ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain cinnoline rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is quinazoline ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1,8-napthyhridine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is anthracene ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is phenanthrene ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain phenalene rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is fluorene ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain carbazole rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is xanthene ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is acridine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is norpinane ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +is 7h-purine ring present | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | Oc1ccnc(-c2nc(O)c(O)c(O)c2O)c1 +number of single bonds | 19.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +double bonds count | 4.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of triple bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of quadruple bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +total number of quintuple bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of hextuple bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +total number of one and a half bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of two and a half bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +total number of three and a half bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +total number of four and a half bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +total number of five and a half bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of aromatic bonds | 6.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of ionic bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +hydrogen bonds count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +three-center bonds count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +total number of dative one-electron bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of dative two-electron bonds | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +zero-order bonds count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +total number of bonds | 29.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +total number of rotable bonds | 1.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +total number of valence electrons | 84.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +mass of a molecule | 0.0637 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +percent of carbon atoms | 0.4815 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +hydrogen atoms ratio | 0.3704 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +ratio of nitrogen atoms | 0.0741 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +ratio of oxygen atoms | 0.0741 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +carbon atoms count | 13.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of hydrogen atoms | 10.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of nitrogen atoms | 2.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +oxygen atoms count | 2.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +total number of atoms | 27.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of hydrogen bond acceptors | 4.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +total number of hydrogen bond donors | 3.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +first PMI | 0.0028 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +second principal moments ratio (PMI) | 0.0019 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +2nd principal moments ratio (PMI) | 0.0025 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +the deviation of a surface or object from a perfect sphere | 0.4247 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +eccentricity | 0.9660 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +first normalized principal moments ratio | 0.2587 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +second normalized principal moments ratio | 0.7413 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +radius of gyration of a molecule | 3.0170 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +closeness to a perfect sphere | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of unique environments for carbon | 13.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +unique canonical hydrogen rankings | 10.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +unique canonical nitrogen rankings | 2.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of unique environments for oxygen | 2.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of unique environments for phosphorus | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of unique environments for sulfur | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +unique canonical fluorine rankings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +unique canonical chlorine rankings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of unique environments for bromine | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of unique environments for iodine | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of carboxyl groups | 1.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +carbonyl group count | 1.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of ether groups | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of alkanol groups | 1.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of thiol groups | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of halogen groups | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +amine group count | 2.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +amide group count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +ketone group count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain carboxyl group | 1.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is carbonyl group present | 1.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain ether group | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is alkanol group present | 1.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is thiol group present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain halogen group | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain amine group | 1.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is amide group present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain ketone group | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of cyclopropane rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +spiropentane rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of cyclobutane rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +cyclopentane rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of furan rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of thiophene rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +pyrrole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +2h-pyrrole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +3h-pyrrole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +pyrazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 2h-imidazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,2,3-triazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,2,4-triazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,2-dithiole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,3-dithiole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of isoxazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of oxazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +thiazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of isothiazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,3,2-dioxazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,3-oxathiole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of benzene rings | 1.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of cyclohexane rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 2h-pyran rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +4h-pyran rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +2h-pyran-2-one rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +4h-pyran-4-one rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,2-dioxin rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,3-dioxin rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +pyridine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +pyridazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +pyrimidine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +pyrazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +piperazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,3,5-triazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,2,4-triazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,2,3-triazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +4h-1,2-oxazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +6h-1,2-oxazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,4-oxazine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +4h-1,4-oxazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +morpholine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of azepine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +oxepin rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of thiepin rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +4h-1,2-diazepine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of indene rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 2h-indene rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of benzofuran rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of isobenzofuran rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of benzo-b-thiophene rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +benzo-c-thiophene rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +indole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 3h-indole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1h-indole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of indazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +benzisoxazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of benzoxazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +2,1-benzisoxazole rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of naphthalene rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of octahydronaphthalene rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +2h-1-benzopyran rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +quinoline rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +isoquinoline rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +cinnoline rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of quinazoline rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,8-napthyhridine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +1,7-napththyridine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,5-napththridine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1,6-napthyridine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +anthracene rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of phenanthrene rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of phenalene rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +fluorene rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of carbazole rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +xanthene rings count | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of acridine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of norpinane rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of 7h-purine rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +number of steroid-ring-system rings | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is cyclopropane ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is spiropentane ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is cyclobutane ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain furan rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is thiophene ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain pyrrole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 2h-pyrrole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 3h-pyrrole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is pyrazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,2,3-triazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is isoxazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is oxazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is thiazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is isothiazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,3-oxathiole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain benzene rin | 1.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is cyclohexane ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,2-dioxin ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is pyridine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is pyridazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is pyrimidine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is pyrazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is piperazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,2,3-triazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain morpholine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain azepine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is oxepin ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is thiepin ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain indene rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is benzofuran ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is isobenzofuran ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is benzo-b-thiophene ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is benzo-c-thiophene ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain indole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 3h-indole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1h-indole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is indazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is benzisoxazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is benzoxazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain naphthalene rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is octahydronaphthalene ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 2h-1-benzopyran ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is quinoline ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is isoquinoline ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is cinnoline ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain quinazoline rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1,5-napththridine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is anthracene ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is phenanthrene ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is phenalene ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is fluorene ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +is carbazole ring present | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain xanthene rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain acridine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain norpinane rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(O)C1=C2Nc3ccccc3C=C2C=CN1 +single bonds count | 13.0000 | C#CCCC(C#C)C#C +double bonds count | 0.0000 | C#CCCC(C#C)C#C +triple bonds count | 3.0000 | C#CCCC(C#C)C#C +total number of quadruple bonds | 0.0000 | C#CCCC(C#C)C#C +number of quintuple bonds | 0.0000 | C#CCCC(C#C)C#C +number of hextuple bonds | 0.0000 | C#CCCC(C#C)C#C +one and a half bonds count | 0.0000 | C#CCCC(C#C)C#C +total number of two and a half bonds | 0.0000 | C#CCCC(C#C)C#C +number of three and a half bonds | 0.0000 | C#CCCC(C#C)C#C +four and a half bonds count | 0.0000 | C#CCCC(C#C)C#C +total number of five and a half bonds | 0.0000 | C#CCCC(C#C)C#C +number of aromatic bonds | 0.0000 | C#CCCC(C#C)C#C +total number of ionic bonds | 0.0000 | C#CCCC(C#C)C#C +total number of hydrogen bonds | 0.0000 | C#CCCC(C#C)C#C +total number of three-center bonds | 0.0000 | C#CCCC(C#C)C#C +dative one-electron bonds count | 0.0000 | C#CCCC(C#C)C#C +total number of dative two-electron bonds | 0.0000 | C#CCCC(C#C)C#C +number of zero-order bonds | 0.0000 | C#CCCC(C#C)C#C +number of bonds | 16.0000 | C#CCCC(C#C)C#C +total number of rotable bonds | 2.0000 | C#CCCC(C#C)C#C +valence electrons count | 44.0000 | C#CCCC(C#C)C#C +molecular weight | 0.0318 | C#CCCC(C#C)C#C +percent of carbon atoms | 0.5294 | C#CCCC(C#C)C#C +hydrogen atoms ratio | 0.4706 | C#CCCC(C#C)C#C +ratio of nitrogen atoms | 0.0000 | C#CCCC(C#C)C#C +ratio of oxygen atoms | 0.0000 | C#CCCC(C#C)C#C +carbon atoms count | 9.0000 | C#CCCC(C#C)C#C +number of hydrogen atoms | 8.0000 | C#CCCC(C#C)C#C +number of nitrogen atoms | 0.0000 | C#CCCC(C#C)C#C +total number of oxygen atoms | 0.0000 | C#CCCC(C#C)C#C +atoms count | 17.0000 | C#CCCC(C#C)C#C +hydrogen bond acceptors count | 0.0000 | C#CCCC(C#C)C#C +total number of hydrogen bond donors | 0.0000 | C#CCCC(C#C)C#C +first principal moments ratio | 0.0012 | C#CCCC(C#C)C#C +second PMI | 0.0006 | C#CCCC(C#C)C#C +third PMI | 0.0008 | C#CCCC(C#C)C#C +the deviation of a surface or object from a perfect sphere | 0.2667 | C#CCCC(C#C)C#C +eccentricity | 0.9300 | C#CCCC(C#C)C#C +first NPR | 0.3677 | C#CCCC(C#C)C#C +2nd normalized principal moments ratio | 0.8024 | C#CCCC(C#C)C#C +RMS distance of the molecule's atoms from its center of mass | 2.3911 | C#CCCC(C#C)C#C +closeness to a perfect sphere | 0.4072 | C#CCCC(C#C)C#C +number of unique environments for carbon | 7.0000 | C#CCCC(C#C)C#C +number of unique environments for hydrogen | 5.0000 | C#CCCC(C#C)C#C +unique canonical nitrogen rankings | 0.0000 | C#CCCC(C#C)C#C +unique canonical oxygen rankings | 0.0000 | C#CCCC(C#C)C#C +number of unique environments for phosphorus | 0.0000 | C#CCCC(C#C)C#C +number of unique environments for sulfur | 0.0000 | C#CCCC(C#C)C#C +unique canonical fluorine rankings | 0.0000 | C#CCCC(C#C)C#C +number of unique environments for chlorine | 0.0000 | C#CCCC(C#C)C#C +unique canonical bromine rankings | 0.0000 | C#CCCC(C#C)C#C +unique canonical iodine rankings | 0.0000 | C#CCCC(C#C)C#C +carboxyl group count | 0.0000 | C#CCCC(C#C)C#C +carbonyl group count | 0.0000 | C#CCCC(C#C)C#C +number of C4H10O groups | 0.0000 | C#CCCC(C#C)C#C +alkanol group count | 0.0000 | C#CCCC(C#C)C#C +number of HSR groups | 0.0000 | C#CCCC(C#C)C#C +halogen group count | 0.0000 | C#CCCC(C#C)C#C +amine group count | 0.0000 | C#CCCC(C#C)C#C +amide group count | 0.0000 | C#CCCC(C#C)C#C +number of ketone groups | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain carboxyl group | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain carbonyl group | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain ether group | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain alkanol group | 0.0000 | C#CCCC(C#C)C#C +is thiol group present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain halogen group | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain amine group | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain amide group | 0.0000 | C#CCCC(C#C)C#C +is ketone group present | 0.0000 | C#CCCC(C#C)C#C +cyclopropane rings count | 0.0000 | C#CCCC(C#C)C#C +spiropentane rings count | 0.0000 | C#CCCC(C#C)C#C +number of cyclobutane rings | 0.0000 | C#CCCC(C#C)C#C +cyclopentane rings count | 0.0000 | C#CCCC(C#C)C#C +furan rings count | 0.0000 | C#CCCC(C#C)C#C +number of thiophene rings | 0.0000 | C#CCCC(C#C)C#C +number of pyrrole rings | 0.0000 | C#CCCC(C#C)C#C +number of 2h-pyrrole rings | 0.0000 | C#CCCC(C#C)C#C +number of 3h-pyrrole rings | 0.0000 | C#CCCC(C#C)C#C +number of pyrazole rings | 0.0000 | C#CCCC(C#C)C#C +2h-imidazole rings count | 0.0000 | C#CCCC(C#C)C#C +number of 1,2,3-triazole rings | 0.0000 | C#CCCC(C#C)C#C +1,2,4-triazole rings count | 0.0000 | C#CCCC(C#C)C#C +1,2-dithiole rings count | 0.0000 | C#CCCC(C#C)C#C +number of 1,3-dithiole rings | 0.0000 | C#CCCC(C#C)C#C +3h-1,2-oxathiole rings count | 0.0000 | C#CCCC(C#C)C#C +number of isoxazole rings | 0.0000 | C#CCCC(C#C)C#C +number of oxazole rings | 0.0000 | C#CCCC(C#C)C#C +number of thiazole rings | 0.0000 | C#CCCC(C#C)C#C +isothiazole rings count | 0.0000 | C#CCCC(C#C)C#C +1,2,3-oxadiazole rings count | 0.0000 | C#CCCC(C#C)C#C +1,2,4-oxadiazole rings count | 0.0000 | C#CCCC(C#C)C#C +1,2,5-oxadiazole rings count | 0.0000 | C#CCCC(C#C)C#C +1,3,4-oxadiazole rings count | 0.0000 | C#CCCC(C#C)C#C +1,2,3,4-oxatriazole rings count | 0.0000 | C#CCCC(C#C)C#C +number of 1,2,3,5-oxatriazole rings | 0.0000 | C#CCCC(C#C)C#C +3h-1,2,3-dioxazole rings count | 0.0000 | C#CCCC(C#C)C#C +1,2,4-dioxazole rings count | 0.0000 | C#CCCC(C#C)C#C +number of 1,3,2-dioxazole rings | 0.0000 | C#CCCC(C#C)C#C +1,3,4-dioxazole rings count | 0.0000 | C#CCCC(C#C)C#C +number of 5h-1,2,5-oxathiazole rings | 0.0000 | C#CCCC(C#C)C#C +number of 1,3-oxathiole rings | 0.0000 | C#CCCC(C#C)C#C +benzene rings count | 0.0000 | C#CCCC(C#C)C#C +cyclohexane rings count | 0.0000 | C#CCCC(C#C)C#C +2h-pyran rings count | 0.0000 | C#CCCC(C#C)C#C +number of 4h-pyran rings | 0.0000 | C#CCCC(C#C)C#C +2h-pyran-2-one rings count | 0.0000 | C#CCCC(C#C)C#C +number of 4h-pyran-4-one rings | 0.0000 | C#CCCC(C#C)C#C +1,2-dioxin rings count | 0.0000 | C#CCCC(C#C)C#C +1,3-dioxin rings count | 0.0000 | C#CCCC(C#C)C#C +number of pyridine rings | 0.0000 | C#CCCC(C#C)C#C +pyridazine rings count | 0.0000 | C#CCCC(C#C)C#C +number of pyrimidine rings | 0.0000 | C#CCCC(C#C)C#C +pyrazine rings count | 0.0000 | C#CCCC(C#C)C#C +number of piperazine rings | 0.0000 | C#CCCC(C#C)C#C +number of 1,3,5-triazine rings | 0.0000 | C#CCCC(C#C)C#C +1,2,4-triazine rings count | 0.0000 | C#CCCC(C#C)C#C +1,2,3-triazine rings count | 0.0000 | C#CCCC(C#C)C#C +number of 4h-1,2-oxazine rings | 0.0000 | C#CCCC(C#C)C#C +number of 2h-1,3-oxazine rings | 0.0000 | C#CCCC(C#C)C#C +number of 6h-1,3-oxazine rings | 0.0000 | C#CCCC(C#C)C#C +number of 6h-1,2-oxazine rings | 0.0000 | C#CCCC(C#C)C#C +1,4-oxazine rings count | 0.0000 | C#CCCC(C#C)C#C +2h-1,2-oxazine rings count | 0.0000 | C#CCCC(C#C)C#C +4h-1,4-oxazine rings count | 0.0000 | C#CCCC(C#C)C#C +1,2,5-oxathiazine rings count | 0.0000 | C#CCCC(C#C)C#C +1,2,6-oxathiazine rings count | 0.0000 | C#CCCC(C#C)C#C +number of 1,2,4-oxadiazine rings | 0.0000 | C#CCCC(C#C)C#C +1,3,5-oxadiazine rings count | 0.0000 | C#CCCC(C#C)C#C +number of morpholine rings | 0.0000 | C#CCCC(C#C)C#C +number of azepine rings | 0.0000 | C#CCCC(C#C)C#C +number of oxepin rings | 0.0000 | C#CCCC(C#C)C#C +number of thiepin rings | 0.0000 | C#CCCC(C#C)C#C +number of 4h-1,2-diazepine rings | 0.0000 | C#CCCC(C#C)C#C +number of indene rings | 0.0000 | C#CCCC(C#C)C#C +2h-indene rings count | 0.0000 | C#CCCC(C#C)C#C +benzofuran rings count | 0.0000 | C#CCCC(C#C)C#C +isobenzofuran rings count | 0.0000 | C#CCCC(C#C)C#C +benzo-b-thiophene rings count | 0.0000 | C#CCCC(C#C)C#C +benzo-c-thiophene rings count | 0.0000 | C#CCCC(C#C)C#C +number of indole rings | 0.0000 | C#CCCC(C#C)C#C +number of 3h-indole rings | 0.0000 | C#CCCC(C#C)C#C +1h-indole rings count | 0.0000 | C#CCCC(C#C)C#C +number of cyclopenta-b-pyridine rings | 0.0000 | C#CCCC(C#C)C#C +pyrano-3,4-b--pyrrole rings count | 0.0000 | C#CCCC(C#C)C#C +indazole rings count | 0.0000 | C#CCCC(C#C)C#C +number of benzisoxazole rings | 0.0000 | C#CCCC(C#C)C#C +number of benzoxazole rings | 0.0000 | C#CCCC(C#C)C#C +number of 2,1-benzisoxazole rings | 0.0000 | C#CCCC(C#C)C#C +naphthalene rings count | 0.0000 | C#CCCC(C#C)C#C +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | C#CCCC(C#C)C#C +number of octahydronaphthalene rings | 0.0000 | C#CCCC(C#C)C#C +2h-1-benzopyran rings count | 0.0000 | C#CCCC(C#C)C#C +2h-1-benzopyran-2-one rings count | 0.0000 | C#CCCC(C#C)C#C +4h-1-benzopyran-4-one rings count | 0.0000 | C#CCCC(C#C)C#C +1h-2-benzopyran-1-one rings count | 0.0000 | C#CCCC(C#C)C#C +number of 3h-2-benzopyran-1-one rings | 0.0000 | C#CCCC(C#C)C#C +quinoline rings count | 0.0000 | C#CCCC(C#C)C#C +number of isoquinoline rings | 0.0000 | C#CCCC(C#C)C#C +cinnoline rings count | 0.0000 | C#CCCC(C#C)C#C +quinazoline rings count | 0.0000 | C#CCCC(C#C)C#C +number of 1,8-napthyhridine rings | 0.0000 | C#CCCC(C#C)C#C +1,7-napththyridine rings count | 0.0000 | C#CCCC(C#C)C#C +number of 1,5-napththridine rings | 0.0000 | C#CCCC(C#C)C#C +1,6-napthyridine rings count | 0.0000 | C#CCCC(C#C)C#C +2h-1,3-benzoxazine rings count | 0.0000 | C#CCCC(C#C)C#C +number of 2h-1,4-benzoxazine rings | 0.0000 | C#CCCC(C#C)C#C +1h-2,3-benzoxazine rings count | 0.0000 | C#CCCC(C#C)C#C +4h-3,1-benzoxazine rings count | 0.0000 | C#CCCC(C#C)C#C +2h-1,2-benzoxazine rings count | 0.0000 | C#CCCC(C#C)C#C +4h-1,3-benzoxazine rings count | 0.0000 | C#CCCC(C#C)C#C +number of anthracene rings | 0.0000 | C#CCCC(C#C)C#C +phenanthrene rings count | 0.0000 | C#CCCC(C#C)C#C +phenalene rings count | 0.0000 | C#CCCC(C#C)C#C +fluorene rings count | 0.0000 | C#CCCC(C#C)C#C +number of carbazole rings | 0.0000 | C#CCCC(C#C)C#C +number of xanthene rings | 0.0000 | C#CCCC(C#C)C#C +number of acridine rings | 0.0000 | C#CCCC(C#C)C#C +number of norpinane rings | 0.0000 | C#CCCC(C#C)C#C +number of 7h-purine rings | 0.0000 | C#CCCC(C#C)C#C +number of steroid-ring-system rings | 0.0000 | C#CCCC(C#C)C#C +is cyclopropane ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain spiropentane rin | 0.0000 | C#CCCC(C#C)C#C +is cyclobutane ring present | 0.0000 | C#CCCC(C#C)C#C +is cyclopentane ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain furan rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain thiophene rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain pyrrole rin | 0.0000 | C#CCCC(C#C)C#C +is 2h-pyrrole ring present | 0.0000 | C#CCCC(C#C)C#C +is 3h-pyrrole ring present | 0.0000 | C#CCCC(C#C)C#C +is pyrazole ring present | 0.0000 | C#CCCC(C#C)C#C +is 2h-imidazole ring present | 0.0000 | C#CCCC(C#C)C#C +is 1,2,3-triazole ring present | 0.0000 | C#CCCC(C#C)C#C +is 1,2,4-triazole ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,2-dithiole rin | 0.0000 | C#CCCC(C#C)C#C +is 1,3-dithiole ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain isoxazole rin | 0.0000 | C#CCCC(C#C)C#C +is oxazole ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain thiazole rin | 0.0000 | C#CCCC(C#C)C#C +is isothiazole ring present | 0.0000 | C#CCCC(C#C)C#C +is 1,2,3-oxadiazole ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | C#CCCC(C#C)C#C +is 1,3,4-oxadiazole ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C#CCCC(C#C)C#C +is 1,2,3,5-oxatriazole ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C#CCCC(C#C)C#C +is 1,2,4-dioxazole ring present | 0.0000 | C#CCCC(C#C)C#C +is 1,3,2-dioxazole ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | C#CCCC(C#C)C#C +is 5h-1,2,5-oxathiazole ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,3-oxathiole rin | 0.0000 | C#CCCC(C#C)C#C +is benzene ring present | 0.0000 | C#CCCC(C#C)C#C +is cyclohexane ring present | 0.0000 | C#CCCC(C#C)C#C +is 2h-pyran ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 4h-pyran rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 2h-pyran-2-one rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 4h-pyran-4-one rin | 0.0000 | C#CCCC(C#C)C#C +is 1,2-dioxin ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,3-dioxin rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain pyridine rin | 0.0000 | C#CCCC(C#C)C#C +is pyridazine ring present | 0.0000 | C#CCCC(C#C)C#C +is pyrimidine ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain pyrazine rin | 0.0000 | C#CCCC(C#C)C#C +is piperazine ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,3,5-triazine rin | 0.0000 | C#CCCC(C#C)C#C +is 1,2,4-triazine ring present | 0.0000 | C#CCCC(C#C)C#C +is 1,2,3-triazine ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,4-oxazine rin | 0.0000 | C#CCCC(C#C)C#C +is 2h-1,2-oxazine ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | C#CCCC(C#C)C#C +is 1,2,4-oxadiazine ring present | 0.0000 | C#CCCC(C#C)C#C +is 1,3,5-oxadiazine ring present | 0.0000 | C#CCCC(C#C)C#C +is morpholine ring present | 0.0000 | C#CCCC(C#C)C#C +is azepine ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain oxepin rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain thiepin rin | 0.0000 | C#CCCC(C#C)C#C +is 4h-1,2-diazepine ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain indene rin | 0.0000 | C#CCCC(C#C)C#C +is 2h-indene ring present | 0.0000 | C#CCCC(C#C)C#C +is benzofuran ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain isobenzofuran rin | 0.0000 | C#CCCC(C#C)C#C +is benzo-b-thiophene ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain benzo-c-thiophene rin | 0.0000 | C#CCCC(C#C)C#C +is indole ring present | 0.0000 | C#CCCC(C#C)C#C +is 3h-indole ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1h-indole rin | 0.0000 | C#CCCC(C#C)C#C +is cyclopenta-b-pyridine ring present | 0.0000 | C#CCCC(C#C)C#C +is pyrano-3,4-b--pyrrole ring present | 0.0000 | C#CCCC(C#C)C#C +is indazole ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain benzisoxazole rin | 0.0000 | C#CCCC(C#C)C#C +is benzoxazole ring present | 0.0000 | C#CCCC(C#C)C#C +is 2,1-benzisoxazole ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain naphthalene rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | C#CCCC(C#C)C#C +is octahydronaphthalene ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 2h-1-benzopyran rin | 0.0000 | C#CCCC(C#C)C#C +is 2h-1-benzopyran-2-one ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | C#CCCC(C#C)C#C +is 1h-2-benzopyran-1-one ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | C#CCCC(C#C)C#C +is quinoline ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain isoquinoline rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain cinnoline rin | 0.0000 | C#CCCC(C#C)C#C +is quinazoline ring present | 0.0000 | C#CCCC(C#C)C#C +is 1,8-napthyhridine ring present | 0.0000 | C#CCCC(C#C)C#C +is 1,7-napththyridine ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,5-napththridine rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 1,6-napthyridine rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | C#CCCC(C#C)C#C +is 2h-1,4-benzoxazine ring present | 0.0000 | C#CCCC(C#C)C#C +is 1h-2,3-benzoxazine ring present | 0.0000 | C#CCCC(C#C)C#C +is 4h-3,1-benzoxazine ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | C#CCCC(C#C)C#C +is anthracene ring present | 0.0000 | C#CCCC(C#C)C#C +is phenanthrene ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain phenalene rin | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain fluorene rin | 0.0000 | C#CCCC(C#C)C#C +is carbazole ring present | 0.0000 | C#CCCC(C#C)C#C +is xanthene ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain acridine rin | 0.0000 | C#CCCC(C#C)C#C +is norpinane ring present | 0.0000 | C#CCCC(C#C)C#C +does the molecule contain 7h-purine rin | 0.0000 | C#CCCC(C#C)C#C +is steroid-ring-system ring present | 0.0000 | C#CCCC(C#C)C#C +single bonds count | 35.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +total number of double bonds | 4.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +total number of triple bonds | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +quadruple bonds count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +total number of quintuple bonds | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +hextuple bonds count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +total number of one and a half bonds | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of two and a half bonds | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of three and a half bonds | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of four and a half bonds | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of five and a half bonds | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +aromatic bonds count | 12.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +ionic bonds count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +hydrogen bonds count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +three-center bonds count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +total number of dative one-electron bonds | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of dative two-electron bonds | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of zero-order bonds | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +bonds count | 51.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +total number of rotable bonds | 7.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +total number of valence electrons | 148.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +molecular weight | 0.1149 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +carbon atoms ratio | 0.4082 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +ratio of hydrogen atoms | 0.4286 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +nitrogen atoms ratio | 0.0204 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +percent of oxygen atoms | 0.1224 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +total number of carbon atoms | 20.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +hydrogen atoms count | 21.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +total number of nitrogen atoms | 1.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of oxygen atoms | 6.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of atoms | 49.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of hydrogen bond acceptors | 6.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +hydrogen bond donors count | 1.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +first principal moments ratio | 0.0037 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +second principal moments ratio (PMI) | 0.0161 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +third principal moments ratio | 0.0161 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +the deviation of a surface or object from a perfect sphere | 0.7744 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +eccentricity of a molecule | 0.9986 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +first normalized principal moments ratio | 0.0530 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +2nd normalized principal moments ratio | 0.9916 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +RMS distance of the molecule's atoms from its center of mass | 5.7645 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +closeness to a perfect sphere | 0.0939 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +unique canonical carbon rankings | 16.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of unique environments for hydrogen | 11.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +unique canonical nitrogen rankings | 1.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of unique environments for oxygen | 5.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of unique environments for phosphorus | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +unique canonical sulfur rankings | 1.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +unique canonical fluorine rankings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of unique environments for chlorine | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of unique environments for bromine | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of unique environments for iodine | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of carboxyl groups | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of CO groups | 2.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of C4H10O groups | 1.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +alkanol group count | 1.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +thiol group count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of halogen groups | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +amine group count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +amide group count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +ketone group count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is carboxyl group present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain carbonyl group | 1.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is ether group present | 1.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is alkanol group present | 1.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain thiol group | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain halogen group | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain amine group | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is amide group present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain ketone group | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of cyclopropane rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of spiropentane rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +cyclobutane rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +cyclopentane rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of furan rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of thiophene rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of pyrrole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 2h-pyrrole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 3h-pyrrole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +pyrazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 2h-imidazole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,2,3-triazole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,2,4-triazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,2-dithiole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,3-dithiole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +3h-1,2-oxathiole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +isoxazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of oxazole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +thiazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +isothiazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,2,3-oxadiazole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,2,4-oxadiazole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,2,5-oxadiazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,3,4-oxadiazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,2,3,4-oxatriazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,2,3,5-oxatriazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +3h-1,2,3-dioxazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,2,4-dioxazole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,3,2-dioxazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,3,4-dioxazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,3-oxathiole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of benzene rings | 2.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +cyclohexane rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 2h-pyran rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 4h-pyran rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 2h-pyran-2-one rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +4h-pyran-4-one rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,2-dioxin rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,3-dioxin rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of pyridine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of pyridazine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of pyrimidine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of pyrazine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +piperazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,3,5-triazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,2,4-triazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,2,3-triazine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +4h-1,2-oxazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 2h-1,3-oxazine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +6h-1,3-oxazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +6h-1,2-oxazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,4-oxazine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 2h-1,2-oxazine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +4h-1,4-oxazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,2,5-oxathiazine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,2,6-oxathiazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,2,4-oxadiazine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,3,5-oxadiazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of morpholine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of azepine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of oxepin rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +thiepin rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +4h-1,2-diazepine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +indene rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 2h-indene rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +benzofuran rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of isobenzofuran rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of benzo-b-thiophene rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +benzo-c-thiophene rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +indole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 3h-indole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1h-indole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of cyclopenta-b-pyridine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of indazole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of benzisoxazole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +benzoxazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 2,1-benzisoxazole rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +naphthalene rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +octahydronaphthalene rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +2h-1-benzopyran rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1h-2-benzopyran-1-one rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +quinoline rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +isoquinoline rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +cinnoline rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +quinazoline rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,8-napthyhridine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,7-napththyridine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1,5-napththridine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 1,6-napthyridine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +2h-1,4-benzoxazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +1h-2,3-benzoxazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +2h-1,2-benzoxazine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of anthracene rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +phenanthrene rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +phenalene rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of fluorene rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +carbazole rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of xanthene rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +acridine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +norpinane rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +7h-purine rings count | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +number of steroid-ring-system rings | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain cyclopropane rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is spiropentane ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is cyclobutane ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain cyclopentane rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain furan rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is thiophene ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain pyrrole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 2h-pyrrole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 3h-pyrrole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain pyrazole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 2h-imidazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,2,3-triazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,2,4-triazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 3h-1,2-oxathiole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain isoxazole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain oxazole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is thiazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is isothiazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,2,3-oxadiazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,2,4-oxadiazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,3,4-oxadiazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,2,4-dioxazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,3,2-dioxazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,3,4-dioxazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,3-oxathiole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is benzene ring present | 1.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is cyclohexane ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 2h-pyran ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 4h-pyran rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 4h-pyran-4-one ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is pyridine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain pyridazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is pyrimidine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain pyrazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain piperazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,2,4-triazine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 4h-1,2-oxazine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 2h-1,3-oxazine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 6h-1,3-oxazine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 2h-1,2-oxazine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 4h-1,4-oxazine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,2,5-oxathiazine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is morpholine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain azepine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is oxepin ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is thiepin ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 4h-1,2-diazepine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain indene rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 2h-indene ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is benzofuran ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain isobenzofuran rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is indole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 3h-indole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1h-indole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is cyclopenta-b-pyridine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain indazole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain benzisoxazole rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is benzoxazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 2,1-benzisoxazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is naphthalene ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is octahydronaphthalene ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 2h-1-benzopyran ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain quinoline rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is isoquinoline ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is cinnoline ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is quinazoline ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,7-napththyridine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1,5-napththridine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is anthracene ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is phenanthrene ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is phenalene ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is fluorene ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is carbazole ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is xanthene ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +is acridine ring present | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain norpinane rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain 7h-purine rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +does the molecule contain steroid-ring-system rin | 0.0000 | CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1 +single bonds count | 10.0000 | CCn1ccc(=O)nc1 +total number of double bonds | 1.0000 | CCn1ccc(=O)nc1 +number of triple bonds | 0.0000 | CCn1ccc(=O)nc1 +number of quadruple bonds | 0.0000 | CCn1ccc(=O)nc1 +number of quintuple bonds | 0.0000 | CCn1ccc(=O)nc1 +total number of hextuple bonds | 0.0000 | CCn1ccc(=O)nc1 +one and a half bonds count | 0.0000 | CCn1ccc(=O)nc1 +two and a half bonds count | 0.0000 | CCn1ccc(=O)nc1 +total number of three and a half bonds | 0.0000 | CCn1ccc(=O)nc1 +four and a half bonds count | 0.0000 | CCn1ccc(=O)nc1 +five and a half bonds count | 0.0000 | CCn1ccc(=O)nc1 +aromatic bonds count | 6.0000 | CCn1ccc(=O)nc1 +total number of ionic bonds | 0.0000 | CCn1ccc(=O)nc1 +total number of hydrogen bonds | 0.0000 | CCn1ccc(=O)nc1 +total number of three-center bonds | 0.0000 | CCn1ccc(=O)nc1 +total number of dative one-electron bonds | 0.0000 | CCn1ccc(=O)nc1 +dative two-electron bonds count | 0.0000 | CCn1ccc(=O)nc1 +total number of zero-order bonds | 0.0000 | CCn1ccc(=O)nc1 +number of bonds | 17.0000 | CCn1ccc(=O)nc1 +rotable bonds count | 2.0000 | CCn1ccc(=O)nc1 +number of valence electrons | 48.0000 | CCn1ccc(=O)nc1 +mass of a molecule | 0.0342 | CCn1ccc(=O)nc1 +carbon atoms ratio | 0.3529 | CCn1ccc(=O)nc1 +ratio of hydrogen atoms | 0.4706 | CCn1ccc(=O)nc1 +nitrogen atoms ratio | 0.1176 | CCn1ccc(=O)nc1 +ratio of oxygen atoms | 0.0588 | CCn1ccc(=O)nc1 +number of carbon atoms | 6.0000 | CCn1ccc(=O)nc1 +hydrogen atoms count | 8.0000 | CCn1ccc(=O)nc1 +number of nitrogen atoms | 2.0000 | CCn1ccc(=O)nc1 +total number of oxygen atoms | 1.0000 | CCn1ccc(=O)nc1 +total number of atoms | 17.0000 | CCn1ccc(=O)nc1 +number of hydrogen bond acceptors | 3.0000 | CCn1ccc(=O)nc1 +total number of hydrogen bond donors | 0.0000 | CCn1ccc(=O)nc1 +1st principal moments ratio | 0.0006 | CCn1ccc(=O)nc1 +second principal moments ratio (PMI) | 0.0006 | CCn1ccc(=O)nc1 +third principal moments ratio | 0.0007 | CCn1ccc(=O)nc1 +asphericity of a molecule | 0.5128 | CCn1ccc(=O)nc1 +eccentricity of a molecule | 0.9794 | CCn1ccc(=O)nc1 +first normalized principal moments ratio | 0.2019 | CCn1ccc(=O)nc1 +2nd normalized principal moments ratio | 0.8789 | CCn1ccc(=O)nc1 +radius of gyration of a molecule | 2.1521 | CCn1ccc(=O)nc1 +spherocity index of a molecule | 0.2416 | CCn1ccc(=O)nc1 +unique canonical carbon rankings | 6.0000 | CCn1ccc(=O)nc1 +unique canonical hydrogen rankings | 5.0000 | CCn1ccc(=O)nc1 +unique canonical nitrogen rankings | 2.0000 | CCn1ccc(=O)nc1 +number of unique environments for oxygen | 1.0000 | CCn1ccc(=O)nc1 +number of unique environments for phosphorus | 0.0000 | CCn1ccc(=O)nc1 +number of unique environments for sulfur | 0.0000 | CCn1ccc(=O)nc1 +unique canonical fluorine rankings | 0.0000 | CCn1ccc(=O)nc1 +number of unique environments for chlorine | 0.0000 | CCn1ccc(=O)nc1 +unique canonical bromine rankings | 0.0000 | CCn1ccc(=O)nc1 +unique canonical iodine rankings | 0.0000 | CCn1ccc(=O)nc1 +carboxyl group count | 0.0000 | CCn1ccc(=O)nc1 +carbonyl group count | 0.0000 | CCn1ccc(=O)nc1 +number of C4H10O groups | 0.0000 | CCn1ccc(=O)nc1 +number of alkanol groups | 0.0000 | CCn1ccc(=O)nc1 +number of thiol groups | 0.0000 | CCn1ccc(=O)nc1 +number of halogen groups | 0.0000 | CCn1ccc(=O)nc1 +amine group count | 0.0000 | CCn1ccc(=O)nc1 +amide group count | 0.0000 | CCn1ccc(=O)nc1 +ketone group count | 0.0000 | CCn1ccc(=O)nc1 +is carboxyl group present | 0.0000 | CCn1ccc(=O)nc1 +is carbonyl group present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain ether group | 0.0000 | CCn1ccc(=O)nc1 +is alkanol group present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain thiol group | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain halogen group | 0.0000 | CCn1ccc(=O)nc1 +is amine group present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain amide group | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain ketone group | 0.0000 | CCn1ccc(=O)nc1 +cyclopropane rings count | 0.0000 | CCn1ccc(=O)nc1 +spiropentane rings count | 0.0000 | CCn1ccc(=O)nc1 +number of cyclobutane rings | 0.0000 | CCn1ccc(=O)nc1 +cyclopentane rings count | 0.0000 | CCn1ccc(=O)nc1 +number of furan rings | 0.0000 | CCn1ccc(=O)nc1 +number of thiophene rings | 0.0000 | CCn1ccc(=O)nc1 +pyrrole rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 2h-pyrrole rings | 0.0000 | CCn1ccc(=O)nc1 +number of 3h-pyrrole rings | 0.0000 | CCn1ccc(=O)nc1 +pyrazole rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 2h-imidazole rings | 0.0000 | CCn1ccc(=O)nc1 +1,2,3-triazole rings count | 0.0000 | CCn1ccc(=O)nc1 +1,2,4-triazole rings count | 0.0000 | CCn1ccc(=O)nc1 +1,2-dithiole rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 1,3-dithiole rings | 0.0000 | CCn1ccc(=O)nc1 +number of 3h-1,2-oxathiole rings | 0.0000 | CCn1ccc(=O)nc1 +number of isoxazole rings | 0.0000 | CCn1ccc(=O)nc1 +oxazole rings count | 0.0000 | CCn1ccc(=O)nc1 +number of thiazole rings | 0.0000 | CCn1ccc(=O)nc1 +number of isothiazole rings | 0.0000 | CCn1ccc(=O)nc1 +1,2,3-oxadiazole rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCn1ccc(=O)nc1 +1,2,5-oxadiazole rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 1,3,4-oxadiazole rings | 0.0000 | CCn1ccc(=O)nc1 +1,2,3,4-oxatriazole rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCn1ccc(=O)nc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCn1ccc(=O)nc1 +number of 1,2,4-dioxazole rings | 0.0000 | CCn1ccc(=O)nc1 +number of 1,3,2-dioxazole rings | 0.0000 | CCn1ccc(=O)nc1 +1,3,4-dioxazole rings count | 0.0000 | CCn1ccc(=O)nc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 1,3-oxathiole rings | 0.0000 | CCn1ccc(=O)nc1 +number of benzene rings | 0.0000 | CCn1ccc(=O)nc1 +number of cyclohexane rings | 0.0000 | CCn1ccc(=O)nc1 +number of 2h-pyran rings | 0.0000 | CCn1ccc(=O)nc1 +4h-pyran rings count | 0.0000 | CCn1ccc(=O)nc1 +2h-pyran-2-one rings count | 0.0000 | CCn1ccc(=O)nc1 +4h-pyran-4-one rings count | 0.0000 | CCn1ccc(=O)nc1 +1,2-dioxin rings count | 0.0000 | CCn1ccc(=O)nc1 +1,3-dioxin rings count | 0.0000 | CCn1ccc(=O)nc1 +number of pyridine rings | 0.0000 | CCn1ccc(=O)nc1 +number of pyridazine rings | 0.0000 | CCn1ccc(=O)nc1 +number of pyrimidine rings | 1.0000 | CCn1ccc(=O)nc1 +pyrazine rings count | 0.0000 | CCn1ccc(=O)nc1 +number of piperazine rings | 0.0000 | CCn1ccc(=O)nc1 +1,3,5-triazine rings count | 0.0000 | CCn1ccc(=O)nc1 +1,2,4-triazine rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 1,2,3-triazine rings | 0.0000 | CCn1ccc(=O)nc1 +4h-1,2-oxazine rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 2h-1,3-oxazine rings | 0.0000 | CCn1ccc(=O)nc1 +6h-1,3-oxazine rings count | 0.0000 | CCn1ccc(=O)nc1 +6h-1,2-oxazine rings count | 0.0000 | CCn1ccc(=O)nc1 +1,4-oxazine rings count | 0.0000 | CCn1ccc(=O)nc1 +2h-1,2-oxazine rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 4h-1,4-oxazine rings | 0.0000 | CCn1ccc(=O)nc1 +1,2,5-oxathiazine rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 1,2,6-oxathiazine rings | 0.0000 | CCn1ccc(=O)nc1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCn1ccc(=O)nc1 +number of 1,3,5-oxadiazine rings | 0.0000 | CCn1ccc(=O)nc1 +morpholine rings count | 0.0000 | CCn1ccc(=O)nc1 +number of azepine rings | 0.0000 | CCn1ccc(=O)nc1 +oxepin rings count | 0.0000 | CCn1ccc(=O)nc1 +thiepin rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 4h-1,2-diazepine rings | 0.0000 | CCn1ccc(=O)nc1 +number of indene rings | 0.0000 | CCn1ccc(=O)nc1 +number of 2h-indene rings | 0.0000 | CCn1ccc(=O)nc1 +benzofuran rings count | 0.0000 | CCn1ccc(=O)nc1 +isobenzofuran rings count | 0.0000 | CCn1ccc(=O)nc1 +benzo-b-thiophene rings count | 0.0000 | CCn1ccc(=O)nc1 +number of benzo-c-thiophene rings | 0.0000 | CCn1ccc(=O)nc1 +indole rings count | 0.0000 | CCn1ccc(=O)nc1 +3h-indole rings count | 0.0000 | CCn1ccc(=O)nc1 +1h-indole rings count | 0.0000 | CCn1ccc(=O)nc1 +cyclopenta-b-pyridine rings count | 0.0000 | CCn1ccc(=O)nc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCn1ccc(=O)nc1 +number of indazole rings | 0.0000 | CCn1ccc(=O)nc1 +benzisoxazole rings count | 0.0000 | CCn1ccc(=O)nc1 +benzoxazole rings count | 0.0000 | CCn1ccc(=O)nc1 +2,1-benzisoxazole rings count | 0.0000 | CCn1ccc(=O)nc1 +naphthalene rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCn1ccc(=O)nc1 +number of octahydronaphthalene rings | 0.0000 | CCn1ccc(=O)nc1 +number of 2h-1-benzopyran rings | 0.0000 | CCn1ccc(=O)nc1 +2h-1-benzopyran-2-one rings count | 0.0000 | CCn1ccc(=O)nc1 +4h-1-benzopyran-4-one rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCn1ccc(=O)nc1 +3h-2-benzopyran-1-one rings count | 0.0000 | CCn1ccc(=O)nc1 +quinoline rings count | 0.0000 | CCn1ccc(=O)nc1 +number of isoquinoline rings | 0.0000 | CCn1ccc(=O)nc1 +cinnoline rings count | 0.0000 | CCn1ccc(=O)nc1 +number of quinazoline rings | 0.0000 | CCn1ccc(=O)nc1 +number of 1,8-napthyhridine rings | 0.0000 | CCn1ccc(=O)nc1 +number of 1,7-napththyridine rings | 0.0000 | CCn1ccc(=O)nc1 +1,5-napththridine rings count | 0.0000 | CCn1ccc(=O)nc1 +1,6-napthyridine rings count | 0.0000 | CCn1ccc(=O)nc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CCn1ccc(=O)nc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CCn1ccc(=O)nc1 +1h-2,3-benzoxazine rings count | 0.0000 | CCn1ccc(=O)nc1 +4h-3,1-benzoxazine rings count | 0.0000 | CCn1ccc(=O)nc1 +2h-1,2-benzoxazine rings count | 0.0000 | CCn1ccc(=O)nc1 +4h-1,3-benzoxazine rings count | 0.0000 | CCn1ccc(=O)nc1 +anthracene rings count | 0.0000 | CCn1ccc(=O)nc1 +number of phenanthrene rings | 0.0000 | CCn1ccc(=O)nc1 +number of phenalene rings | 0.0000 | CCn1ccc(=O)nc1 +fluorene rings count | 0.0000 | CCn1ccc(=O)nc1 +number of carbazole rings | 0.0000 | CCn1ccc(=O)nc1 +number of xanthene rings | 0.0000 | CCn1ccc(=O)nc1 +acridine rings count | 0.0000 | CCn1ccc(=O)nc1 +number of norpinane rings | 0.0000 | CCn1ccc(=O)nc1 +7h-purine rings count | 0.0000 | CCn1ccc(=O)nc1 +number of steroid-ring-system rings | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain cyclopropane rin | 0.0000 | CCn1ccc(=O)nc1 +is spiropentane ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain cyclobutane rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain cyclopentane rin | 0.0000 | CCn1ccc(=O)nc1 +is furan ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain thiophene rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain pyrrole rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CCn1ccc(=O)nc1 +is 3h-pyrrole ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain pyrazole rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 2h-imidazole rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCn1ccc(=O)nc1 +is 1,2,4-triazole ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CCn1ccc(=O)nc1 +is 1,3-dithiole ring present | 0.0000 | CCn1ccc(=O)nc1 +is 3h-1,2-oxathiole ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain isoxazole rin | 0.0000 | CCn1ccc(=O)nc1 +is oxazole ring present | 0.0000 | CCn1ccc(=O)nc1 +is thiazole ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain isothiazole rin | 0.0000 | CCn1ccc(=O)nc1 +is 1,2,3-oxadiazole ring present | 0.0000 | CCn1ccc(=O)nc1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCn1ccc(=O)nc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCn1ccc(=O)nc1 +is 1,2,4-dioxazole ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCn1ccc(=O)nc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain benzene rin | 0.0000 | CCn1ccc(=O)nc1 +is cyclohexane ring present | 0.0000 | CCn1ccc(=O)nc1 +is 2h-pyran ring present | 0.0000 | CCn1ccc(=O)nc1 +is 4h-pyran ring present | 0.0000 | CCn1ccc(=O)nc1 +is 2h-pyran-2-one ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCn1ccc(=O)nc1 +is 1,2-dioxin ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCn1ccc(=O)nc1 +is pyridine ring present | 0.0000 | CCn1ccc(=O)nc1 +is pyridazine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain pyrimidine rin | 1.0000 | CCn1ccc(=O)nc1 +is pyrazine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain piperazine rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCn1ccc(=O)nc1 +is 1,2,3-triazine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCn1ccc(=O)nc1 +is 6h-1,3-oxazine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCn1ccc(=O)nc1 +is 1,4-oxazine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCn1ccc(=O)nc1 +is 4h-1,4-oxazine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCn1ccc(=O)nc1 +is 1,2,6-oxathiazine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCn1ccc(=O)nc1 +is morpholine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain azepine rin | 0.0000 | CCn1ccc(=O)nc1 +is oxepin ring present | 0.0000 | CCn1ccc(=O)nc1 +is thiepin ring present | 0.0000 | CCn1ccc(=O)nc1 +is 4h-1,2-diazepine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain indene rin | 0.0000 | CCn1ccc(=O)nc1 +is 2h-indene ring present | 0.0000 | CCn1ccc(=O)nc1 +is benzofuran ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain isobenzofuran rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCn1ccc(=O)nc1 +is benzo-c-thiophene ring present | 0.0000 | CCn1ccc(=O)nc1 +is indole ring present | 0.0000 | CCn1ccc(=O)nc1 +is 3h-indole ring present | 0.0000 | CCn1ccc(=O)nc1 +is 1h-indole ring present | 0.0000 | CCn1ccc(=O)nc1 +is cyclopenta-b-pyridine ring present | 0.0000 | CCn1ccc(=O)nc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCn1ccc(=O)nc1 +is indazole ring present | 0.0000 | CCn1ccc(=O)nc1 +is benzisoxazole ring present | 0.0000 | CCn1ccc(=O)nc1 +is benzoxazole ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCn1ccc(=O)nc1 +is naphthalene ring present | 0.0000 | CCn1ccc(=O)nc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCn1ccc(=O)nc1 +is octahydronaphthalene ring present | 0.0000 | CCn1ccc(=O)nc1 +is 2h-1-benzopyran ring present | 0.0000 | CCn1ccc(=O)nc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain quinoline rin | 0.0000 | CCn1ccc(=O)nc1 +is isoquinoline ring present | 0.0000 | CCn1ccc(=O)nc1 +is cinnoline ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain quinazoline rin | 0.0000 | CCn1ccc(=O)nc1 +is 1,8-napthyhridine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCn1ccc(=O)nc1 +is 1,5-napththridine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCn1ccc(=O)nc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCn1ccc(=O)nc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCn1ccc(=O)nc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CCn1ccc(=O)nc1 +is anthracene ring present | 0.0000 | CCn1ccc(=O)nc1 +is phenanthrene ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain phenalene rin | 0.0000 | CCn1ccc(=O)nc1 +is fluorene ring present | 0.0000 | CCn1ccc(=O)nc1 +is carbazole ring present | 0.0000 | CCn1ccc(=O)nc1 +is xanthene ring present | 0.0000 | CCn1ccc(=O)nc1 +does the molecule contain acridine rin | 0.0000 | CCn1ccc(=O)nc1 +is norpinane ring present | 0.0000 | CCn1ccc(=O)nc1 +is 7h-purine ring present | 0.0000 | CCn1ccc(=O)nc1 +is steroid-ring-system ring present | 0.0000 | CCn1ccc(=O)nc1 +single bonds count | 43.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +double bonds count | 2.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of triple bonds | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of quadruple bonds | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +quintuple bonds count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of hextuple bonds | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +one and a half bonds count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of two and a half bonds | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +total number of three and a half bonds | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +total number of four and a half bonds | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of five and a half bonds | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +total number of aromatic bonds | 11.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +ionic bonds count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +hydrogen bonds count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of three-center bonds | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +total number of dative one-electron bonds | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of dative two-electron bonds | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of zero-order bonds | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +total number of bonds | 56.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of rotable bonds | 8.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +total number of valence electrons | 150.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +molecular mass | 0.1239 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +ratio of carbon atoms | 0.3889 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +ratio of hydrogen atoms | 0.4815 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +nitrogen atoms ratio | 0.0370 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +percent of oxygen atoms | 0.0370 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of carbon atoms | 21.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +total number of hydrogen atoms | 26.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +total number of nitrogen atoms | 2.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of oxygen atoms | 2.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +total number of atoms | 54.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of hydrogen bond acceptors | 7.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +hydrogen bond donors count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +first PMI | 0.0110 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +second principal moments ratio (PMI) | 0.0083 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +third principal moments ratio | 0.0090 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +the geometric deviation of a TRISO particle from a perfect sphere | 0.2883 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +eccentricity | 0.9596 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +first normalized principal moments ratio | 0.2814 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +2nd normalized principal moments ratio | 0.9139 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +root-mean-square distance of the atoms from its center of mass | 4.3089 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +spherocity index | 0.2539 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +unique canonical carbon rankings | 18.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of unique environments for hydrogen | 8.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +unique canonical nitrogen rankings | 2.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of unique environments for oxygen | 2.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of unique environments for phosphorus | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of unique environments for sulfur | 3.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +unique canonical fluorine rankings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of unique environments for chlorine | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of unique environments for bromine | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +unique canonical iodine rankings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +carboxyl group count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of carbonyl groups | 2.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of C4H10O groups | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of alkanol groups | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +thiol group count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of halogen groups | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +amine group count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +amide group count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +ketone group count | 2.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is carboxyl group present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is carbonyl group present | 1.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is ether group present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain alkanol group | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is thiol group present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is halogen group present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is amine group present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is amide group present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is ketone group present | 1.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +cyclopropane rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of spiropentane rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of cyclobutane rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of cyclopentane rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of furan rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of thiophene rings | 1.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +pyrrole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 2h-pyrrole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +3h-pyrrole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of pyrazole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +2h-imidazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,2,3-triazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,2,4-triazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,2-dithiole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,3-dithiole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +3h-1,2-oxathiole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +isoxazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +oxazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +thiazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of isothiazole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,2,3-oxadiazole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,2,4-oxadiazole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,2,5-oxadiazole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,3,4-oxadiazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,2,3,4-oxatriazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,2,3,5-oxatriazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,2,4-dioxazole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,3,2-dioxazole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,3,4-dioxazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,3-oxathiole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +benzene rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +cyclohexane rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 2h-pyran rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 4h-pyran rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 2h-pyran-2-one rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 4h-pyran-4-one rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,2-dioxin rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,3-dioxin rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +pyridine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of pyridazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +pyrimidine rings count | 1.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +pyrazine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +piperazine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,3,5-triazine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,2,4-triazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,2,3-triazine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 4h-1,2-oxazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +2h-1,3-oxazine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 6h-1,3-oxazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 6h-1,2-oxazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,4-oxazine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 2h-1,2-oxazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +4h-1,4-oxazine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,2,5-oxathiazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,2,6-oxathiazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,2,4-oxadiazine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,3,5-oxadiazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +morpholine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +azepine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of oxepin rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of thiepin rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +4h-1,2-diazepine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of indene rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +2h-indene rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of benzofuran rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of isobenzofuran rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +benzo-b-thiophene rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +benzo-c-thiophene rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +indole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 3h-indole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1h-indole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +cyclopenta-b-pyridine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of indazole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of benzisoxazole rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +benzoxazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +2,1-benzisoxazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of naphthalene rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +octahydronaphthalene rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 2h-1-benzopyran rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +2h-1-benzopyran-2-one rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1h-2-benzopyran-1-one rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +quinoline rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +isoquinoline rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of cinnoline rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +quinazoline rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,8-napthyhridine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,7-napththyridine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +1,5-napththridine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1,6-napthyridine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +2h-1,3-benzoxazine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 2h-1,4-benzoxazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 1h-2,3-benzoxazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of 4h-3,1-benzoxazine rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +2h-1,2-benzoxazine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +4h-1,3-benzoxazine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +anthracene rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of phenanthrene rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of phenalene rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of fluorene rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +carbazole rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of xanthene rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +acridine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of norpinane rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +7h-purine rings count | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +number of steroid-ring-system rings | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is cyclopropane ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain spiropentane rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain cyclobutane rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain cyclopentane rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain furan rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is thiophene ring present | 1.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain pyrrole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 2h-pyrrole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 3h-pyrrole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain pyrazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 2h-imidazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1,2,3-triazole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,2-dithiole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,3-dithiole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain isoxazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain oxazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain thiazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is isothiazole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1,2,4-oxadiazole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1,3,4-oxadiazole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1,3-oxathiole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is benzene ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is cyclohexane ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 2h-pyran rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 4h-pyran ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 2h-pyran-2-one ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1,2-dioxin ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,3-dioxin rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is pyridine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain pyridazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is pyrimidine ring present | 1.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is pyrazine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is piperazine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1,2,3-triazine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 4h-1,2-oxazine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 6h-1,2-oxazine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,4-oxazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 2h-1,2-oxazine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1,2,5-oxathiazine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1,3,5-oxadiazine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain morpholine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is azepine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is oxepin ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is thiepin ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 4h-1,2-diazepine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is indene ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 2h-indene ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain benzofuran rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is isobenzofuran ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is benzo-c-thiophene ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is indole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 3h-indole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1h-indole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is indazole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is benzisoxazole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is benzoxazole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 2,1-benzisoxazole ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is naphthalene ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is octahydronaphthalene ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 2h-1-benzopyran ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is quinoline ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is isoquinoline ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is cinnoline ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain quinazoline rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1,7-napththyridine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 1,5-napththridine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 2h-1,3-benzoxazine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 2h-1,4-benzoxazine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 2h-1,2-benzoxazine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain anthracene rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is phenanthrene ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is phenalene ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is fluorene ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain carbazole rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is xanthene ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +does the molecule contain acridine rin | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is norpinane ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is 7h-purine ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +is steroid-ring-system ring present | 0.0000 | CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2 +single bonds count | 55.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +double bonds count | 5.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of triple bonds | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +quadruple bonds count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of quintuple bonds | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +total number of hextuple bonds | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +one and a half bonds count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +two and a half bonds count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +three and a half bonds count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +total number of four and a half bonds | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +five and a half bonds count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +aromatic bonds count | 12.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +ionic bonds count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +total number of hydrogen bonds | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +total number of three-center bonds | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +dative one-electron bonds count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +dative two-electron bonds count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +zero-order bonds count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of bonds | 72.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +rotable bonds count | 15.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +total number of valence electrons | 190.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +mass of a molecule | 0.1482 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +ratio of carbon atoms | 0.3714 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +percent of hydrogen atoms | 0.5000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +nitrogen atoms ratio | 0.0286 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +ratio of oxygen atoms | 0.0714 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +total number of carbon atoms | 26.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +total number of hydrogen atoms | 35.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +total number of nitrogen atoms | 2.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +oxygen atoms count | 5.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of atoms | 70.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of hydrogen bond acceptors | 5.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of hydrogen bond donors | 1.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +first principal moments ratio | 0.0176 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +second PMI | 0.0105 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +third principal moments ratio | 0.0126 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +asphericity of a molecule | 0.5502 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +eccentricity of a molecule | 0.9463 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +first NPR | 0.3233 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +2nd normalized principal moments ratio | 0.8281 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +radius of gyration of a molecule | 4.6095 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +spherocity index | 0.1959 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of unique environments for carbon | 14.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +unique canonical hydrogen rankings | 13.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +unique canonical nitrogen rankings | 2.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of unique environments for oxygen | 4.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +unique canonical phosphorus rankings | 1.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of unique environments for sulfur | 1.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of unique environments for fluorine | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of unique environments for chlorine | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +unique canonical bromine rankings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +unique canonical iodine rankings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of carboxyl groups | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +carbonyl group count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of ether groups | 1.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +alkanol group count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of HSR groups | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +halogen group count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +amine group count | 1.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of amide groups | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of ketone groups | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is carboxyl group present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is carbonyl group present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is ether group present | 1.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is alkanol group present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is thiol group present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is halogen group present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is amine group present | 1.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain amide group | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is ketone group present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +cyclopropane rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +spiropentane rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +cyclobutane rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +cyclopentane rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of furan rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of thiophene rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +pyrrole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 2h-pyrrole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 3h-pyrrole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of pyrazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +2h-imidazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,2,3-triazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,2,4-triazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,2-dithiole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,3-dithiole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +3h-1,2-oxathiole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of isoxazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of oxazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +thiazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of isothiazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,2,3-oxadiazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,2,4-oxadiazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,2,5-oxadiazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,3,4-oxadiazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,2,4-dioxazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,3,2-dioxazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,3,4-dioxazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,3-oxathiole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +benzene rings count | 2.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +cyclohexane rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 2h-pyran rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +4h-pyran rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +2h-pyran-2-one rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 4h-pyran-4-one rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,2-dioxin rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,3-dioxin rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +pyridine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +pyridazine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of pyrimidine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +pyrazine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of piperazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,3,5-triazine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,2,4-triazine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,2,3-triazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 4h-1,2-oxazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 2h-1,3-oxazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 6h-1,3-oxazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 6h-1,2-oxazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,4-oxazine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 2h-1,2-oxazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +4h-1,4-oxazine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,2,6-oxathiazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,2,4-oxadiazine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +morpholine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of azepine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +oxepin rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +thiepin rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +4h-1,2-diazepine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of indene rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 2h-indene rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of benzofuran rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of isobenzofuran rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of benzo-b-thiophene rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of benzo-c-thiophene rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of indole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 3h-indole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1h-indole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of indazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +benzisoxazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +benzoxazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 2,1-benzisoxazole rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of naphthalene rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +octahydronaphthalene rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 2h-1-benzopyran rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of quinoline rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of isoquinoline rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of cinnoline rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of quinazoline rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +1,8-napthyhridine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,7-napththyridine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,5-napththridine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1,6-napthyridine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +4h-3,1-benzoxazine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +4h-1,3-benzoxazine rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of anthracene rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of phenanthrene rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +phenalene rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +fluorene rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +carbazole rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of xanthene rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of acridine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +norpinane rings count | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of 7h-purine rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +number of steroid-ring-system rings | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is cyclopropane ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is spiropentane ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain cyclobutane rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is cyclopentane ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain furan rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is thiophene ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain pyrrole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain pyrazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 2h-imidazole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,2,4-triazole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,3-dithiole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain isoxazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is oxazole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is thiazole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is isothiazole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,2,3-oxadiazole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,2,4-dioxazole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,3-oxathiole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is benzene ring present | 1.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is cyclohexane ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 2h-pyran ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 4h-pyran ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 2h-pyran-2-one ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,2-dioxin ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,3-dioxin ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain pyridine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is pyridazine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is pyrimidine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is pyrazine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain piperazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,3,5-triazine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 4h-1,2-oxazine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 6h-1,3-oxazine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,4-oxazine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 2h-1,2-oxazine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 4h-1,4-oxazine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain morpholine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain azepine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is oxepin ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is thiepin ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is indene ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 2h-indene rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain benzofuran rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain isobenzofuran rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is benzo-c-thiophene ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain indole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 3h-indole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1h-indole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain indazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain benzisoxazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is benzoxazole ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is naphthalene ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is octahydronaphthalene ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 2h-1-benzopyran ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain quinoline rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is isoquinoline ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain cinnoline rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain quinazoline rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,8-napthyhridine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,7-napththyridine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1,6-napthyridine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain anthracene rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain phenanthrene rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is phenalene ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +is fluorene ring present | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain carbazole rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain xanthene rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain acridine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain norpinane rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain 7h-purine rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 +single bonds count | 38.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of double bonds | 3.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of triple bonds | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of quadruple bonds | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of quintuple bonds | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +hextuple bonds count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +total number of one and a half bonds | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +two and a half bonds count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of three and a half bonds | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +four and a half bonds count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +five and a half bonds count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +total number of aromatic bonds | 12.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +ionic bonds count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +hydrogen bonds count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +total number of three-center bonds | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +total number of dative one-electron bonds | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +total number of dative two-electron bonds | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +zero-order bonds count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of bonds | 53.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of rotable bonds | 7.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +valence electrons count | 144.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +mass of a molecule | 0.1106 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +percent of carbon atoms | 0.3922 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +hydrogen atoms ratio | 0.4706 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +ratio of nitrogen atoms | 0.0392 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +ratio of oxygen atoms | 0.0784 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +carbon atoms count | 20.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +total number of hydrogen atoms | 24.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +nitrogen atoms count | 2.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +total number of oxygen atoms | 4.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of atoms | 51.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +hydrogen bond acceptors count | 4.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of hydrogen bond donors | 1.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +first principal moments ratio | 0.0059 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +2nd principal moments ratio | 0.0099 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +third PMI | 0.0104 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +asphericity of a molecule | 0.6562 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +eccentricity | 0.9913 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1st normalized principal moments ratio | 0.1313 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +second normalized principal moments ratio | 0.9437 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +root-mean-square distance of the atoms from its center of mass | 4.7474 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +closeness to a perfect sphere | 0.1489 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +unique canonical carbon rankings | 15.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +unique canonical hydrogen rankings | 11.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +unique canonical nitrogen rankings | 2.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of unique environments for oxygen | 3.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +unique canonical phosphorus rankings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of unique environments for sulfur | 1.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of unique environments for fluorine | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +unique canonical chlorine rankings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +unique canonical bromine rankings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +unique canonical iodine rankings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +carboxyl group count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of CO groups | 1.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of C4H10O groups | 1.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of alkanol groups | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +thiol group count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +halogen group count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +amine group count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +amide group count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +ketone group count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain carboxyl group | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is carbonyl group present | 1.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain ether group | 1.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is alkanol group present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain thiol group | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is halogen group present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is amine group present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is amide group present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is ketone group present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +cyclopropane rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of spiropentane rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +cyclobutane rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +cyclopentane rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of furan rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +thiophene rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of pyrrole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 2h-pyrrole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +3h-pyrrole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of pyrazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +2h-imidazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 1,2,3-triazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2,4-triazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2-dithiole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,3-dithiole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +isoxazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of oxazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +thiazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +isothiazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2,4-oxadiazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2,4-dioxazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,3,2-dioxazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 1,3-oxathiole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +benzene rings count | 2.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of cyclohexane rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 2h-pyran rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 4h-pyran rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +2h-pyran-2-one rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2-dioxin rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,3-dioxin rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +pyridine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +pyridazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of pyrimidine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of pyrazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +piperazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,3,5-triazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2,4-triazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2,3-triazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +2h-1,3-oxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +6h-1,3-oxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,4-oxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +2h-1,2-oxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +4h-1,4-oxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,2,6-oxathiazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,3,5-oxadiazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of morpholine rings | 1.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of azepine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +oxepin rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +thiepin rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of indene rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 2h-indene rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +benzofuran rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +isobenzofuran rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +benzo-b-thiophene rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of benzo-c-thiophene rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of indole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 3h-indole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 1h-indole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of indazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +benzisoxazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of benzoxazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +2,1-benzisoxazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of naphthalene rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of octahydronaphthalene rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +2h-1-benzopyran rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of quinoline rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +isoquinoline rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +cinnoline rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +quinazoline rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,7-napththyridine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +1,5-napththridine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of anthracene rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +phenanthrene rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of phenalene rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of fluorene rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of carbazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +xanthene rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +acridine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +norpinane rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of 7h-purine rings | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +steroid-ring-system rings count | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain cyclopropane rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is spiropentane ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is cyclobutane ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain cyclopentane rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain furan rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain thiophene rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is pyrrole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 2h-pyrrole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 3h-pyrrole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain pyrazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 2h-imidazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,2-dithiole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,3-dithiole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain isoxazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain oxazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain thiazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain isothiazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is benzene ring present | 1.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is cyclohexane ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 2h-pyran ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,3-dioxin ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain pyridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is pyridazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain pyrimidine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is piperazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,3,5-triazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain morpholine rin | 1.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain azepine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is oxepin ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is thiepin ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain indene rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain benzofuran rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is isobenzofuran ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is benzo-b-thiophene ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is benzo-c-thiophene ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is indole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 3h-indole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is indazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is benzisoxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is benzoxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain naphthalene rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is quinoline ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain isoquinoline rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain cinnoline rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain quinazoline rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,8-napthyhridine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1,5-napththridine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain anthracene rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is phenalene ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain fluorene rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain carbazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain xanthene rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +does the molecule contain acridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is norpinane ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is 7h-purine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +is steroid-ring-system ring present | 0.0000 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 +number of single bonds | 32.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +total number of double bonds | 2.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of triple bonds | 1.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +quadruple bonds count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of quintuple bonds | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of hextuple bonds | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of one and a half bonds | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +two and a half bonds count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +total number of three and a half bonds | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of four and a half bonds | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +total number of five and a half bonds | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +aromatic bonds count | 16.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +total number of ionic bonds | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of hydrogen bonds | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of three-center bonds | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +dative one-electron bonds count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +total number of dative two-electron bonds | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of zero-order bonds | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of bonds | 51.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +total number of rotable bonds | 5.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of valence electrons | 142.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +mass of a molecule | 0.1117 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +ratio of carbon atoms | 0.4375 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +hydrogen atoms ratio | 0.4167 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +nitrogen atoms ratio | 0.0833 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +oxygen atoms ratio | 0.0417 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of carbon atoms | 21.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +total number of hydrogen atoms | 20.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of nitrogen atoms | 4.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +oxygen atoms count | 2.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +total number of atoms | 48.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +hydrogen bond acceptors count | 6.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of hydrogen bond donors | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1st principal moments ratio | 0.0080 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +second principal moments ratio (PMI) | 0.0071 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +2nd principal moments ratio (PMI) | 0.0076 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +the geometric deviation of a TRISO particle from a perfect sphere | 0.5357 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +eccentricity | 0.9698 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +first NPR | 0.2438 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +second NPR | 0.9251 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +radius of gyration of a molecule | 4.1252 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +spherocity index | 0.2384 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +unique canonical carbon rankings | 19.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of unique environments for hydrogen | 10.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of unique environments for nitrogen | 4.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +unique canonical oxygen rankings | 2.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +unique canonical phosphorus rankings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of unique environments for sulfur | 1.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of unique environments for fluorine | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of unique environments for chlorine | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of unique environments for bromine | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +unique canonical iodine rankings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +carboxyl group count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +carbonyl group count | 1.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of C4H10O groups | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +alkanol group count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of thiol groups | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +halogen group count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +amine group count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +amide group count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of ketone groups | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain carboxyl group | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain carbonyl group | 1.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain ether group | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is alkanol group present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is thiol group present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is halogen group present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain amine group | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is amide group present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is ketone group present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +cyclopropane rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of spiropentane rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +cyclobutane rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +cyclopentane rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +furan rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of thiophene rings | 1.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of pyrrole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 2h-pyrrole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +3h-pyrrole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of pyrazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 2h-imidazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,2,3-triazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,2,4-triazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,2-dithiole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,3-dithiole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +3h-1,2-oxathiole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +isoxazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of oxazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of thiazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +isothiazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,2,3-oxadiazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,2,4-oxadiazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,2,5-oxadiazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,3,4-oxadiazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,2,4-dioxazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,3,2-dioxazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,3-oxathiole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of benzene rings | 1.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +cyclohexane rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +2h-pyran rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +4h-pyran rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +2h-pyran-2-one rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +4h-pyran-4-one rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,2-dioxin rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,3-dioxin rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of pyridine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +pyridazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of pyrimidine rings | 1.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +pyrazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of piperazine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,3,5-triazine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,2,4-triazine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,2,3-triazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +2h-1,3-oxazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +6h-1,3-oxazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,4-oxazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +2h-1,2-oxazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +4h-1,4-oxazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,2,5-oxathiazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,2,6-oxathiazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,2,4-oxadiazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +morpholine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +azepine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of oxepin rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +thiepin rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of indene rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +2h-indene rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of benzofuran rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of isobenzofuran rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of benzo-b-thiophene rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of benzo-c-thiophene rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of indole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +3h-indole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1h-indole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of indazole rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +benzisoxazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +benzoxazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +2,1-benzisoxazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +naphthalene rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of octahydronaphthalene rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 2h-1-benzopyran rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +quinoline rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +isoquinoline rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of cinnoline rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +quinazoline rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,8-napthyhridine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1,7-napththyridine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,5-napththridine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 1,6-napthyridine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +2h-1,3-benzoxazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +anthracene rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +phenanthrene rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of phenalene rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +fluorene rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +carbazole rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +xanthene rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of acridine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of norpinane rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +number of 7h-purine rings | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +steroid-ring-system rings count | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is cyclopropane ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is spiropentane ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain cyclobutane rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is cyclopentane ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain furan rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is thiophene ring present | 1.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain pyrrole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 3h-pyrrole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain pyrazole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,2,3-triazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain isoxazole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is oxazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain thiazole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is isothiazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain benzene rin | 1.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain cyclohexane rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 2h-pyran ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 4h-pyran ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 4h-pyran-4-one ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,3-dioxin ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is pyridine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is pyridazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is pyrimidine ring present | 1.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain pyrazine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is piperazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,3,5-triazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,2,3-triazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,4-oxazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is morpholine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain azepine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is oxepin ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is thiepin ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is indene ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 2h-indene rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is benzofuran ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is isobenzofuran ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is benzo-b-thiophene ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is benzo-c-thiophene ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is indole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 3h-indole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1h-indole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is indazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is benzisoxazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is benzoxazole ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain naphthalene rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain quinoline rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is isoquinoline ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is cinnoline ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is quinazoline ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,8-napthyhridine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,7-napththyridine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,5-napththridine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1,6-napthyridine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is anthracene ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is phenanthrene ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain phenalene rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain fluorene rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain carbazole rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is xanthene ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain acridine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +is norpinane ring present | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain 7h-purine rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 +total number of single bonds | 45.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +total number of double bonds | 3.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of triple bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +quadruple bonds count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of quintuple bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of hextuple bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of one and a half bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of two and a half bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of three and a half bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +total number of four and a half bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of five and a half bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +aromatic bonds count | 18.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of ionic bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of hydrogen bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +three-center bonds count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +total number of dative one-electron bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +total number of dative two-electron bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +total number of zero-order bonds | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +total number of bonds | 66.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +total number of rotable bonds | 6.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +valence electrons count | 182.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +mass of a molecule | 0.1427 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +ratio of carbon atoms | 0.4590 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +ratio of hydrogen atoms | 0.4098 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +ratio of nitrogen atoms | 0.0492 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +percent of oxygen atoms | 0.0656 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of carbon atoms | 28.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of hydrogen atoms | 25.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +nitrogen atoms count | 3.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +oxygen atoms count | 4.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +total number of atoms | 61.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +total number of hydrogen bond acceptors | 6.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +hydrogen bond donors count | 1.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +first PMI | 0.0205 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +second principal moments ratio (PMI) | 0.0073 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +third PMI | 0.0085 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +asphericity of a molecule | 0.1595 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +eccentricity of a molecule | 0.8288 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +first normalized principal moments ratio | 0.5595 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +second NPR | 0.8533 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +root-mean-square distance of the atoms from its center of mass | 4.0762 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +spherocity index of a molecule | 0.4159 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +unique canonical carbon rankings | 26.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +unique canonical hydrogen rankings | 17.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of unique environments for nitrogen | 3.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +unique canonical oxygen rankings | 4.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of unique environments for phosphorus | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of unique environments for sulfur | 1.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of unique environments for fluorine | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +unique canonical chlorine rankings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +unique canonical bromine rankings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of unique environments for iodine | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of CHO2 groups | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of CO groups | 2.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of C4H10O groups | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +alkanol group count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of HSR groups | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of halogen groups | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of amine groups | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of amide groups | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +ketone group count | 1.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is carboxyl group present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is carbonyl group present | 1.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is ether group present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain alkanol group | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain thiol group | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain halogen group | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain amine group | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain amide group | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is ketone group present | 1.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +cyclopropane rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of spiropentane rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of cyclobutane rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of cyclopentane rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of furan rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +thiophene rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of pyrrole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2h-pyrrole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 3h-pyrrole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of pyrazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2h-imidazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,2,3-triazole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,2,4-triazole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,2-dithiole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,3-dithiole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +3h-1,2-oxathiole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of isoxazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +oxazole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of thiazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of isothiazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,2,3-oxadiazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,2,5-oxadiazole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,3,4-oxadiazole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,3,2-dioxazole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,3-oxathiole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +benzene rings count | 3.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +cyclohexane rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2h-pyran rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +4h-pyran rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2h-pyran-2-one rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 4h-pyran-4-one rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,2-dioxin rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,3-dioxin rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +pyridine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of pyridazine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of pyrimidine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +pyrazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +piperazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,3,5-triazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,2,4-triazine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,2,3-triazine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +4h-1,2-oxazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +6h-1,2-oxazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,4-oxazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2h-1,2-oxazine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +4h-1,4-oxazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,2,5-oxathiazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,2,4-oxadiazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,3,5-oxadiazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +morpholine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +azepine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +oxepin rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of thiepin rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of indene rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2h-indene rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +benzofuran rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +isobenzofuran rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of benzo-b-thiophene rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of benzo-c-thiophene rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of indole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +3h-indole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1h-indole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +indazole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of benzisoxazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +benzoxazole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +naphthalene rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of octahydronaphthalene rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2h-1-benzopyran rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of quinoline rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of isoquinoline rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of cinnoline rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +quinazoline rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,8-napthyhridine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,7-napththyridine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 1,5-napththridine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1,6-napthyridine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of anthracene rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +phenanthrene rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of phenalene rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of fluorene rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +carbazole rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +xanthene rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of acridine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of norpinane rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of 7h-purine rings | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +steroid-ring-system rings count | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is cyclopropane ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is spiropentane ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain cyclobutane rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is cyclopentane ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is furan ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is thiophene ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain pyrrole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 2h-pyrrole ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain pyrazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 2h-imidazole ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,2-dithiole ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,3-dithiole ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is isoxazole ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain oxazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is thiazole ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is isothiazole ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain benzene rin | 1.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain cyclohexane rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 2h-pyran rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 2h-pyran-2-one ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 4h-pyran-4-one ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,2-dioxin ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,3-dioxin ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain pyridine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is pyridazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain pyrimidine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is pyrazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain piperazine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,2,4-triazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,2,3-triazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 2h-1,2-oxazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain morpholine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain azepine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain oxepin rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is thiepin ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is indene ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 2h-indene rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is benzofuran ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is isobenzofuran ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is benzo-b-thiophene ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is indole ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 3h-indole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1h-indole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain indazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain benzisoxazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain benzoxazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is naphthalene ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is octahydronaphthalene ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain quinoline rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain isoquinoline rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is cinnoline ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain quinazoline rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1,5-napththridine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is anthracene ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain phenanthrene rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is phenalene ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain fluorene rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is carbazole ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain xanthene rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain acridine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain norpinane rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +does the molecule contain 7h-purine rin | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +is steroid-ring-system ring present | 0.0000 | Cc1cc(C)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21 +number of single bonds | 19.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of double bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of triple bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +quadruple bonds count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +quintuple bonds count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of hextuple bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of one and a half bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of two and a half bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of three and a half bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of four and a half bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of five and a half bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +aromatic bonds count | 27.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of ionic bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of hydrogen bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of three-center bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of dative one-electron bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of dative two-electron bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of zero-order bonds | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of bonds | 46.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of rotable bonds | 3.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of valence electrons | 130.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +molecular weight | 0.1055 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +carbon atoms ratio | 0.5238 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +percent of hydrogen atoms | 0.3571 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +nitrogen atoms ratio | 0.0952 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +percent of oxygen atoms | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +carbon atoms count | 22.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of hydrogen atoms | 15.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of nitrogen atoms | 4.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of oxygen atoms | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +atoms count | 42.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of hydrogen bond acceptors | 4.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +hydrogen bond donors count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +first principal moments ratio | 0.0082 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +second PMI | 0.0059 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +2nd principal moments ratio (PMI) | 0.0069 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.3508 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +eccentricity of a molecule | 0.9614 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +first NPR | 0.2753 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +2nd normalized principal moments ratio | 0.8532 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +RMS distance of the molecule's atoms from its center of mass | 4.0129 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +closeness to a perfect sphere | 0.2005 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +unique canonical carbon rankings | 20.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of unique environments for hydrogen | 12.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of unique environments for nitrogen | 4.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of unique environments for oxygen | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of unique environments for phosphorus | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of unique environments for sulfur | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +unique canonical fluorine rankings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +unique canonical chlorine rankings | 1.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of unique environments for bromine | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of unique environments for iodine | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of carboxyl groups | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of CO groups | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +ether group count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of alkanol groups | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of HSR groups | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of halogen groups | 1.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of amine groups | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of amide groups | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +ketone group count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain carboxyl group | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain carbonyl group | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain ether group | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain alkanol group | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is thiol group present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is halogen group present | 1.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain amine group | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is amide group present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain ketone group | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +cyclopropane rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +spiropentane rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +cyclobutane rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of cyclopentane rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of furan rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of thiophene rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +pyrrole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +2h-pyrrole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +3h-pyrrole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of pyrazole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 2h-imidazole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,2,3-triazole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,2,4-triazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,2-dithiole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,3-dithiole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +3h-1,2-oxathiole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +isoxazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of oxazole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +thiazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +isothiazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,2,3-oxadiazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,2,5-oxadiazole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,3,4-oxadiazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +3h-1,2,3-dioxazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,2,4-dioxazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,3,2-dioxazole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,3,4-dioxazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,3-oxathiole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +benzene rings count | 3.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of cyclohexane rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 2h-pyran rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +4h-pyran rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +2h-pyran-2-one rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +4h-pyran-4-one rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,2-dioxin rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,3-dioxin rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +pyridine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of pyridazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of pyrimidine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +pyrazine rings count | 1.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of piperazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,3,5-triazine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,2,4-triazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,2,3-triazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +4h-1,2-oxazine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +2h-1,3-oxazine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 6h-1,3-oxazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 6h-1,2-oxazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,4-oxazine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 2h-1,2-oxazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +4h-1,4-oxazine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,2,5-oxathiazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,2,4-oxadiazine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,3,5-oxadiazine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of morpholine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of azepine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +oxepin rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of thiepin rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 4h-1,2-diazepine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of indene rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 2h-indene rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of benzofuran rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of isobenzofuran rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of benzo-b-thiophene rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of benzo-c-thiophene rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of indole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 3h-indole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1h-indole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +cyclopenta-b-pyridine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of indazole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +benzisoxazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +benzoxazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +2,1-benzisoxazole rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +naphthalene rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of octahydronaphthalene rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 2h-1-benzopyran rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +3h-2-benzopyran-1-one rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of quinoline rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +isoquinoline rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of cinnoline rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +quinazoline rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,8-napthyhridine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,7-napththyridine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 1,5-napththridine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1,6-napthyridine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +1h-2,3-benzoxazine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +4h-1,3-benzoxazine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +anthracene rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +phenanthrene rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +phenalene rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of fluorene rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of carbazole rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +xanthene rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +acridine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +norpinane rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +7h-purine rings count | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +number of steroid-ring-system rings | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain cyclopropane rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain spiropentane rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain cyclobutane rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is cyclopentane ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is furan ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is thiophene ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain pyrrole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is pyrazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 2h-imidazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,2,3-triazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,3-dithiole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 3h-1,2-oxathiole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is isoxazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain oxazole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain thiazole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is isothiazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,2,4-dioxazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,3,4-dioxazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain benzene rin | 1.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is cyclohexane ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 2h-pyran ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 4h-pyran rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 4h-pyran-4-one ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is pyridine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain pyridazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is pyrimidine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is pyrazine ring present | 1.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain piperazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,3,5-triazine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 4h-1,2-oxazine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 2h-1,3-oxazine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 6h-1,2-oxazine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,2,5-oxathiazine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,2,6-oxathiazine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,3,5-oxadiazine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is morpholine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is azepine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is oxepin ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is thiepin ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain indene rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 2h-indene rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain benzofuran rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is isobenzofuran ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is benzo-b-thiophene ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is benzo-c-thiophene ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain indole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 3h-indole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1h-indole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is indazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is benzisoxazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is benzoxazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 2,1-benzisoxazole ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is naphthalene ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is octahydronaphthalene ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is quinoline ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is isoquinoline ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is cinnoline ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is quinazoline ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,8-napthyhridine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,7-napththyridine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 1,6-napthyridine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain anthracene rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain phenanthrene rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain phenalene rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is fluorene ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain carbazole rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain xanthene rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is acridine ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain norpinane rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +does the molecule contain 7h-purine rin | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +is steroid-ring-system ring present | 0.0000 | Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)c1 +total number of single bonds | 57.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +total number of double bonds | 1.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of triple bonds | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +total number of quadruple bonds | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +quintuple bonds count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of hextuple bonds | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of one and a half bonds | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of two and a half bonds | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +total number of three and a half bonds | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +total number of four and a half bonds | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +total number of five and a half bonds | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +aromatic bonds count | 10.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +ionic bonds count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +total number of hydrogen bonds | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +three-center bonds count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +total number of dative one-electron bonds | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +dative two-electron bonds count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of zero-order bonds | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +bonds count | 68.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of rotable bonds | 10.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +total number of valence electrons | 164.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +molecular weight | 0.1178 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +carbon atoms ratio | 0.3538 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +ratio of hydrogen atoms | 0.5385 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +ratio of nitrogen atoms | 0.0769 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +oxygen atoms ratio | 0.0308 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +total number of carbon atoms | 23.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of hydrogen atoms | 35.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +total number of nitrogen atoms | 5.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of oxygen atoms | 2.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +atoms count | 65.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +total number of hydrogen bond acceptors | 6.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of hydrogen bond donors | 1.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1st principal moments ratio | 0.0140 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +2nd principal moments ratio | 0.0092 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +2nd principal moments ratio (PMI) | 0.0118 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +the deviation of a surface or object from a perfect sphere | 0.3291 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +eccentricity of a molecule | 0.9616 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +first normalized principal moments ratio | 0.2745 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +second normalized principal moments ratio | 0.7772 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +radius of gyration of a molecule | 4.8717 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +spherocity index | 0.1195 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of unique environments for carbon | 21.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of unique environments for hydrogen | 17.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of unique environments for nitrogen | 5.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of unique environments for oxygen | 2.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +unique canonical phosphorus rankings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +unique canonical sulfur rankings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of unique environments for fluorine | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of unique environments for chlorine | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +unique canonical bromine rankings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of unique environments for iodine | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of carboxyl groups | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of carbonyl groups | 1.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of C4H10O groups | 1.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +alkanol group count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of HSR groups | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +halogen group count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of amine groups | 1.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +amide group count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of ketone groups | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is carboxyl group present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is carbonyl group present | 1.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is ether group present | 1.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain alkanol group | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain thiol group | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain halogen group | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is amine group present | 1.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain amide group | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is ketone group present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +cyclopropane rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +spiropentane rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +cyclobutane rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of cyclopentane rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of furan rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +thiophene rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +pyrrole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 2h-pyrrole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +3h-pyrrole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of pyrazole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +2h-imidazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 1,2,3-triazole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 1,2,4-triazole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2-dithiole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 1,3-dithiole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 3h-1,2-oxathiole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of isoxazole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of oxazole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of thiazole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +isothiazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2,3-oxadiazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2,4-oxadiazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2,5-oxadiazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 1,3,4-oxadiazole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2,3,4-oxatriazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2,3,5-oxatriazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +3h-1,2,3-dioxazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2,4-dioxazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,3,2-dioxazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,3,4-dioxazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,3-oxathiole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +benzene rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of cyclohexane rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +2h-pyran rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +4h-pyran rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 2h-pyran-2-one rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +4h-pyran-4-one rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2-dioxin rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,3-dioxin rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +pyridine rings count | 1.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of pyridazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +pyrimidine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +pyrazine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of piperazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 1,3,5-triazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2,4-triazine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 1,2,3-triazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 4h-1,2-oxazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +2h-1,3-oxazine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +6h-1,3-oxazine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 6h-1,2-oxazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 1,4-oxazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 2h-1,2-oxazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 4h-1,4-oxazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2,5-oxathiazine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2,6-oxathiazine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2,4-oxadiazine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,3,5-oxadiazine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of morpholine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +azepine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of oxepin rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +thiepin rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +4h-1,2-diazepine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of indene rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +2h-indene rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of benzofuran rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +isobenzofuran rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +benzo-b-thiophene rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +benzo-c-thiophene rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of indole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +3h-indole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 1h-indole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of cyclopenta-b-pyridine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +indazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +benzisoxazole rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of benzoxazole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 2,1-benzisoxazole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of naphthalene rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of octahydronaphthalene rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 2h-1-benzopyran rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +2h-1-benzopyran-2-one rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +4h-1-benzopyran-4-one rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +quinoline rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +isoquinoline rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of cinnoline rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of quinazoline rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,8-napthyhridine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,7-napththyridine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 1,5-napththridine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +1,6-napthyridine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 2h-1,3-benzoxazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +2h-1,4-benzoxazine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 1h-2,3-benzoxazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 2h-1,2-benzoxazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +anthracene rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +phenanthrene rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +phenalene rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of fluorene rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of carbazole rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of xanthene rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of acridine rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +number of norpinane rings | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +7h-purine rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +steroid-ring-system rings count | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain cyclopropane rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is spiropentane ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain cyclobutane rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain cyclopentane rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is furan ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain thiophene rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain pyrrole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 2h-pyrrole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 3h-pyrrole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain pyrazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 2h-imidazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 3h-1,2-oxathiole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is isoxazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain oxazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is thiazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is isothiazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,3,4-oxadiazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,2,4-dioxazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,3,2-dioxazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,3-oxathiole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is benzene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is cyclohexane ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 2h-pyran ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 4h-pyran ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 2h-pyran-2-one ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 4h-pyran-4-one ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,2-dioxin ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,3-dioxin rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain pyridine rin | 1.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain pyridazine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain pyrimidine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is pyrazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain piperazine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,3,5-triazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,2,4-triazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,2,3-triazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 4h-1,2-oxazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 6h-1,3-oxazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 6h-1,2-oxazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,4-oxazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 4h-1,4-oxazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,2,4-oxadiazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,3,5-oxadiazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain morpholine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain azepine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is oxepin ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is thiepin ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 4h-1,2-diazepine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is indene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 2h-indene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is benzofuran ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain isobenzofuran rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is benzo-c-thiophene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is indole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 3h-indole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1h-indole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is cyclopenta-b-pyridine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is indazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is benzisoxazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain benzoxazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is naphthalene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is octahydronaphthalene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain quinoline rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is isoquinoline ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain cinnoline rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain quinazoline rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,8-napthyhridine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 1,5-napththridine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is anthracene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is phenanthrene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is phenalene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is fluorene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is carbazole ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is xanthene ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is acridine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain norpinane rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +is 7h-purine ring present | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +does the molecule contain steroid-ring-system rin | 0.0000 | COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 +single bonds count | 24.0000 | COc1ccc(COCCCO)cc1 +total number of double bonds | 0.0000 | COc1ccc(COCCCO)cc1 +triple bonds count | 0.0000 | COc1ccc(COCCCO)cc1 +quadruple bonds count | 0.0000 | COc1ccc(COCCCO)cc1 +quintuple bonds count | 0.0000 | COc1ccc(COCCCO)cc1 +total number of hextuple bonds | 0.0000 | COc1ccc(COCCCO)cc1 +one and a half bonds count | 0.0000 | COc1ccc(COCCCO)cc1 +total number of two and a half bonds | 0.0000 | COc1ccc(COCCCO)cc1 +number of three and a half bonds | 0.0000 | COc1ccc(COCCCO)cc1 +total number of four and a half bonds | 0.0000 | COc1ccc(COCCCO)cc1 +total number of five and a half bonds | 0.0000 | COc1ccc(COCCCO)cc1 +number of aromatic bonds | 6.0000 | COc1ccc(COCCCO)cc1 +total number of ionic bonds | 0.0000 | COc1ccc(COCCCO)cc1 +total number of hydrogen bonds | 0.0000 | COc1ccc(COCCCO)cc1 +three-center bonds count | 0.0000 | COc1ccc(COCCCO)cc1 +dative one-electron bonds count | 0.0000 | COc1ccc(COCCCO)cc1 +number of dative two-electron bonds | 0.0000 | COc1ccc(COCCCO)cc1 +number of zero-order bonds | 0.0000 | COc1ccc(COCCCO)cc1 +bonds count | 30.0000 | COc1ccc(COCCCO)cc1 +rotable bonds count | 8.0000 | COc1ccc(COCCCO)cc1 +valence electrons count | 78.0000 | COc1ccc(COCCCO)cc1 +mass of a molecule | 0.0550 | COc1ccc(COCCCO)cc1 +carbon atoms ratio | 0.3667 | COc1ccc(COCCCO)cc1 +hydrogen atoms ratio | 0.5333 | COc1ccc(COCCCO)cc1 +percent of nitrogen atoms | 0.0000 | COc1ccc(COCCCO)cc1 +percent of oxygen atoms | 0.1000 | COc1ccc(COCCCO)cc1 +total number of carbon atoms | 11.0000 | COc1ccc(COCCCO)cc1 +hydrogen atoms count | 16.0000 | COc1ccc(COCCCO)cc1 +total number of nitrogen atoms | 0.0000 | COc1ccc(COCCCO)cc1 +oxygen atoms count | 3.0000 | COc1ccc(COCCCO)cc1 +number of atoms | 30.0000 | COc1ccc(COCCCO)cc1 +total number of hydrogen bond acceptors | 3.0000 | COc1ccc(COCCCO)cc1 +total number of hydrogen bond donors | 1.0000 | COc1ccc(COCCCO)cc1 +first principal moments ratio | 0.0015 | COc1ccc(COCCCO)cc1 +second PMI | 0.0022 | COc1ccc(COCCCO)cc1 +third PMI | 0.0024 | COc1ccc(COCCCO)cc1 +asphericity of a molecule | 0.8170 | COc1ccc(COCCCO)cc1 +eccentricity | 0.9899 | COc1ccc(COCCCO)cc1 +first NPR | 0.1420 | COc1ccc(COCCCO)cc1 +2nd normalized principal moments ratio | 0.9133 | COc1ccc(COCCCO)cc1 +root-mean-square distance of the atoms from its center of mass | 3.2206 | COc1ccc(COCCCO)cc1 +spherocity index of a molecule | 0.1391 | COc1ccc(COCCCO)cc1 +unique canonical carbon rankings | 9.0000 | COc1ccc(COCCCO)cc1 +number of unique environments for hydrogen | 8.0000 | COc1ccc(COCCCO)cc1 +unique canonical nitrogen rankings | 0.0000 | COc1ccc(COCCCO)cc1 +unique canonical oxygen rankings | 3.0000 | COc1ccc(COCCCO)cc1 +unique canonical phosphorus rankings | 0.0000 | COc1ccc(COCCCO)cc1 +unique canonical sulfur rankings | 0.0000 | COc1ccc(COCCCO)cc1 +number of unique environments for fluorine | 0.0000 | COc1ccc(COCCCO)cc1 +number of unique environments for chlorine | 0.0000 | COc1ccc(COCCCO)cc1 +number of unique environments for bromine | 0.0000 | COc1ccc(COCCCO)cc1 +unique canonical iodine rankings | 0.0000 | COc1ccc(COCCCO)cc1 +carboxyl group count | 0.0000 | COc1ccc(COCCCO)cc1 +number of carbonyl groups | 0.0000 | COc1ccc(COCCCO)cc1 +ether group count | 2.0000 | COc1ccc(COCCCO)cc1 +number of alkanol groups | 1.0000 | COc1ccc(COCCCO)cc1 +number of HSR groups | 0.0000 | COc1ccc(COCCCO)cc1 +halogen group count | 0.0000 | COc1ccc(COCCCO)cc1 +number of amine groups | 0.0000 | COc1ccc(COCCCO)cc1 +number of amide groups | 0.0000 | COc1ccc(COCCCO)cc1 +ketone group count | 0.0000 | COc1ccc(COCCCO)cc1 +is carboxyl group present | 0.0000 | COc1ccc(COCCCO)cc1 +is carbonyl group present | 0.0000 | COc1ccc(COCCCO)cc1 +is ether group present | 1.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain alkanol group | 1.0000 | COc1ccc(COCCCO)cc1 +is thiol group present | 0.0000 | COc1ccc(COCCCO)cc1 +is halogen group present | 0.0000 | COc1ccc(COCCCO)cc1 +is amine group present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain amide group | 0.0000 | COc1ccc(COCCCO)cc1 +is ketone group present | 0.0000 | COc1ccc(COCCCO)cc1 +number of cyclopropane rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of spiropentane rings | 0.0000 | COc1ccc(COCCCO)cc1 +cyclobutane rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of cyclopentane rings | 0.0000 | COc1ccc(COCCCO)cc1 +furan rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of thiophene rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of pyrrole rings | 0.0000 | COc1ccc(COCCCO)cc1 +2h-pyrrole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 3h-pyrrole rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of pyrazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 2h-imidazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,2,3-triazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +1,2,4-triazole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +1,2-dithiole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,3-dithiole rings | 0.0000 | COc1ccc(COCCCO)cc1 +3h-1,2-oxathiole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of isoxazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of oxazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of thiazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +isothiazole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +1,2,3-oxadiazole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +1,2,5-oxadiazole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +1,3,2-dioxazole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +1,3,4-dioxazole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,3-oxathiole rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of benzene rings | 1.0000 | COc1ccc(COCCCO)cc1 +number of cyclohexane rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 2h-pyran rings | 0.0000 | COc1ccc(COCCCO)cc1 +4h-pyran rings count | 0.0000 | COc1ccc(COCCCO)cc1 +2h-pyran-2-one rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 4h-pyran-4-one rings | 0.0000 | COc1ccc(COCCCO)cc1 +1,2-dioxin rings count | 0.0000 | COc1ccc(COCCCO)cc1 +1,3-dioxin rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of pyridine rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of pyridazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of pyrimidine rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of pyrazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of piperazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +1,3,5-triazine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,2,4-triazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,2,3-triazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +6h-1,2-oxazine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,4-oxazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +4h-1,4-oxazine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +1,2,5-oxathiazine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +1,2,6-oxathiazine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +1,3,5-oxadiazine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of morpholine rings | 0.0000 | COc1ccc(COCCCO)cc1 +azepine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of oxepin rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of thiepin rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | COc1ccc(COCCCO)cc1 +indene rings count | 0.0000 | COc1ccc(COCCCO)cc1 +2h-indene rings count | 0.0000 | COc1ccc(COCCCO)cc1 +benzofuran rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of isobenzofuran rings | 0.0000 | COc1ccc(COCCCO)cc1 +benzo-b-thiophene rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of benzo-c-thiophene rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of indole rings | 0.0000 | COc1ccc(COCCCO)cc1 +3h-indole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +1h-indole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +indazole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of benzisoxazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of benzoxazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +2,1-benzisoxazole rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of naphthalene rings | 0.0000 | COc1ccc(COCCCO)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COc1ccc(COCCCO)cc1 +octahydronaphthalene rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 2h-1-benzopyran rings | 0.0000 | COc1ccc(COCCCO)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of quinoline rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of isoquinoline rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of cinnoline rings | 0.0000 | COc1ccc(COCCCO)cc1 +quinazoline rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,8-napthyhridine rings | 0.0000 | COc1ccc(COCCCO)cc1 +1,7-napththyridine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +1,5-napththridine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 1,6-napthyridine rings | 0.0000 | COc1ccc(COCCCO)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COc1ccc(COCCCO)cc1 +anthracene rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of phenanthrene rings | 0.0000 | COc1ccc(COCCCO)cc1 +phenalene rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of fluorene rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of carbazole rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of xanthene rings | 0.0000 | COc1ccc(COCCCO)cc1 +number of acridine rings | 0.0000 | COc1ccc(COCCCO)cc1 +norpinane rings count | 0.0000 | COc1ccc(COCCCO)cc1 +number of 7h-purine rings | 0.0000 | COc1ccc(COCCCO)cc1 +steroid-ring-system rings count | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain cyclopropane rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain spiropentane rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain cyclobutane rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain cyclopentane rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain furan rin | 0.0000 | COc1ccc(COCCCO)cc1 +is thiophene ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is pyrrole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 2h-pyrrole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain pyrazole rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 2h-imidazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,2-dithiole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1ccc(COCCCO)cc1 +is isoxazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is oxazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is thiazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is isothiazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,3-oxathiole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is benzene ring present | 1.0000 | COc1ccc(COCCCO)cc1 +is cyclohexane ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,2-dioxin ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | COc1ccc(COCCCO)cc1 +is pyridine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain pyridazine rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain pyrimidine rin | 0.0000 | COc1ccc(COCCCO)cc1 +is pyrazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is piperazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,3,5-triazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,2,3-triazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,4-oxazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain morpholine rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain azepine rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain oxepin rin | 0.0000 | COc1ccc(COCCCO)cc1 +is thiepin ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain indene rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 2h-indene rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain benzofuran rin | 0.0000 | COc1ccc(COCCCO)cc1 +is isobenzofuran ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is benzo-b-thiophene ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is benzo-c-thiophene ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain indole rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 3h-indole rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 1h-indole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain indazole rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | COc1ccc(COCCCO)cc1 +is benzoxazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain naphthalene rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 2h-1-benzopyran ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(COCCCO)cc1 +is quinoline ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is isoquinoline ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain cinnoline rin | 0.0000 | COc1ccc(COCCCO)cc1 +is quinazoline ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,8-napthyhridine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,7-napththyridine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 1,5-napththridine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COc1ccc(COCCCO)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain anthracene rin | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain phenanthrene rin | 0.0000 | COc1ccc(COCCCO)cc1 +is phenalene ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain fluorene rin | 0.0000 | COc1ccc(COCCCO)cc1 +is carbazole ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is xanthene ring present | 0.0000 | COc1ccc(COCCCO)cc1 +does the molecule contain acridine rin | 0.0000 | COc1ccc(COCCCO)cc1 +is norpinane ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is 7h-purine ring present | 0.0000 | COc1ccc(COCCCO)cc1 +is steroid-ring-system ring present | 0.0000 | COc1ccc(COCCCO)cc1 +total number of single bonds | 20.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +total number of double bonds | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +total number of triple bonds | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +quadruple bonds count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +total number of quintuple bonds | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +hextuple bonds count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +total number of one and a half bonds | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +total number of two and a half bonds | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +three and a half bonds count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +total number of four and a half bonds | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +total number of five and a half bonds | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +aromatic bonds count | 21.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +ionic bonds count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +hydrogen bonds count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +three-center bonds count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of dative one-electron bonds | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of dative two-electron bonds | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of zero-order bonds | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of bonds | 42.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +rotable bonds count | 5.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +valence electrons count | 118.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +molecular mass | 0.0900 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +carbon atoms ratio | 0.4615 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +ratio of hydrogen atoms | 0.3846 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +percent of nitrogen atoms | 0.1282 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +percent of oxygen atoms | 0.0256 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +total number of carbon atoms | 18.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of hydrogen atoms | 15.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of nitrogen atoms | 5.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +oxygen atoms count | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +total number of atoms | 39.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of hydrogen bond acceptors | 6.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +total number of hydrogen bond donors | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +first PMI | 0.0054 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +2nd principal moments ratio | 0.0060 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +2nd principal moments ratio (PMI) | 0.0071 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +asphericity of a molecule | 0.6668 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +eccentricity | 0.9848 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1st normalized principal moments ratio | 0.1735 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +2nd normalized principal moments ratio | 0.8276 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +radius of gyration of a molecule | 4.2800 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +spherocity index of a molecule | 0.0109 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +unique canonical carbon rankings | 16.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of unique environments for hydrogen | 9.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +unique canonical nitrogen rankings | 5.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of unique environments for oxygen | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of unique environments for phosphorus | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of unique environments for sulfur | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of unique environments for fluorine | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +unique canonical chlorine rankings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +unique canonical bromine rankings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of unique environments for iodine | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of CHO2 groups | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of carbonyl groups | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +ether group count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +alkanol group count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of HSR groups | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +halogen group count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of amine groups | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +amide group count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +ketone group count | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain carboxyl group | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain carbonyl group | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain ether group | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is alkanol group present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain thiol group | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain halogen group | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain amine group | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is amide group present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is ketone group present | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of cyclopropane rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of spiropentane rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +cyclobutane rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of cyclopentane rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +furan rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of thiophene rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +pyrrole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +2h-pyrrole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +3h-pyrrole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of pyrazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 2h-imidazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,2,3-triazole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,2,4-triazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,2-dithiole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,3-dithiole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +isoxazole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +oxazole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of thiazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of isothiazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,2,3-oxadiazole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,2,4-oxadiazole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,3,4-oxadiazole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,3-oxathiole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of benzene rings | 2.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +cyclohexane rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 2h-pyran rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 4h-pyran rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 2h-pyran-2-one rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 4h-pyran-4-one rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,2-dioxin rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,3-dioxin rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +pyridine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +pyridazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +pyrimidine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +pyrazine rings count | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of piperazine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,3,5-triazine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,2,4-triazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,2,3-triazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +2h-1,3-oxazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,4-oxazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +2h-1,2-oxazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,2,5-oxathiazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,2,6-oxathiazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,3,5-oxadiazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +morpholine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +azepine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of oxepin rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of thiepin rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +4h-1,2-diazepine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +indene rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +2h-indene rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +benzofuran rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of isobenzofuran rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of benzo-b-thiophene rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +benzo-c-thiophene rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +indole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 3h-indole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1h-indole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +indazole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of benzisoxazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of benzoxazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +naphthalene rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of octahydronaphthalene rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +2h-1-benzopyran rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of quinoline rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of isoquinoline rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +cinnoline rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +quinazoline rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,8-napthyhridine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1,7-napththyridine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,5-napththridine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +1,6-napthyridine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of anthracene rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +phenanthrene rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of phenalene rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +fluorene rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +carbazole rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of xanthene rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +acridine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +norpinane rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +7h-purine rings count | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of steroid-ring-system rings | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain cyclopropane rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain spiropentane rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is cyclobutane ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain cyclopentane rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is furan ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain thiophene rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain pyrrole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 3h-pyrrole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is pyrazole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,2,4-triazole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,2-dithiole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is isoxazole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain oxazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is thiazole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain isothiazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,3-oxathiole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain benzene rin | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is cyclohexane ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 2h-pyran ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 4h-pyran-4-one ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,2-dioxin ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is pyridine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain pyridazine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain pyrimidine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain pyrazine rin | 1.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is piperazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,3,5-triazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,2,4-triazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,2,3-triazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,4-oxazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is morpholine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is azepine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is oxepin ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain thiepin rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is indene ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 2h-indene rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain benzofuran rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is benzo-b-thiophene ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is benzo-c-thiophene ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain indole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 3h-indole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1h-indole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain indazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is benzisoxazole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain benzoxazole rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is naphthalene ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 2h-1-benzopyran ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain quinoline rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is isoquinoline ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is cinnoline ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain quinazoline rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,8-napthyhridine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,7-napththyridine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 1,6-napthyridine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is anthracene ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain phenanthrene rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain phenalene rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain fluorene rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is carbazole ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is xanthene ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +is acridine ring present | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain norpinane rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain 7h-purine rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1 +number of single bonds | 38.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +total number of double bonds | 4.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +total number of triple bonds | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +quadruple bonds count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +quintuple bonds count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of hextuple bonds | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of one and a half bonds | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +total number of two and a half bonds | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +three and a half bonds count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +total number of four and a half bonds | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of five and a half bonds | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +aromatic bonds count | 6.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +total number of ionic bonds | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +hydrogen bonds count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of three-center bonds | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +total number of dative one-electron bonds | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +total number of dative two-electron bonds | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +zero-order bonds count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +bonds count | 48.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +rotable bonds count | 3.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of valence electrons | 140.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +mass of a molecule | 0.1182 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +ratio of carbon atoms | 0.3778 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +percent of hydrogen atoms | 0.4222 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +percent of nitrogen atoms | 0.0444 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +ratio of oxygen atoms | 0.0889 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +total number of carbon atoms | 17.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of hydrogen atoms | 19.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of nitrogen atoms | 2.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +oxygen atoms count | 4.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of atoms | 45.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of hydrogen bond acceptors | 5.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +total number of hydrogen bond donors | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +first principal moments ratio | 0.0143 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +second principal moments ratio (PMI) | 0.0064 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +third principal moments ratio | 0.0089 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +the deviation of a surface or object from a perfect sphere | 0.2843 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +eccentricity | 0.9292 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +first normalized principal moments ratio | 0.3695 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +second normalized principal moments ratio | 0.7141 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +root-mean-square distance of the atoms from its center of mass | 4.2674 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +spherocity index of a molecule | 0.1963 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of unique environments for carbon | 15.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of unique environments for hydrogen | 11.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +unique canonical nitrogen rankings | 2.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of unique environments for oxygen | 3.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of unique environments for phosphorus | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +unique canonical sulfur rankings | 2.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of unique environments for fluorine | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of unique environments for chlorine | 1.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +unique canonical bromine rankings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of unique environments for iodine | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of carboxyl groups | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of CO groups | 1.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of ether groups | 1.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +alkanol group count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of thiol groups | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +halogen group count | 1.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +amine group count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of amide groups | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of ketone groups | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain carboxyl group | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is carbonyl group present | 1.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is ether group present | 1.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is alkanol group present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain thiol group | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is halogen group present | 1.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain amine group | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain amide group | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain ketone group | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +cyclopropane rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of spiropentane rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of cyclobutane rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +cyclopentane rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of furan rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +thiophene rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of pyrrole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 2h-pyrrole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +3h-pyrrole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +pyrazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +2h-imidazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,2,3-triazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,2,4-triazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,2-dithiole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,3-dithiole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +isoxazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of oxazole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of thiazole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +isothiazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,2,4-dioxazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,3,2-dioxazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,3,4-dioxazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,3-oxathiole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +benzene rings count | 1.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of cyclohexane rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 2h-pyran rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 4h-pyran rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +2h-pyran-2-one rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,2-dioxin rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,3-dioxin rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of pyridine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +pyridazine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of pyrimidine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +pyrazine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of piperazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,3,5-triazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,2,4-triazine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,2,3-triazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +2h-1,3-oxazine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +6h-1,3-oxazine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +6h-1,2-oxazine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,4-oxazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +2h-1,2-oxazine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +morpholine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of azepine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of oxepin rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of thiepin rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +4h-1,2-diazepine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +indene rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +2h-indene rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of benzofuran rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of isobenzofuran rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of benzo-b-thiophene rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of benzo-c-thiophene rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +indole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 3h-indole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1h-indole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +indazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +benzisoxazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +benzoxazole rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of naphthalene rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +octahydronaphthalene rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +quinoline rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +isoquinoline rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of cinnoline rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of quinazoline rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,7-napththyridine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1,5-napththridine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +1,6-napthyridine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +anthracene rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +phenanthrene rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of phenalene rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +fluorene rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of carbazole rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of xanthene rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +acridine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of norpinane rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +7h-purine rings count | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +number of steroid-ring-system rings | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is cyclopropane ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is spiropentane ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is cyclobutane ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is cyclopentane ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is furan ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is thiophene ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is pyrrole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 2h-pyrrole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 3h-pyrrole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is pyrazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 2h-imidazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,2,3-triazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,2,4-triazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,2-dithiole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,3-dithiole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain isoxazole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is oxazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is thiazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain isothiazole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is benzene ring present | 1.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is cyclohexane ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 2h-pyran ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,2-dioxin ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,3-dioxin ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is pyridine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is pyridazine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain pyrimidine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain pyrazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is piperazine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,3,5-triazine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is morpholine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain azepine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is oxepin ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is thiepin ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is indene ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is benzofuran ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is isobenzofuran ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is benzo-b-thiophene ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is benzo-c-thiophene ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is indole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 3h-indole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain indazole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is benzisoxazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain benzoxazole rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is naphthalene ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain quinoline rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain cinnoline rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is quinazoline ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,7-napththyridine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1,6-napthyridine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is anthracene ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is phenanthrene ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is phenalene ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain fluorene rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is carbazole ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is xanthene ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is acridine ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain norpinane rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +is steroid-ring-system ring present | 0.0000 | O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1 +total number of single bonds | 19.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of double bonds | 8.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +triple bonds count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +quadruple bonds count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +total number of quintuple bonds | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of hextuple bonds | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +one and a half bonds count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +total number of two and a half bonds | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of three and a half bonds | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +four and a half bonds count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +total number of five and a half bonds | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +aromatic bonds count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of ionic bonds | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +total number of hydrogen bonds | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +total number of three-center bonds | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +dative one-electron bonds count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +total number of dative two-electron bonds | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +zero-order bonds count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +bonds count | 27.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +rotable bonds count | 4.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of valence electrons | 98.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +molecular weight | 0.0828 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +percent of carbon atoms | 0.3077 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +percent of hydrogen atoms | 0.3077 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +ratio of nitrogen atoms | 0.0769 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +oxygen atoms ratio | 0.2308 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +total number of carbon atoms | 8.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +hydrogen atoms count | 8.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +nitrogen atoms count | 2.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +oxygen atoms count | 6.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +total number of atoms | 26.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of hydrogen bond acceptors | 8.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of hydrogen bond donors | 4.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +first PMI | 0.0044 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +second principal moments ratio (PMI) | 0.0020 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +third PMI | 0.0028 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.2672 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +eccentricity | 0.9314 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1st normalized principal moments ratio | 0.3641 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +2nd normalized principal moments ratio | 0.7301 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +radius of gyration of a molecule | 2.8376 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +closeness to a perfect sphere | 0.1218 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +unique canonical carbon rankings | 8.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +unique canonical hydrogen rankings | 8.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of unique environments for nitrogen | 2.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +unique canonical oxygen rankings | 4.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +unique canonical phosphorus rankings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +unique canonical sulfur rankings | 2.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +unique canonical fluorine rankings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +unique canonical chlorine rankings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of unique environments for bromine | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +unique canonical iodine rankings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of CHO2 groups | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of CO groups | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of ether groups | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of alkanol groups | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of thiol groups | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +halogen group count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +amine group count | 2.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +amide group count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +ketone group count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is carboxyl group present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain carbonyl group | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain ether group | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is alkanol group present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain thiol group | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is halogen group present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is amine group present | 1.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is amide group present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is ketone group present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of cyclopropane rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of spiropentane rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of cyclobutane rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +cyclopentane rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of furan rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of thiophene rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +pyrrole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 2h-pyrrole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 3h-pyrrole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of pyrazole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 2h-imidazole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,2,3-triazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,2,4-triazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,2-dithiole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,3-dithiole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of isoxazole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +oxazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of thiazole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +isothiazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,2,5-oxadiazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,3,4-oxadiazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,2,4-dioxazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,3,2-dioxazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,3,4-dioxazole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,3-oxathiole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of benzene rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of cyclohexane rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 2h-pyran rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +4h-pyran rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 2h-pyran-2-one rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +4h-pyran-4-one rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,2-dioxin rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,3-dioxin rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +pyridine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +pyridazine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +pyrimidine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +pyrazine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +piperazine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,3,5-triazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,2,4-triazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,2,3-triazine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +4h-1,2-oxazine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +2h-1,3-oxazine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 6h-1,3-oxazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 6h-1,2-oxazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,4-oxazine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 2h-1,2-oxazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +4h-1,4-oxazine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,2,6-oxathiazine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of morpholine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +azepine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +oxepin rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +thiepin rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +4h-1,2-diazepine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of indene rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +2h-indene rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +benzofuran rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of isobenzofuran rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +benzo-b-thiophene rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +benzo-c-thiophene rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +indole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 3h-indole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1h-indole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of indazole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +benzisoxazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of benzoxazole rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +2,1-benzisoxazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of naphthalene rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +octahydronaphthalene rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 2h-1-benzopyran rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of quinoline rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of isoquinoline rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +cinnoline rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +quinazoline rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,8-napthyhridine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,7-napththyridine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +1,5-napththridine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1,6-napthyridine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +4h-3,1-benzoxazine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +2h-1,2-benzoxazine rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of anthracene rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +phenanthrene rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of phenalene rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of fluorene rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +carbazole rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +xanthene rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of acridine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of norpinane rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +number of 7h-purine rings | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +steroid-ring-system rings count | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is cyclopropane ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain spiropentane rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is cyclobutane ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain cyclopentane rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is furan ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is thiophene ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain pyrrole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is pyrazole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,2,4-triazole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,2-dithiole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,3-dithiole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain isoxazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is oxazole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain thiazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain isothiazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,3,4-dioxazole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is benzene ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is cyclohexane ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 2h-pyran rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 4h-pyran ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain pyridine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is pyridazine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain pyrimidine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain pyrazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain piperazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,2,4-triazine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,2,3-triazine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 4h-1,2-oxazine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 6h-1,3-oxazine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 4h-1,4-oxazine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain morpholine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is azepine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain oxepin rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain thiepin rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 4h-1,2-diazepine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain indene rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 2h-indene rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain benzofuran rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain isobenzofuran rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is benzo-b-thiophene ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain indole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 3h-indole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1h-indole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is indazole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain benzisoxazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain benzoxazole rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 2,1-benzisoxazole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is naphthalene ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is octahydronaphthalene ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is quinoline ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is isoquinoline ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is cinnoline ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain quinazoline rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,8-napthyhridine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 1,6-napthyridine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain anthracene rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is phenanthrene ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain phenalene rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is fluorene ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is carbazole ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is xanthene ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is acridine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain norpinane rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +is 7h-purine ring present | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=S(=O)(O)C1=C(S(=O)(=O)O)C2=CC=CNC2=CN1 +total number of single bonds | 25.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of double bonds | 2.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +triple bonds count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +total number of quadruple bonds | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +quintuple bonds count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of hextuple bonds | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of one and a half bonds | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +total number of two and a half bonds | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +total number of three and a half bonds | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of four and a half bonds | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +five and a half bonds count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of aromatic bonds | 17.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of ionic bonds | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +hydrogen bonds count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +three-center bonds count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of dative one-electron bonds | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +dative two-electron bonds count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of zero-order bonds | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of bonds | 44.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +total number of rotable bonds | 5.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +total number of valence electrons | 120.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +molecular mass | 0.0903 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +percent of carbon atoms | 0.4762 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +hydrogen atoms ratio | 0.4286 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +ratio of nitrogen atoms | 0.0476 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +oxygen atoms ratio | 0.0476 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of carbon atoms | 20.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +hydrogen atoms count | 18.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +nitrogen atoms count | 2.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +total number of oxygen atoms | 2.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +total number of atoms | 42.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +total number of hydrogen bond acceptors | 3.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +total number of hydrogen bond donors | 1.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +first PMI | 0.0060 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +second PMI | 0.0057 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +2nd principal moments ratio (PMI) | 0.0058 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +the deviation of a surface or object from a perfect sphere | 0.4818 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +eccentricity of a molecule | 0.9712 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +first NPR | 0.2382 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +second normalized principal moments ratio | 0.9607 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +root-mean-square distance of the atoms from its center of mass | 4.0497 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +spherocity index of a molecule | 0.3282 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of unique environments for carbon | 18.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of unique environments for hydrogen | 12.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of unique environments for nitrogen | 2.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +unique canonical oxygen rankings | 2.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +unique canonical phosphorus rankings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +unique canonical sulfur rankings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +unique canonical fluorine rankings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of unique environments for chlorine | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of unique environments for bromine | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of unique environments for iodine | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of carboxyl groups | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of carbonyl groups | 1.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of ether groups | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of alkanol groups | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of thiol groups | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of halogen groups | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +amine group count | 1.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of amide groups | 1.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of ketone groups | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is carboxyl group present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is carbonyl group present | 1.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain ether group | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain alkanol group | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is thiol group present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is halogen group present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain amine group | 1.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is amide group present | 1.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is ketone group present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +cyclopropane rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +spiropentane rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +cyclobutane rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +cyclopentane rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of furan rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +thiophene rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of pyrrole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +2h-pyrrole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 3h-pyrrole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +pyrazole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 2h-imidazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1,2,3-triazole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,2,4-triazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,2-dithiole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,3-dithiole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of isoxazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +oxazole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of thiazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of isothiazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,3-oxathiole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +benzene rings count | 3.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of cyclohexane rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 2h-pyran rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 4h-pyran rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1,2-dioxin rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,3-dioxin rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +pyridine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of pyridazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +pyrimidine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +pyrazine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of piperazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1,3,5-triazine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1,2,4-triazine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,2,3-triazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +6h-1,3-oxazine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +6h-1,2-oxazine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,4-oxazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +4h-1,4-oxazine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1,3,5-oxadiazine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +morpholine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of azepine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +oxepin rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of thiepin rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +4h-1,2-diazepine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +indene rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 2h-indene rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +benzofuran rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of isobenzofuran rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +benzo-b-thiophene rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +benzo-c-thiophene rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of indole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +3h-indole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1h-indole rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +indazole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +benzisoxazole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +benzoxazole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +2,1-benzisoxazole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of naphthalene rings | 1.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +octahydronaphthalene rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +2h-1-benzopyran rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +quinoline rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +isoquinoline rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of cinnoline rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of quinazoline rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1,8-napthyhridine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1,7-napththyridine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1,5-napththridine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +1,6-napthyridine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +anthracene rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of phenanthrene rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +phenalene rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of fluorene rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +carbazole rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +xanthene rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of acridine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of norpinane rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of 7h-purine rings | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +steroid-ring-system rings count | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is cyclopropane ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is spiropentane ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is cyclobutane ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is cyclopentane ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain furan rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain thiophene rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is pyrrole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 2h-pyrrole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 3h-pyrrole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is pyrazole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,2-dithiole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,3-dithiole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is isoxazole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is oxazole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain thiazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is isothiazole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain benzene rin | 1.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is cyclohexane ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain pyridine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain pyridazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is pyrimidine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain piperazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,2,3-triazine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is morpholine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is azepine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is oxepin ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain thiepin rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain indene rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 2h-indene ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain benzofuran rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is isobenzofuran ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is indole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1h-indole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is indazole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain benzoxazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is naphthalene ring present | 1.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is octahydronaphthalene ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain quinoline rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain isoquinoline rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain cinnoline rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is quinazoline ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,8-napthyhridine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,7-napththyridine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,5-napththridine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1,6-napthyridine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is anthracene ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is phenanthrene ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain phenalene rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain fluorene rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is carbazole ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain xanthene rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain acridine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain norpinane rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +is steroid-ring-system ring present | 0.0000 | Cc1ccc(/C(N)=N/OC(=O)Cc2cccc3ccccc23)cc1 +number of single bonds | 125.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +double bonds count | 4.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of triple bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of quadruple bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +total number of quintuple bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +total number of hextuple bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of one and a half bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +total number of two and a half bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +three and a half bonds count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of four and a half bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +total number of five and a half bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +aromatic bonds count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +ionic bonds count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +total number of hydrogen bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +three-center bonds count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +total number of dative one-electron bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of dative two-electron bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +zero-order bonds count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +bonds count | 129.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +total number of rotable bonds | 43.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of valence electrons | 302.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +molecular mass | 0.2137 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +percent of carbon atoms | 0.3154 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +percent of hydrogen atoms | 0.6077 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +nitrogen atoms ratio | 0.0077 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +percent of oxygen atoms | 0.0615 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +total number of carbon atoms | 41.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +hydrogen atoms count | 79.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +nitrogen atoms count | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +oxygen atoms count | 8.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of atoms | 130.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of hydrogen bond acceptors | 8.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +total number of hydrogen bond donors | 2.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1st principal moments ratio | 0.0283 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +2nd principal moments ratio | 0.0642 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +2nd principal moments ratio (PMI) | 0.0659 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +the deviation of a surface or object from a perfect sphere | 0.7237 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +eccentricity | 0.9950 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1st normalized principal moments ratio | 0.0995 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +second normalized principal moments ratio | 0.9658 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +root-mean-square distance of the atoms from its center of mass | 8.6156 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +closeness to a perfect sphere | 0.1048 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +unique canonical carbon rankings | 41.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of unique environments for hydrogen | 41.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of unique environments for nitrogen | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of unique environments for oxygen | 8.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of unique environments for phosphorus | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +unique canonical sulfur rankings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +unique canonical fluorine rankings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of unique environments for chlorine | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of unique environments for bromine | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of unique environments for iodine | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of carboxyl groups | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +carbonyl group count | 2.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of ether groups | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +alkanol group count | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of thiol groups | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +halogen group count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of amine groups | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +amide group count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of ketone groups | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is carboxyl group present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain carbonyl group | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is ether group present | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is alkanol group present | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is thiol group present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is halogen group present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain amine group | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is amide group present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is ketone group present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +cyclopropane rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of spiropentane rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of cyclobutane rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of cyclopentane rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +furan rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +thiophene rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +pyrrole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 2h-pyrrole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 3h-pyrrole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of pyrazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 2h-imidazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,2,3-triazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,2,4-triazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,2-dithiole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,3-dithiole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +3h-1,2-oxathiole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +isoxazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of oxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +thiazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +isothiazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,2,3-oxadiazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,2,4-oxadiazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,2,5-oxadiazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,3,4-oxadiazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,2,3,4-oxatriazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,2,4-dioxazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,3,2-dioxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,3,4-dioxazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,3-oxathiole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of benzene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of cyclohexane rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +2h-pyran rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 4h-pyran rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 2h-pyran-2-one rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 4h-pyran-4-one rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,2-dioxin rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,3-dioxin rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of pyridine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of pyridazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of pyrimidine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +pyrazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of piperazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,3,5-triazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,2,4-triazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,2,3-triazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 4h-1,2-oxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +2h-1,3-oxazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +6h-1,3-oxazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 6h-1,2-oxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,4-oxazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +2h-1,2-oxazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 4h-1,4-oxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,2,5-oxathiazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,2,6-oxathiazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,2,4-oxadiazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,3,5-oxadiazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +morpholine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +azepine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of oxepin rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +thiepin rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +4h-1,2-diazepine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of indene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 2h-indene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +benzofuran rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of isobenzofuran rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +benzo-b-thiophene rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +benzo-c-thiophene rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of indole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +3h-indole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1h-indole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of cyclopenta-b-pyridine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of indazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +benzisoxazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of benzoxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 2,1-benzisoxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +naphthalene rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of octahydronaphthalene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +2h-1-benzopyran rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +2h-1-benzopyran-2-one rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1h-2-benzopyran-1-one rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +3h-2-benzopyran-1-one rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +quinoline rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of isoquinoline rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +cinnoline rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of quinazoline rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,8-napthyhridine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,7-napththyridine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +1,5-napththridine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1,6-napthyridine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +2h-1,3-benzoxazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +2h-1,4-benzoxazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 1h-2,3-benzoxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 4h-3,1-benzoxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +2h-1,2-benzoxazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 4h-1,3-benzoxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of anthracene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +phenanthrene rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of phenalene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of fluorene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of carbazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +xanthene rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of acridine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of norpinane rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of 7h-purine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +number of steroid-ring-system rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain cyclopropane rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is spiropentane ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain cyclobutane rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is cyclopentane ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain furan rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is thiophene ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain pyrrole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 2h-pyrrole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 3h-pyrrole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain pyrazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 2h-imidazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,2-dithiole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,3-dithiole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 3h-1,2-oxathiole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is isoxazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain oxazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain thiazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain isothiazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,2,3-oxadiazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,2,4-oxadiazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,3,4-oxadiazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,2,4-dioxazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,3,2-dioxazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,3-oxathiole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain benzene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is cyclohexane ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 2h-pyran ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 4h-pyran ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 2h-pyran-2-one ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2-dioxin rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,3-dioxin ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain pyridine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is pyridazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is pyrimidine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain pyrazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is piperazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,2,4-triazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 4h-1,2-oxazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 6h-1,2-oxazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,4-oxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,2,5-oxathiazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain morpholine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain azepine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is oxepin ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain thiepin rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain indene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 2h-indene ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain benzofuran rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is isobenzofuran ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain indole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 3h-indole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1h-indole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain indazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain benzisoxazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain benzoxazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 2,1-benzisoxazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain naphthalene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain octahydronaphthalene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 2h-1-benzopyran ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain quinoline rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is isoquinoline ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is cinnoline ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is quinazoline ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,7-napththyridine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 1,5-napththridine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 2h-1,4-benzoxazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is 2h-1,2-benzoxazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain anthracene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain phenanthrene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is phenalene ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain fluorene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain carbazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is xanthene ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is acridine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain norpinane rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +does the molecule contain 7h-purine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +is steroid-ring-system ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCCCC +total number of single bonds | 15.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of double bonds | 1.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +triple bonds count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +total number of quadruple bonds | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of quintuple bonds | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +hextuple bonds count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +one and a half bonds count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +two and a half bonds count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of three and a half bonds | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +four and a half bonds count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +five and a half bonds count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +aromatic bonds count | 16.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of ionic bonds | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +total number of hydrogen bonds | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +three-center bonds count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +dative one-electron bonds count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +dative two-electron bonds count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +zero-order bonds count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +total number of bonds | 32.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +total number of rotable bonds | 3.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +valence electrons count | 94.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +mass of a molecule | 0.0715 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +carbon atoms ratio | 0.4667 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +ratio of hydrogen atoms | 0.3667 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +nitrogen atoms ratio | 0.1000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +ratio of oxygen atoms | 0.0667 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +carbon atoms count | 14.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +hydrogen atoms count | 11.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of nitrogen atoms | 3.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +oxygen atoms count | 2.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of atoms | 30.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of hydrogen bond acceptors | 3.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +hydrogen bond donors count | 3.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +first principal moments ratio | 0.0019 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +second PMI | 0.0038 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +third PMI | 0.0042 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +the deviation of a surface or object from a perfect sphere | 0.7248 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +eccentricity | 0.9948 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +first NPR | 0.1022 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +2nd normalized principal moments ratio | 0.8978 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +root-mean-square distance of the atoms from its center of mass | 3.6924 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +spherocity index of a molecule | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +unique canonical carbon rankings | 14.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +unique canonical hydrogen rankings | 11.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of unique environments for nitrogen | 3.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of unique environments for oxygen | 2.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +unique canonical phosphorus rankings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of unique environments for sulfur | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of unique environments for fluorine | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of unique environments for chlorine | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of unique environments for bromine | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +unique canonical iodine rankings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of CHO2 groups | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of carbonyl groups | 1.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +ether group count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of alkanol groups | 1.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of thiol groups | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +halogen group count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of amine groups | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of amide groups | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of ketone groups | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is carboxyl group present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is carbonyl group present | 1.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is ether group present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain alkanol group | 1.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is thiol group present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain halogen group | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is amine group present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain amide group | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is ketone group present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +cyclopropane rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of spiropentane rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +cyclobutane rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +cyclopentane rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +furan rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +thiophene rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +pyrrole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +2h-pyrrole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +3h-pyrrole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +pyrazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 2h-imidazole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,2,3-triazole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,2,4-triazole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,2-dithiole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,3-dithiole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +3h-1,2-oxathiole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +isoxazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of oxazole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of thiazole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of isothiazole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,2,3-oxadiazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,2,4-oxadiazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,2,5-oxadiazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,2,4-dioxazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,3,2-dioxazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,3,4-dioxazole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,3-oxathiole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of benzene rings | 2.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +cyclohexane rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 2h-pyran rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +4h-pyran rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +2h-pyran-2-one rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +4h-pyran-4-one rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,2-dioxin rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,3-dioxin rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +pyridine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of pyridazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +pyrimidine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of pyrazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of piperazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,3,5-triazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,2,4-triazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,2,3-triazine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +4h-1,2-oxazine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +2h-1,3-oxazine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 6h-1,3-oxazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 6h-1,2-oxazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,4-oxazine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +2h-1,2-oxazine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 4h-1,4-oxazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,2,5-oxathiazine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,2,4-oxadiazine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +morpholine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +azepine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of oxepin rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of thiepin rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +4h-1,2-diazepine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +indene rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +2h-indene rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +benzofuran rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of isobenzofuran rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of benzo-b-thiophene rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +benzo-c-thiophene rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +indole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 3h-indole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1h-indole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +cyclopenta-b-pyridine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of indazole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +benzisoxazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +benzoxazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +2,1-benzisoxazole rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of naphthalene rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of octahydronaphthalene rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 2h-1-benzopyran rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +quinoline rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +isoquinoline rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +cinnoline rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of quinazoline rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,8-napthyhridine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,7-napththyridine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1,5-napththridine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 1,6-napthyridine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +1h-2,3-benzoxazine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +2h-1,2-benzoxazine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +4h-1,3-benzoxazine rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +anthracene rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +phenanthrene rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of phenalene rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of fluorene rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of carbazole rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +xanthene rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of acridine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +norpinane rings count | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of 7h-purine rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +number of steroid-ring-system rings | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is cyclopropane ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain spiropentane rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain cyclobutane rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is cyclopentane ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is furan ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is thiophene ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain pyrrole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 2h-pyrrole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 3h-pyrrole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain pyrazole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 2h-imidazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,2,3-triazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,2,4-triazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,2-dithiole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain isoxazole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain oxazole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain thiazole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain isothiazole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,2,4-dioxazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,3,2-dioxazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,3,4-dioxazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain benzene rin | 1.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain cyclohexane rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 2h-pyran rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 4h-pyran rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 2h-pyran-2-one ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 4h-pyran-4-one ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,3-dioxin ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain pyridine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain pyridazine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain pyrimidine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is pyrazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain piperazine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,3,5-triazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 6h-1,2-oxazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 2h-1,2-oxazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain morpholine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is azepine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is oxepin ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is thiepin ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain indene rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 2h-indene ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is benzofuran ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is isobenzofuran ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is benzo-b-thiophene ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is indole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 3h-indole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1h-indole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain indazole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is benzisoxazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain benzoxazole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is naphthalene ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is octahydronaphthalene ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is quinoline ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is isoquinoline ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is cinnoline ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is quinazoline ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,8-napthyhridine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,7-napththyridine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1,5-napththridine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is anthracene ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain phenanthrene rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is phenalene ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain fluorene rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is carbazole ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +is xanthene ring present | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain acridine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain norpinane rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain 7h-purine rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O +single bonds count | 25.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +total number of double bonds | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +triple bonds count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +quadruple bonds count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +total number of quintuple bonds | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +total number of hextuple bonds | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +one and a half bonds count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +two and a half bonds count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +three and a half bonds count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of four and a half bonds | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of five and a half bonds | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of aromatic bonds | 17.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +ionic bonds count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of hydrogen bonds | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +total number of three-center bonds | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of dative one-electron bonds | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +total number of dative two-electron bonds | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of zero-order bonds | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of bonds | 43.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +total number of rotable bonds | 7.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of valence electrons | 122.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +molecular weight | 0.1010 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +percent of carbon atoms | 0.4390 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +hydrogen atoms ratio | 0.4146 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +nitrogen atoms ratio | 0.0732 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +oxygen atoms ratio | 0.0244 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +carbon atoms count | 18.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +total number of hydrogen atoms | 17.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +nitrogen atoms count | 3.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of oxygen atoms | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +total number of atoms | 41.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of hydrogen bond acceptors | 5.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of hydrogen bond donors | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1st principal moments ratio | 0.0036 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +second PMI | 0.0118 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +third principal moments ratio | 0.0119 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +asphericity of a molecule | 0.8043 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +eccentricity of a molecule | 0.9975 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +first NPR | 0.0706 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +second normalized principal moments ratio | 0.9781 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +radius of gyration of a molecule | 5.2867 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +spherocity index | 0.0935 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +unique canonical carbon rankings | 15.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of unique environments for hydrogen | 10.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of unique environments for nitrogen | 3.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +unique canonical oxygen rankings | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +unique canonical phosphorus rankings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +unique canonical sulfur rankings | 2.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +unique canonical fluorine rankings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +unique canonical chlorine rankings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of unique environments for bromine | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +unique canonical iodine rankings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of CHO2 groups | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +carbonyl group count | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +ether group count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +alkanol group count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of thiol groups | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of halogen groups | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +amine group count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +amide group count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +ketone group count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is carboxyl group present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain carbonyl group | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain ether group | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is alkanol group present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain thiol group | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is halogen group present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is amine group present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is amide group present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is ketone group present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of cyclopropane rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +spiropentane rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +cyclobutane rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +cyclopentane rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +furan rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +thiophene rings count | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of pyrrole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 2h-pyrrole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +3h-pyrrole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +pyrazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +2h-imidazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1,2,3-triazole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1,2,4-triazole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,2-dithiole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,3-dithiole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of isoxazole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of oxazole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of thiazole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of isothiazole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,2,4-dioxazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,3,2-dioxazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,3,4-dioxazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1,3-oxathiole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of benzene rings | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +cyclohexane rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 2h-pyran rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 4h-pyran rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +2h-pyran-2-one rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,2-dioxin rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1,3-dioxin rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +pyridine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of pyridazine rings | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of pyrimidine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of pyrazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of piperazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,3,5-triazine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,2,4-triazine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,2,3-triazine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,4-oxazine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +2h-1,2-oxazine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,2,4-oxadiazine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +morpholine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +azepine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of oxepin rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +thiepin rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +4h-1,2-diazepine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of indene rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +2h-indene rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of benzofuran rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of isobenzofuran rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of benzo-b-thiophene rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of benzo-c-thiophene rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +indole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 3h-indole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1h-indole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +indazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of benzisoxazole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +benzoxazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of naphthalene rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of octahydronaphthalene rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +2h-1-benzopyran rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of quinoline rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +isoquinoline rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of cinnoline rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of quinazoline rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,8-napthyhridine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1,7-napththyridine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1,5-napththridine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 1,6-napthyridine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +2h-1,3-benzoxazine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +anthracene rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +phenanthrene rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +phenalene rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of fluorene rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +carbazole rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +xanthene rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of acridine rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of norpinane rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +7h-purine rings count | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +number of steroid-ring-system rings | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain cyclopropane rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain spiropentane rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain cyclobutane rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain cyclopentane rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain furan rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is thiophene ring present | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain pyrrole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 2h-pyrrole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is pyrazole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,2,3-triazole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is isoxazole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain oxazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is thiazole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain isothiazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,3-oxathiole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is benzene ring present | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 2h-pyran ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 4h-pyran ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,2-dioxin ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,3-dioxin ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain pyridine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is pyridazine ring present | 1.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain pyrimidine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is pyrazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is piperazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,4-oxazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain morpholine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is azepine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain oxepin rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is thiepin ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is indene ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 2h-indene ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain benzofuran rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is isobenzofuran ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is indole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 3h-indole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1h-indole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain indazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain benzisoxazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain benzoxazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain naphthalene rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain quinoline rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is isoquinoline ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is cinnoline ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is quinazoline ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,7-napththyridine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1,5-napththridine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is anthracene ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain phenalene rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain fluorene rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is carbazole ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is xanthene ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is acridine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is norpinane ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +is 7h-purine ring present | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1 +single bonds count | 23.0000 | COCC1CNCNC1 +number of double bonds | 0.0000 | COCC1CNCNC1 +number of triple bonds | 0.0000 | COCC1CNCNC1 +total number of quadruple bonds | 0.0000 | COCC1CNCNC1 +number of quintuple bonds | 0.0000 | COCC1CNCNC1 +number of hextuple bonds | 0.0000 | COCC1CNCNC1 +number of one and a half bonds | 0.0000 | COCC1CNCNC1 +number of two and a half bonds | 0.0000 | COCC1CNCNC1 +total number of three and a half bonds | 0.0000 | COCC1CNCNC1 +four and a half bonds count | 0.0000 | COCC1CNCNC1 +five and a half bonds count | 0.0000 | COCC1CNCNC1 +aromatic bonds count | 0.0000 | COCC1CNCNC1 +number of ionic bonds | 0.0000 | COCC1CNCNC1 +number of hydrogen bonds | 0.0000 | COCC1CNCNC1 +number of three-center bonds | 0.0000 | COCC1CNCNC1 +dative one-electron bonds count | 0.0000 | COCC1CNCNC1 +total number of dative two-electron bonds | 0.0000 | COCC1CNCNC1 +number of zero-order bonds | 0.0000 | COCC1CNCNC1 +total number of bonds | 23.0000 | COCC1CNCNC1 +total number of rotable bonds | 3.0000 | COCC1CNCNC1 +total number of valence electrons | 54.0000 | COCC1CNCNC1 +molecular mass | 0.0359 | COCC1CNCNC1 +carbon atoms ratio | 0.2609 | COCC1CNCNC1 +hydrogen atoms ratio | 0.6087 | COCC1CNCNC1 +ratio of nitrogen atoms | 0.0870 | COCC1CNCNC1 +ratio of oxygen atoms | 0.0435 | COCC1CNCNC1 +carbon atoms count | 6.0000 | COCC1CNCNC1 +number of hydrogen atoms | 14.0000 | COCC1CNCNC1 +nitrogen atoms count | 2.0000 | COCC1CNCNC1 +oxygen atoms count | 1.0000 | COCC1CNCNC1 +atoms count | 23.0000 | COCC1CNCNC1 +number of hydrogen bond acceptors | 3.0000 | COCC1CNCNC1 +hydrogen bond donors count | 2.0000 | COCC1CNCNC1 +1st principal moments ratio | 0.0008 | COCC1CNCNC1 +second principal moments ratio (PMI) | 0.0007 | COCC1CNCNC1 +2nd principal moments ratio (PMI) | 0.0008 | COCC1CNCNC1 +asphericity of a molecule | 0.4937 | COCC1CNCNC1 +eccentricity of a molecule | 0.9733 | COCC1CNCNC1 +first normalized principal moments ratio | 0.2296 | COCC1CNCNC1 +second normalized principal moments ratio | 0.8950 | COCC1CNCNC1 +RMS distance of the molecule's atoms from its center of mass | 2.2494 | COCC1CNCNC1 +spherocity index | 0.3583 | COCC1CNCNC1 +unique canonical carbon rankings | 5.0000 | COCC1CNCNC1 +number of unique environments for hydrogen | 6.0000 | COCC1CNCNC1 +unique canonical nitrogen rankings | 1.0000 | COCC1CNCNC1 +unique canonical oxygen rankings | 1.0000 | COCC1CNCNC1 +number of unique environments for phosphorus | 0.0000 | COCC1CNCNC1 +unique canonical sulfur rankings | 0.0000 | COCC1CNCNC1 +number of unique environments for fluorine | 0.0000 | COCC1CNCNC1 +unique canonical chlorine rankings | 0.0000 | COCC1CNCNC1 +number of unique environments for bromine | 0.0000 | COCC1CNCNC1 +unique canonical iodine rankings | 0.0000 | COCC1CNCNC1 +number of carboxyl groups | 0.0000 | COCC1CNCNC1 +number of carbonyl groups | 0.0000 | COCC1CNCNC1 +ether group count | 1.0000 | COCC1CNCNC1 +number of alkanol groups | 0.0000 | COCC1CNCNC1 +number of HSR groups | 0.0000 | COCC1CNCNC1 +number of halogen groups | 0.0000 | COCC1CNCNC1 +amine group count | 2.0000 | COCC1CNCNC1 +number of amide groups | 0.0000 | COCC1CNCNC1 +ketone group count | 0.0000 | COCC1CNCNC1 +does the molecule contain carboxyl group | 0.0000 | COCC1CNCNC1 +is carbonyl group present | 0.0000 | COCC1CNCNC1 +does the molecule contain ether group | 1.0000 | COCC1CNCNC1 +does the molecule contain alkanol group | 0.0000 | COCC1CNCNC1 +does the molecule contain thiol group | 0.0000 | COCC1CNCNC1 +does the molecule contain halogen group | 0.0000 | COCC1CNCNC1 +is amine group present | 1.0000 | COCC1CNCNC1 +is amide group present | 0.0000 | COCC1CNCNC1 +does the molecule contain ketone group | 0.0000 | COCC1CNCNC1 +cyclopropane rings count | 0.0000 | COCC1CNCNC1 +spiropentane rings count | 0.0000 | COCC1CNCNC1 +cyclobutane rings count | 0.0000 | COCC1CNCNC1 +number of cyclopentane rings | 0.0000 | COCC1CNCNC1 +number of furan rings | 0.0000 | COCC1CNCNC1 +number of thiophene rings | 0.0000 | COCC1CNCNC1 +number of pyrrole rings | 0.0000 | COCC1CNCNC1 +number of 2h-pyrrole rings | 0.0000 | COCC1CNCNC1 +3h-pyrrole rings count | 0.0000 | COCC1CNCNC1 +number of pyrazole rings | 0.0000 | COCC1CNCNC1 +2h-imidazole rings count | 0.0000 | COCC1CNCNC1 +number of 1,2,3-triazole rings | 0.0000 | COCC1CNCNC1 +1,2,4-triazole rings count | 0.0000 | COCC1CNCNC1 +1,2-dithiole rings count | 0.0000 | COCC1CNCNC1 +number of 1,3-dithiole rings | 0.0000 | COCC1CNCNC1 +3h-1,2-oxathiole rings count | 0.0000 | COCC1CNCNC1 +number of isoxazole rings | 0.0000 | COCC1CNCNC1 +number of oxazole rings | 0.0000 | COCC1CNCNC1 +number of thiazole rings | 0.0000 | COCC1CNCNC1 +number of isothiazole rings | 0.0000 | COCC1CNCNC1 +number of 1,2,3-oxadiazole rings | 0.0000 | COCC1CNCNC1 +1,2,4-oxadiazole rings count | 0.0000 | COCC1CNCNC1 +number of 1,2,5-oxadiazole rings | 0.0000 | COCC1CNCNC1 +1,3,4-oxadiazole rings count | 0.0000 | COCC1CNCNC1 +1,2,3,4-oxatriazole rings count | 0.0000 | COCC1CNCNC1 +1,2,3,5-oxatriazole rings count | 0.0000 | COCC1CNCNC1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | COCC1CNCNC1 +number of 1,2,4-dioxazole rings | 0.0000 | COCC1CNCNC1 +number of 1,3,2-dioxazole rings | 0.0000 | COCC1CNCNC1 +1,3,4-dioxazole rings count | 0.0000 | COCC1CNCNC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COCC1CNCNC1 +1,3-oxathiole rings count | 0.0000 | COCC1CNCNC1 +number of benzene rings | 0.0000 | COCC1CNCNC1 +number of cyclohexane rings | 0.0000 | COCC1CNCNC1 +number of 2h-pyran rings | 0.0000 | COCC1CNCNC1 +number of 4h-pyran rings | 0.0000 | COCC1CNCNC1 +number of 2h-pyran-2-one rings | 0.0000 | COCC1CNCNC1 +4h-pyran-4-one rings count | 0.0000 | COCC1CNCNC1 +number of 1,2-dioxin rings | 0.0000 | COCC1CNCNC1 +number of 1,3-dioxin rings | 0.0000 | COCC1CNCNC1 +number of pyridine rings | 0.0000 | COCC1CNCNC1 +pyridazine rings count | 0.0000 | COCC1CNCNC1 +pyrimidine rings count | 0.0000 | COCC1CNCNC1 +pyrazine rings count | 0.0000 | COCC1CNCNC1 +number of piperazine rings | 0.0000 | COCC1CNCNC1 +number of 1,3,5-triazine rings | 0.0000 | COCC1CNCNC1 +number of 1,2,4-triazine rings | 0.0000 | COCC1CNCNC1 +number of 1,2,3-triazine rings | 0.0000 | COCC1CNCNC1 +number of 4h-1,2-oxazine rings | 0.0000 | COCC1CNCNC1 +2h-1,3-oxazine rings count | 0.0000 | COCC1CNCNC1 +number of 6h-1,3-oxazine rings | 0.0000 | COCC1CNCNC1 +6h-1,2-oxazine rings count | 0.0000 | COCC1CNCNC1 +number of 1,4-oxazine rings | 0.0000 | COCC1CNCNC1 +number of 2h-1,2-oxazine rings | 0.0000 | COCC1CNCNC1 +4h-1,4-oxazine rings count | 0.0000 | COCC1CNCNC1 +number of 1,2,5-oxathiazine rings | 0.0000 | COCC1CNCNC1 +1,2,6-oxathiazine rings count | 0.0000 | COCC1CNCNC1 +1,2,4-oxadiazine rings count | 0.0000 | COCC1CNCNC1 +number of 1,3,5-oxadiazine rings | 0.0000 | COCC1CNCNC1 +number of morpholine rings | 0.0000 | COCC1CNCNC1 +azepine rings count | 0.0000 | COCC1CNCNC1 +oxepin rings count | 0.0000 | COCC1CNCNC1 +thiepin rings count | 0.0000 | COCC1CNCNC1 +4h-1,2-diazepine rings count | 0.0000 | COCC1CNCNC1 +indene rings count | 0.0000 | COCC1CNCNC1 +number of 2h-indene rings | 0.0000 | COCC1CNCNC1 +number of benzofuran rings | 0.0000 | COCC1CNCNC1 +number of isobenzofuran rings | 0.0000 | COCC1CNCNC1 +benzo-b-thiophene rings count | 0.0000 | COCC1CNCNC1 +number of benzo-c-thiophene rings | 0.0000 | COCC1CNCNC1 +indole rings count | 0.0000 | COCC1CNCNC1 +number of 3h-indole rings | 0.0000 | COCC1CNCNC1 +1h-indole rings count | 0.0000 | COCC1CNCNC1 +cyclopenta-b-pyridine rings count | 0.0000 | COCC1CNCNC1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COCC1CNCNC1 +number of indazole rings | 0.0000 | COCC1CNCNC1 +benzisoxazole rings count | 0.0000 | COCC1CNCNC1 +number of benzoxazole rings | 0.0000 | COCC1CNCNC1 +2,1-benzisoxazole rings count | 0.0000 | COCC1CNCNC1 +number of naphthalene rings | 0.0000 | COCC1CNCNC1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COCC1CNCNC1 +number of octahydronaphthalene rings | 0.0000 | COCC1CNCNC1 +2h-1-benzopyran rings count | 0.0000 | COCC1CNCNC1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | COCC1CNCNC1 +4h-1-benzopyran-4-one rings count | 0.0000 | COCC1CNCNC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COCC1CNCNC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COCC1CNCNC1 +number of quinoline rings | 0.0000 | COCC1CNCNC1 +isoquinoline rings count | 0.0000 | COCC1CNCNC1 +number of cinnoline rings | 0.0000 | COCC1CNCNC1 +quinazoline rings count | 0.0000 | COCC1CNCNC1 +number of 1,8-napthyhridine rings | 0.0000 | COCC1CNCNC1 +1,7-napththyridine rings count | 0.0000 | COCC1CNCNC1 +number of 1,5-napththridine rings | 0.0000 | COCC1CNCNC1 +1,6-napthyridine rings count | 0.0000 | COCC1CNCNC1 +2h-1,3-benzoxazine rings count | 0.0000 | COCC1CNCNC1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COCC1CNCNC1 +number of 1h-2,3-benzoxazine rings | 0.0000 | COCC1CNCNC1 +4h-3,1-benzoxazine rings count | 0.0000 | COCC1CNCNC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | COCC1CNCNC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COCC1CNCNC1 +number of anthracene rings | 0.0000 | COCC1CNCNC1 +phenanthrene rings count | 0.0000 | COCC1CNCNC1 +number of phenalene rings | 0.0000 | COCC1CNCNC1 +number of fluorene rings | 0.0000 | COCC1CNCNC1 +carbazole rings count | 0.0000 | COCC1CNCNC1 +xanthene rings count | 0.0000 | COCC1CNCNC1 +number of acridine rings | 0.0000 | COCC1CNCNC1 +norpinane rings count | 0.0000 | COCC1CNCNC1 +number of 7h-purine rings | 0.0000 | COCC1CNCNC1 +steroid-ring-system rings count | 0.0000 | COCC1CNCNC1 +does the molecule contain cyclopropane rin | 0.0000 | COCC1CNCNC1 +is spiropentane ring present | 0.0000 | COCC1CNCNC1 +is cyclobutane ring present | 0.0000 | COCC1CNCNC1 +is cyclopentane ring present | 0.0000 | COCC1CNCNC1 +is furan ring present | 0.0000 | COCC1CNCNC1 +is thiophene ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain pyrrole rin | 0.0000 | COCC1CNCNC1 +is 2h-pyrrole ring present | 0.0000 | COCC1CNCNC1 +is 3h-pyrrole ring present | 0.0000 | COCC1CNCNC1 +is pyrazole ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 2h-imidazole rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COCC1CNCNC1 +is 1,2-dithiole ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COCC1CNCNC1 +is isoxazole ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain oxazole rin | 0.0000 | COCC1CNCNC1 +does the molecule contain thiazole rin | 0.0000 | COCC1CNCNC1 +is isothiazole ring present | 0.0000 | COCC1CNCNC1 +is 1,2,3-oxadiazole ring present | 0.0000 | COCC1CNCNC1 +is 1,2,4-oxadiazole ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COCC1CNCNC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COCC1CNCNC1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COCC1CNCNC1 +is 1,3,2-dioxazole ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COCC1CNCNC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COCC1CNCNC1 +is 1,3-oxathiole ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain benzene rin | 0.0000 | COCC1CNCNC1 +does the molecule contain cyclohexane rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 2h-pyran rin | 0.0000 | COCC1CNCNC1 +is 4h-pyran ring present | 0.0000 | COCC1CNCNC1 +is 2h-pyran-2-one ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COCC1CNCNC1 +is 1,2-dioxin ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | COCC1CNCNC1 +does the molecule contain pyridine rin | 0.0000 | COCC1CNCNC1 +does the molecule contain pyridazine rin | 0.0000 | COCC1CNCNC1 +does the molecule contain pyrimidine rin | 0.0000 | COCC1CNCNC1 +is pyrazine ring present | 0.0000 | COCC1CNCNC1 +is piperazine ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | COCC1CNCNC1 +is 1,2,4-triazine ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | COCC1CNCNC1 +is 4h-1,2-oxazine ring present | 0.0000 | COCC1CNCNC1 +is 2h-1,3-oxazine ring present | 0.0000 | COCC1CNCNC1 +is 6h-1,3-oxazine ring present | 0.0000 | COCC1CNCNC1 +is 6h-1,2-oxazine ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COCC1CNCNC1 +is 1,2,5-oxathiazine ring present | 0.0000 | COCC1CNCNC1 +is 1,2,6-oxathiazine ring present | 0.0000 | COCC1CNCNC1 +is 1,2,4-oxadiazine ring present | 0.0000 | COCC1CNCNC1 +is 1,3,5-oxadiazine ring present | 0.0000 | COCC1CNCNC1 +is morpholine ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain azepine rin | 0.0000 | COCC1CNCNC1 +is oxepin ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain thiepin rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COCC1CNCNC1 +is indene ring present | 0.0000 | COCC1CNCNC1 +is 2h-indene ring present | 0.0000 | COCC1CNCNC1 +is benzofuran ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain isobenzofuran rin | 0.0000 | COCC1CNCNC1 +is benzo-b-thiophene ring present | 0.0000 | COCC1CNCNC1 +is benzo-c-thiophene ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain indole rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 3h-indole rin | 0.0000 | COCC1CNCNC1 +is 1h-indole ring present | 0.0000 | COCC1CNCNC1 +is cyclopenta-b-pyridine ring present | 0.0000 | COCC1CNCNC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COCC1CNCNC1 +is indazole ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain benzisoxazole rin | 0.0000 | COCC1CNCNC1 +does the molecule contain benzoxazole rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COCC1CNCNC1 +does the molecule contain naphthalene rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COCC1CNCNC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COCC1CNCNC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COCC1CNCNC1 +is quinoline ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain isoquinoline rin | 0.0000 | COCC1CNCNC1 +does the molecule contain cinnoline rin | 0.0000 | COCC1CNCNC1 +is quinazoline ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | COCC1CNCNC1 +is 1,6-napthyridine ring present | 0.0000 | COCC1CNCNC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COCC1CNCNC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COCC1CNCNC1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COCC1CNCNC1 +is anthracene ring present | 0.0000 | COCC1CNCNC1 +does the molecule contain phenanthrene rin | 0.0000 | COCC1CNCNC1 +does the molecule contain phenalene rin | 0.0000 | COCC1CNCNC1 +is fluorene ring present | 0.0000 | COCC1CNCNC1 +is carbazole ring present | 0.0000 | COCC1CNCNC1 +is xanthene ring present | 0.0000 | COCC1CNCNC1 +is acridine ring present | 0.0000 | COCC1CNCNC1 +is norpinane ring present | 0.0000 | COCC1CNCNC1 +is 7h-purine ring present | 0.0000 | COCC1CNCNC1 +is steroid-ring-system ring present | 0.0000 | COCC1CNCNC1 +single bonds count | 32.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of double bonds | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of triple bonds | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of quadruple bonds | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +quintuple bonds count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of hextuple bonds | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +one and a half bonds count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +total number of two and a half bonds | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +total number of three and a half bonds | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +total number of four and a half bonds | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +total number of five and a half bonds | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +total number of aromatic bonds | 16.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +ionic bonds count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of hydrogen bonds | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +three-center bonds count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +dative one-electron bonds count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +dative two-electron bonds count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of zero-order bonds | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of bonds | 48.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of rotable bonds | 10.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +valence electrons count | 126.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +molecular weight | 0.0926 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +carbon atoms ratio | 0.3913 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +hydrogen atoms ratio | 0.4783 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +nitrogen atoms ratio | 0.0870 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +oxygen atoms ratio | 0.0435 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of carbon atoms | 18.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +total number of hydrogen atoms | 22.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of nitrogen atoms | 4.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of oxygen atoms | 2.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +total number of atoms | 46.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +total number of hydrogen bond acceptors | 6.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +hydrogen bond donors count | 2.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +first PMI | 0.0046 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +second principal moments ratio (PMI) | 0.0066 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +third principal moments ratio | 0.0071 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.6959 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +eccentricity | 0.9887 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +first normalized principal moments ratio | 0.1502 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +second normalized principal moments ratio | 0.9218 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +radius of gyration of a molecule | 4.2898 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +spherocity index | 0.1237 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +unique canonical carbon rankings | 16.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +unique canonical hydrogen rankings | 11.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +unique canonical nitrogen rankings | 4.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +unique canonical oxygen rankings | 2.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of unique environments for phosphorus | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +unique canonical sulfur rankings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of unique environments for fluorine | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +unique canonical chlorine rankings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +unique canonical bromine rankings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +unique canonical iodine rankings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of CHO2 groups | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +carbonyl group count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of C4H10O groups | 1.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of alkanol groups | 1.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of thiol groups | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of halogen groups | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +amine group count | 1.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +amide group count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of ketone groups | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is carboxyl group present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain carbonyl group | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is ether group present | 1.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is alkanol group present | 1.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is thiol group present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain halogen group | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is amine group present | 1.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain amide group | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain ketone group | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +cyclopropane rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +spiropentane rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of cyclobutane rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of cyclopentane rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of furan rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of thiophene rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of pyrrole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 2h-pyrrole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +3h-pyrrole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of pyrazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 2h-imidazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,2,3-triazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,2,4-triazole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,2-dithiole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,3-dithiole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of isoxazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +oxazole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of thiazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of isothiazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,2,4-oxadiazole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,2,5-oxadiazole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,3,4-oxadiazole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,3,2-dioxazole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,3,4-dioxazole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,3-oxathiole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of benzene rings | 1.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of cyclohexane rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +2h-pyran rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +4h-pyran rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +2h-pyran-2-one rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 4h-pyran-4-one rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,2-dioxin rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,3-dioxin rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +pyridine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of pyridazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of pyrimidine rings | 1.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +pyrazine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of piperazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,3,5-triazine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,2,4-triazine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,2,3-triazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +4h-1,2-oxazine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +2h-1,3-oxazine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +6h-1,2-oxazine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,4-oxazine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,2,5-oxathiazine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +morpholine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +azepine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +oxepin rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +thiepin rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of indene rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +2h-indene rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of benzofuran rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +isobenzofuran rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of benzo-b-thiophene rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +benzo-c-thiophene rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of indole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +3h-indole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1h-indole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +indazole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of benzisoxazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of benzoxazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +2,1-benzisoxazole rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of naphthalene rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of octahydronaphthalene rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +2h-1-benzopyran rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +quinoline rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +isoquinoline rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +cinnoline rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of quinazoline rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,8-napthyhridine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,7-napththyridine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 1,5-napththridine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1,6-napthyridine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +anthracene rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of phenanthrene rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +phenalene rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of fluorene rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of carbazole rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +xanthene rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +acridine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of norpinane rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +7h-purine rings count | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of steroid-ring-system rings | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is cyclopropane ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain spiropentane rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is cyclobutane ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is cyclopentane ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain furan rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain thiophene rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is pyrrole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 2h-pyrrole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain pyrazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,3-dithiole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is isoxazole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is oxazole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is thiazole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is isothiazole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,3-oxathiole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain benzene rin | 1.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is cyclohexane ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 2h-pyran ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 2h-pyran-2-one ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 4h-pyran-4-one ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,3-dioxin ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is pyridine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain pyridazine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is pyrimidine ring present | 1.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is pyrazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is piperazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,3,5-triazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,2,4-triazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,2,3-triazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,4-oxazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain morpholine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is azepine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain oxepin rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain thiepin rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is indene ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 2h-indene rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is benzofuran ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is benzo-c-thiophene ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain indole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 3h-indole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1h-indole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is indazole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain benzoxazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain naphthalene rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is octahydronaphthalene ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain quinoline rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is isoquinoline ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is cinnoline ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain quinazoline rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,8-napthyhridine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,7-napththyridine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1,6-napthyridine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is anthracene ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain phenanthrene rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is phenalene ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is fluorene ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain carbazole rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain xanthene rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain acridine rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain norpinane rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +is 7h-purine ring present | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1 +number of single bonds | 22.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +double bonds count | 7.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +total number of triple bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of quadruple bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of quintuple bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +total number of hextuple bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +total number of one and a half bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of two and a half bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of three and a half bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +four and a half bonds count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +total number of five and a half bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +aromatic bonds count | 16.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +ionic bonds count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +hydrogen bonds count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of three-center bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of dative one-electron bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of dative two-electron bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +total number of zero-order bonds | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +bonds count | 45.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of rotable bonds | 7.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of valence electrons | 178.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +mass of a molecule | 0.1394 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +ratio of carbon atoms | 0.4419 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +hydrogen atoms ratio | 0.1860 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +percent of nitrogen atoms | 0.0465 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +oxygen atoms ratio | 0.3256 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +carbon atoms count | 19.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +hydrogen atoms count | 8.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +nitrogen atoms count | 2.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of oxygen atoms | 14.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of atoms | 43.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +hydrogen bond acceptors count | 16.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of hydrogen bond donors | 7.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1st principal moments ratio | 0.0162 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +2nd principal moments ratio | 0.0063 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +third principal moments ratio | 0.0093 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +the geometric deviation of a TRISO particle from a perfect sphere | 0.2433 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +eccentricity of a molecule | 0.9147 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +first normalized principal moments ratio | 0.4042 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +second normalized principal moments ratio | 0.6713 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +root-mean-square distance of the atoms from its center of mass | 3.9989 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +spherocity index of a molecule | 0.0958 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +unique canonical carbon rankings | 19.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of unique environments for hydrogen | 8.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of unique environments for nitrogen | 2.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +unique canonical oxygen rankings | 14.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +unique canonical phosphorus rankings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +unique canonical sulfur rankings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of unique environments for fluorine | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +unique canonical chlorine rankings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of unique environments for bromine | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of unique environments for iodine | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +carboxyl group count | 7.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +carbonyl group count | 7.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of ether groups | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +alkanol group count | 7.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of HSR groups | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of halogen groups | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of amine groups | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of amide groups | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +ketone group count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is carboxyl group present | 1.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is carbonyl group present | 1.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is ether group present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain alkanol group | 1.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is thiol group present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain halogen group | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain amine group | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is amide group present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is ketone group present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +cyclopropane rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of spiropentane rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +cyclobutane rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of cyclopentane rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +furan rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of thiophene rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of pyrrole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +2h-pyrrole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +3h-pyrrole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of pyrazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 2h-imidazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,2,3-triazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,2,4-triazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,2-dithiole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,3-dithiole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +3h-1,2-oxathiole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of isoxazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of oxazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of thiazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +isothiazole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,2,3-oxadiazole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,2,4-oxadiazole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,2,5-oxadiazole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,3,4-oxadiazole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,2,4-dioxazole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,3,2-dioxazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,3,4-dioxazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,3-oxathiole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of benzene rings | 2.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +cyclohexane rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +2h-pyran rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +4h-pyran rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +2h-pyran-2-one rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +4h-pyran-4-one rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,2-dioxin rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,3-dioxin rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +pyridine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +pyridazine rings count | 1.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of pyrimidine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +pyrazine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +piperazine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,3,5-triazine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,2,4-triazine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,2,3-triazine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 4h-1,2-oxazine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 2h-1,3-oxazine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 6h-1,3-oxazine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 6h-1,2-oxazine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,4-oxazine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +2h-1,2-oxazine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 4h-1,4-oxazine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,2,6-oxathiazine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,2,4-oxadiazine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of morpholine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +azepine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +oxepin rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +thiepin rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +4h-1,2-diazepine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +indene rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 2h-indene rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of benzofuran rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of isobenzofuran rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +benzo-b-thiophene rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +benzo-c-thiophene rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +indole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 3h-indole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1h-indole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +indazole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +benzisoxazole rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of benzoxazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 2,1-benzisoxazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of naphthalene rings | 1.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +octahydronaphthalene rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 2h-1-benzopyran rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +quinoline rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of isoquinoline rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of cinnoline rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of quinazoline rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 1,8-napthyhridine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,7-napththyridine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,5-napththridine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1,6-napthyridine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +2h-1,4-benzoxazine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +1h-2,3-benzoxazine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +4h-3,1-benzoxazine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +4h-1,3-benzoxazine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +anthracene rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +phenanthrene rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +phenalene rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +fluorene rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of carbazole rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +xanthene rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +acridine rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +norpinane rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +number of 7h-purine rings | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +steroid-ring-system rings count | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain cyclopropane rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is spiropentane ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is cyclobutane ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is cyclopentane ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is furan ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain thiophene rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is pyrrole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 2h-pyrrole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is pyrazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2,3-triazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2,4-triazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,3-dithiole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is isoxazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain oxazole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain thiazole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is isothiazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2,4-dioxazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,3-oxathiole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain benzene rin | 1.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain cyclohexane rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 2h-pyran rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 4h-pyran rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2-dioxin ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain pyridine rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is pyridazine ring present | 1.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain pyrimidine rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is pyrazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain piperazine rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,3,5-triazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2,3-triazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 2h-1,3-oxazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 6h-1,3-oxazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 6h-1,2-oxazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,4-oxazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 2h-1,2-oxazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 4h-1,4-oxazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is morpholine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is azepine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is oxepin ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is thiepin ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 4h-1,2-diazepine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain indene rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 2h-indene rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain benzofuran rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is isobenzofuran ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is benzo-c-thiophene ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is indole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 3h-indole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 1h-indole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is indazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is benzisoxazole ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain benzoxazole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain naphthalene rin | 1.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 2h-1-benzopyran ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is quinoline ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain isoquinoline rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain cinnoline rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain quinazoline rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,8-napthyhridine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1,6-napthyridine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain anthracene rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is phenanthrene ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain phenalene rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain fluorene rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain carbazole rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is xanthene ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +does the molecule contain acridine rin | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is norpinane ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is 7h-purine ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +is steroid-ring-system ring present | 0.0000 | O=C(O)c1cc2c(C(=O)O)c3c(C(=O)O)nnc(C(=O)O)c3c(C(=O)O)c2c(C(=O)O)c1C(=O)O +total number of single bonds | 30.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of double bonds | 3.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +total number of triple bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +quadruple bonds count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of quintuple bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +hextuple bonds count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +total number of one and a half bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of two and a half bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of three and a half bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of four and a half bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of five and a half bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +total number of aromatic bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +ionic bonds count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of hydrogen bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of three-center bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of dative one-electron bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of dative two-electron bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of zero-order bonds | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +bonds count | 33.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +total number of rotable bonds | 10.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +valence electrons count | 98.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +mass of a molecule | 0.0697 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +percent of carbon atoms | 0.2941 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +hydrogen atoms ratio | 0.5000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +percent of nitrogen atoms | 0.0294 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +ratio of oxygen atoms | 0.1765 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +total number of carbon atoms | 10.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +hydrogen atoms count | 17.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +total number of nitrogen atoms | 1.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +oxygen atoms count | 6.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +atoms count | 34.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of hydrogen bond acceptors | 6.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +total number of hydrogen bond donors | 2.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +first principal moments ratio | 0.0044 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +second principal moments ratio (PMI) | 0.0019 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +third principal moments ratio | 0.0022 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +asphericity of a molecule | 0.1043 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +eccentricity | 0.8896 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +first NPR | 0.4567 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +2nd normalized principal moments ratio | 0.8340 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +radius of gyration of a molecule | 2.8904 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +closeness to a perfect sphere | 0.3332 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +unique canonical carbon rankings | 7.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of unique environments for hydrogen | 6.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of unique environments for nitrogen | 1.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of unique environments for oxygen | 4.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +unique canonical phosphorus rankings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of unique environments for sulfur | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of unique environments for fluorine | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of unique environments for chlorine | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +unique canonical bromine rankings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of unique environments for iodine | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +carboxyl group count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of CO groups | 3.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +ether group count | 2.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +alkanol group count | 1.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of thiol groups | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of halogen groups | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of amine groups | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of amide groups | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of ketone groups | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is carboxyl group present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain carbonyl group | 1.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is ether group present | 1.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is alkanol group present | 1.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is thiol group present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is halogen group present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain amine group | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain amide group | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is ketone group present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +cyclopropane rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +spiropentane rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of cyclobutane rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +cyclopentane rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of furan rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +thiophene rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of pyrrole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +2h-pyrrole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +3h-pyrrole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +pyrazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +2h-imidazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,2,3-triazole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,2,4-triazole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,2-dithiole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,3-dithiole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +3h-1,2-oxathiole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of isoxazole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of oxazole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +thiazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +isothiazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,2,3-oxadiazole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,2,4-oxadiazole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,2,5-oxadiazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,3,4-oxadiazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,2,3,4-oxatriazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,2,3,5-oxatriazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +3h-1,2,3-dioxazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,2,4-dioxazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,3,2-dioxazole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,3,4-dioxazole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +5h-1,2,5-oxathiazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,3-oxathiole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of benzene rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +cyclohexane rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +2h-pyran rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 4h-pyran rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +2h-pyran-2-one rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +4h-pyran-4-one rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,2-dioxin rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,3-dioxin rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +pyridine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +pyridazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of pyrimidine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of pyrazine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of piperazine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,3,5-triazine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,2,4-triazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,2,3-triazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 4h-1,2-oxazine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 2h-1,3-oxazine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +6h-1,3-oxazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 6h-1,2-oxazine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,4-oxazine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +2h-1,2-oxazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +4h-1,4-oxazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,2,5-oxathiazine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,2,6-oxathiazine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,2,4-oxadiazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,3,5-oxadiazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +morpholine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of azepine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +oxepin rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of thiepin rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 4h-1,2-diazepine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of indene rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 2h-indene rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +benzofuran rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +isobenzofuran rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of benzo-b-thiophene rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +benzo-c-thiophene rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of indole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 3h-indole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1h-indole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +cyclopenta-b-pyridine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of indazole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of benzisoxazole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of benzoxazole rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +2,1-benzisoxazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +naphthalene rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +octahydronaphthalene rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +2h-1-benzopyran rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +4h-1-benzopyran-4-one rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +3h-2-benzopyran-1-one rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of quinoline rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of isoquinoline rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of cinnoline rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +quinazoline rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,8-napthyhridine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,7-napththyridine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1,5-napththridine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 1,6-napthyridine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +2h-1,3-benzoxazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +2h-1,4-benzoxazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +1h-2,3-benzoxazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +4h-3,1-benzoxazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of 2h-1,2-benzoxazine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +4h-1,3-benzoxazine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +anthracene rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +phenanthrene rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of phenalene rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of fluorene rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +carbazole rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +xanthene rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of acridine rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of norpinane rings | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +7h-purine rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +steroid-ring-system rings count | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain cyclopropane rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain spiropentane rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is cyclobutane ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain cyclopentane rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is furan ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is thiophene ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is pyrrole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 2h-pyrrole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 3h-pyrrole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is pyrazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 2h-imidazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,2,3-triazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,2-dithiole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,3-dithiole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is isoxazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain oxazole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is thiazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain isothiazole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,2,5-oxadiazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,2,4-dioxazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,3,2-dioxazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,3,4-dioxazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is benzene ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is cyclohexane ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 2h-pyran ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 4h-pyran rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 4h-pyran-4-one ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,2-dioxin rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,3-dioxin ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain pyridine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain pyridazine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is pyrimidine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is pyrazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is piperazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,2,3-triazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 2h-1,3-oxazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 6h-1,3-oxazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 6h-1,2-oxazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,4-oxazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 2h-1,2-oxazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 4h-1,4-oxazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,2,5-oxathiazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,2,4-oxadiazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,3,5-oxadiazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain morpholine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is azepine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is oxepin ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain thiepin rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 4h-1,2-diazepine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain indene rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 2h-indene ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain benzofuran rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain isobenzofuran rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is benzo-c-thiophene ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain indole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 3h-indole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1h-indole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is cyclopenta-b-pyridine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is indazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain benzisoxazole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain benzoxazole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain naphthalene rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain octahydronaphthalene rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 2h-1-benzopyran ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain quinoline rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is isoquinoline ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is cinnoline ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is quinazoline ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 1,5-napththridine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1,6-napthyridine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 2h-1,3-benzoxazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 1h-2,3-benzoxazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 4h-3,1-benzoxazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 2h-1,2-benzoxazine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain anthracene rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain phenanthrene rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is phenalene ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain fluorene rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is carbazole ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain xanthene rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain acridine rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is norpinane ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +is 7h-purine ring present | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +does the molecule contain steroid-ring-system rin | 0.0000 | CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC +number of single bonds | 33.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of double bonds | 4.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +triple bonds count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of quadruple bonds | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of quintuple bonds | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +hextuple bonds count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +total number of one and a half bonds | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +total number of two and a half bonds | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +three and a half bonds count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +four and a half bonds count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +total number of five and a half bonds | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +total number of aromatic bonds | 17.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +total number of ionic bonds | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +hydrogen bonds count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +three-center bonds count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +dative one-electron bonds count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +total number of dative two-electron bonds | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of zero-order bonds | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of bonds | 54.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +total number of rotable bonds | 7.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +valence electrons count | 154.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +molecular mass | 0.1207 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +percent of carbon atoms | 0.4314 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +percent of hydrogen atoms | 0.4118 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +percent of nitrogen atoms | 0.0588 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +percent of oxygen atoms | 0.0784 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of carbon atoms | 22.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +total number of hydrogen atoms | 21.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +nitrogen atoms count | 3.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +total number of oxygen atoms | 4.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +total number of atoms | 51.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +total number of hydrogen bond acceptors | 5.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +hydrogen bond donors count | 1.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1st principal moments ratio | 0.0143 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +second principal moments ratio (PMI) | 0.0093 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +third PMI | 0.0113 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +asphericity of a molecule | 0.4106 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +eccentricity of a molecule | 0.9567 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1st normalized principal moments ratio | 0.2910 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +second normalized principal moments ratio | 0.8114 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +radius of gyration of a molecule | 4.7841 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +spherocity index | 0.2061 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +unique canonical carbon rankings | 18.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of unique environments for hydrogen | 12.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of unique environments for nitrogen | 3.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +unique canonical oxygen rankings | 3.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +unique canonical phosphorus rankings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +unique canonical sulfur rankings | 1.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +unique canonical fluorine rankings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +unique canonical chlorine rankings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +unique canonical bromine rankings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +unique canonical iodine rankings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of CHO2 groups | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +carbonyl group count | 1.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +ether group count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +alkanol group count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +thiol group count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +halogen group count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +amine group count | 1.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +amide group count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +ketone group count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is carboxyl group present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is carbonyl group present | 1.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is ether group present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain alkanol group | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is thiol group present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is halogen group present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain amine group | 1.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is amide group present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain ketone group | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +cyclopropane rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of spiropentane rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +cyclobutane rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of cyclopentane rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +furan rings count | 1.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of thiophene rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of pyrrole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +2h-pyrrole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +3h-pyrrole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of pyrazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 2h-imidazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,2,3-triazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,2,4-triazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,2-dithiole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,3-dithiole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of isoxazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of oxazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +thiazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +isothiazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,3,4-dioxazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,3-oxathiole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of benzene rings | 2.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +cyclohexane rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +2h-pyran rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +4h-pyran rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +4h-pyran-4-one rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,2-dioxin rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,3-dioxin rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of pyridine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +pyridazine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of pyrimidine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +pyrazine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +piperazine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,3,5-triazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,2,4-triazine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,2,3-triazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +4h-1,2-oxazine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +6h-1,3-oxazine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,4-oxazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,2,6-oxathiazine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +morpholine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of azepine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of oxepin rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +thiepin rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +indene rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 2h-indene rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of benzofuran rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +isobenzofuran rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of benzo-b-thiophene rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +benzo-c-thiophene rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of indole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +3h-indole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1h-indole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +indazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of benzisoxazole rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +benzoxazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +2,1-benzisoxazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +naphthalene rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of octahydronaphthalene rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +2h-1-benzopyran rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +quinoline rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +isoquinoline rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of cinnoline rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +quinazoline rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,7-napththyridine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1,5-napththridine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +anthracene rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of phenanthrene rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +phenalene rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of fluorene rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +carbazole rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of xanthene rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +acridine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of norpinane rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +7h-purine rings count | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +number of steroid-ring-system rings | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain cyclopropane rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain spiropentane rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is cyclobutane ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is cyclopentane ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is furan ring present | 1.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain thiophene rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is pyrrole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain pyrazole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 2h-imidazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,2,3-triazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is isoxazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is oxazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain thiazole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain isothiazole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,3-oxathiole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is benzene ring present | 1.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is cyclohexane ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 2h-pyran ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 4h-pyran ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,2-dioxin ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,3-dioxin ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain pyridine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain pyridazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain pyrimidine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain piperazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,2,3-triazine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,4-oxazine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain morpholine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain azepine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is oxepin ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is thiepin ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is indene ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is benzofuran ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is isobenzofuran ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is benzo-b-thiophene ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is benzo-c-thiophene ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is indole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 3h-indole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1h-indole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is indazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is benzisoxazole ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain benzoxazole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is naphthalene ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is quinoline ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is isoquinoline ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain cinnoline rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is quinazoline ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,7-napththyridine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,5-napththridine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 1,6-napthyridine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain anthracene rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is phenanthrene ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain phenalene rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is fluorene ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain carbazole rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is xanthene ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is acridine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain norpinane rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +is 7h-purine ring present | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1 +single bonds count | 28.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of double bonds | 3.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of triple bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of quadruple bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of quintuple bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of hextuple bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +one and a half bonds count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +total number of two and a half bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of three and a half bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +total number of four and a half bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of five and a half bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +aromatic bonds count | 12.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +total number of ionic bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of hydrogen bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +three-center bonds count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of dative one-electron bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of dative two-electron bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of zero-order bonds | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +bonds count | 43.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +rotable bonds count | 4.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of valence electrons | 132.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +molecular mass | 0.1133 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +carbon atoms ratio | 0.4146 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +hydrogen atoms ratio | 0.3902 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +percent of nitrogen atoms | 0.0244 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +ratio of oxygen atoms | 0.0976 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +carbon atoms count | 17.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of hydrogen atoms | 16.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +total number of nitrogen atoms | 1.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of oxygen atoms | 4.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of atoms | 41.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +total number of hydrogen bond acceptors | 5.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of hydrogen bond donors | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +first PMI | 0.0053 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +second PMI | 0.0116 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +third PMI | 0.0119 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +the deviation of a surface or object from a perfect sphere | 0.7181 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +eccentricity | 0.9946 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +first NPR | 0.1040 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +2nd normalized principal moments ratio | 0.9632 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +RMS distance of the molecule's atoms from its center of mass | 5.0123 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +spherocity index of a molecule | 0.1357 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +unique canonical carbon rankings | 11.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +unique canonical hydrogen rankings | 6.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of unique environments for nitrogen | 1.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +unique canonical oxygen rankings | 3.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +unique canonical phosphorus rankings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of unique environments for sulfur | 2.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +unique canonical fluorine rankings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +unique canonical chlorine rankings | 1.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +unique canonical bromine rankings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +unique canonical iodine rankings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of CHO2 groups | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of CO groups | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of ether groups | 1.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of alkanol groups | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of thiol groups | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of halogen groups | 1.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of amine groups | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +amide group count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +ketone group count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain carboxyl group | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is carbonyl group present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain ether group | 1.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain alkanol group | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is thiol group present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is halogen group present | 1.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is amine group present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain amide group | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is ketone group present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of cyclopropane rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +spiropentane rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of cyclobutane rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of cyclopentane rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of furan rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of thiophene rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +pyrrole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 2h-pyrrole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +3h-pyrrole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of pyrazole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +2h-imidazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,2,3-triazole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,2,4-triazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,2-dithiole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,3-dithiole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +3h-1,2-oxathiole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of isoxazole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +oxazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of thiazole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +isothiazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,2,3-oxadiazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,2,4-oxadiazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,2,5-oxadiazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,3,4-oxadiazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,2,4-dioxazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,3,2-dioxazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,3-oxathiole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +benzene rings count | 2.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +cyclohexane rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +2h-pyran rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 4h-pyran rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +2h-pyran-2-one rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 4h-pyran-4-one rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,2-dioxin rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,3-dioxin rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +pyridine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +pyridazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +pyrimidine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +pyrazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of piperazine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,3,5-triazine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,2,4-triazine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,2,3-triazine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +2h-1,3-oxazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +6h-1,2-oxazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,4-oxazine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +2h-1,2-oxazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +4h-1,4-oxazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,2,5-oxathiazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,2,6-oxathiazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,3,5-oxadiazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +morpholine rings count | 1.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +azepine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +oxepin rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of thiepin rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of indene rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 2h-indene rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +benzofuran rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +isobenzofuran rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of benzo-b-thiophene rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +benzo-c-thiophene rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of indole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +3h-indole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1h-indole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +indazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +benzisoxazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +benzoxazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +2,1-benzisoxazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of naphthalene rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +octahydronaphthalene rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 2h-1-benzopyran rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +quinoline rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +isoquinoline rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of cinnoline rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of quinazoline rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,8-napthyhridine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,7-napththyridine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +1,5-napththridine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1,6-napthyridine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of anthracene rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +phenanthrene rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of phenalene rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of fluorene rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +carbazole rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +xanthene rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of acridine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +norpinane rings count | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of 7h-purine rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +number of steroid-ring-system rings | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is cyclopropane ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is spiropentane ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is cyclobutane ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain cyclopentane rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain furan rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain thiophene rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain pyrrole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 3h-pyrrole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain pyrazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 2h-imidazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,2-dithiole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,3-dithiole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain isoxazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain oxazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is thiazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain isothiazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,3-oxathiole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain benzene rin | 1.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is cyclohexane ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 4h-pyran ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 2h-pyran-2-one ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,2-dioxin ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,3-dioxin ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain pyridine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is pyridazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain pyrimidine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is pyrazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain piperazine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,2,3-triazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,4-oxazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain morpholine rin | 1.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is azepine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is oxepin ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain thiepin rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain indene rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 2h-indene ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is benzofuran ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is benzo-c-thiophene ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is indole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 3h-indole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1h-indole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is indazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is benzisoxazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is benzoxazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is naphthalene ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is octahydronaphthalene ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is quinoline ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain isoquinoline rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is cinnoline ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain quinazoline rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,8-napthyhridine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1,5-napththridine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain anthracene rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain phenanthrene rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain phenalene rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is fluorene ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is carbazole ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is xanthene ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain acridine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain norpinane rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +does the molecule contain 7h-purine rin | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +is steroid-ring-system ring present | 0.0000 | O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1 +total number of single bonds | 23.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +double bonds count | 3.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of triple bonds | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of quadruple bonds | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +total number of quintuple bonds | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of hextuple bonds | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +total number of one and a half bonds | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of two and a half bonds | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +total number of three and a half bonds | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +four and a half bonds count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +five and a half bonds count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +total number of aromatic bonds | 6.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +total number of ionic bonds | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +hydrogen bonds count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +total number of three-center bonds | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +total number of dative one-electron bonds | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +dative two-electron bonds count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +total number of zero-order bonds | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +bonds count | 32.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of rotable bonds | 1.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of valence electrons | 92.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +molecular weight | 0.0689 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +percent of carbon atoms | 0.4333 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +ratio of hydrogen atoms | 0.4000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +nitrogen atoms ratio | 0.0667 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +ratio of oxygen atoms | 0.1000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of carbon atoms | 13.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +total number of hydrogen atoms | 12.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +nitrogen atoms count | 2.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of oxygen atoms | 3.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +atoms count | 30.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of hydrogen bond acceptors | 5.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +total number of hydrogen bond donors | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +first PMI | 0.0039 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +second principal moments ratio (PMI) | 0.0021 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +2nd principal moments ratio (PMI) | 0.0028 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +the deviation of a surface or object from a perfect sphere | 0.3253 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +eccentricity | 0.9463 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1st normalized principal moments ratio | 0.3234 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +2nd normalized principal moments ratio | 0.7596 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +root-mean-square distance of the atoms from its center of mass | 3.1033 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +spherocity index | 0.2746 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of unique environments for carbon | 11.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of unique environments for hydrogen | 6.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +unique canonical nitrogen rankings | 2.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of unique environments for oxygen | 3.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +unique canonical phosphorus rankings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +unique canonical sulfur rankings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +unique canonical fluorine rankings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of unique environments for chlorine | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of unique environments for bromine | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +unique canonical iodine rankings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of carboxyl groups | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of CO groups | 2.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +ether group count | 1.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +alkanol group count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of thiol groups | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of halogen groups | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of amine groups | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of amide groups | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +ketone group count | 2.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is carboxyl group present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain carbonyl group | 1.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain ether group | 1.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain alkanol group | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain thiol group | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain halogen group | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is amine group present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain amide group | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is ketone group present | 1.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +cyclopropane rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of spiropentane rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +cyclobutane rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of cyclopentane rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +furan rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +thiophene rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of pyrrole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 2h-pyrrole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 3h-pyrrole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +pyrazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +2h-imidazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,2,3-triazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,2,4-triazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,2-dithiole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,3-dithiole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +3h-1,2-oxathiole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +isoxazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of oxazole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of thiazole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of isothiazole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,2,3-oxadiazole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,2,4-oxadiazole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,2,5-oxadiazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,3,4-oxadiazole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,2,3,5-oxatriazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +3h-1,2,3-dioxazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,2,4-dioxazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,3,2-dioxazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,3,4-dioxazole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,3-oxathiole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +benzene rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of cyclohexane rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 2h-pyran rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 4h-pyran rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 2h-pyran-2-one rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +4h-pyran-4-one rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,2-dioxin rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,3-dioxin rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +pyridine rings count | 1.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +pyridazine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +pyrimidine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of pyrazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +piperazine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,3,5-triazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,2,4-triazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,2,3-triazine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +4h-1,2-oxazine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 2h-1,3-oxazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 6h-1,3-oxazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 6h-1,2-oxazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,4-oxazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +2h-1,2-oxazine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +4h-1,4-oxazine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,2,5-oxathiazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,2,6-oxathiazine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,2,4-oxadiazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,3,5-oxadiazine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of morpholine rings | 1.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +azepine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of oxepin rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +thiepin rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +4h-1,2-diazepine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +indene rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 2h-indene rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +benzofuran rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of isobenzofuran rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +benzo-b-thiophene rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +benzo-c-thiophene rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of indole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +3h-indole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1h-indole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +cyclopenta-b-pyridine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +indazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of benzisoxazole rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +benzoxazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +2,1-benzisoxazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +naphthalene rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of octahydronaphthalene rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +2h-1-benzopyran rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1h-2-benzopyran-1-one rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +3h-2-benzopyran-1-one rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of quinoline rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +isoquinoline rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of cinnoline rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of quinazoline rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 1,8-napthyhridine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,7-napththyridine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,5-napththridine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1,6-napthyridine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +2h-1,3-benzoxazine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +1h-2,3-benzoxazine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +4h-3,1-benzoxazine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of anthracene rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of phenanthrene rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +phenalene rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +fluorene rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +carbazole rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +xanthene rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +acridine rings count | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of norpinane rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of 7h-purine rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +number of steroid-ring-system rings | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is cyclopropane ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain spiropentane rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is cyclobutane ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is cyclopentane ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is furan ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is thiophene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain pyrrole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain pyrazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 2h-imidazole ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,2,3-triazole ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,3-dithiole ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 3h-1,2-oxathiole ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain isoxazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain oxazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain thiazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain isothiazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,2,4-oxadiazole ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,3,2-dioxazole ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,3,4-dioxazole ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is benzene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain cyclohexane rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 2h-pyran ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 4h-pyran ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 2h-pyran-2-one ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,2-dioxin ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,3-dioxin ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is pyridine ring present | 1.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is pyridazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is pyrimidine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is pyrazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is piperazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,3,5-triazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,2,3-triazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 2h-1,3-oxazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 6h-1,3-oxazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,4-oxazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 4h-1,4-oxazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,2,5-oxathiazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,2,6-oxathiazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,3,5-oxadiazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is morpholine ring present | 1.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain azepine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain oxepin rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is thiepin ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 4h-1,2-diazepine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain indene rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 2h-indene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain benzofuran rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain isobenzofuran rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is benzo-b-thiophene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is benzo-c-thiophene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain indole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 3h-indole ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1h-indole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is cyclopenta-b-pyridine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is indazole ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is benzisoxazole ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain benzoxazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is naphthalene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 2h-1-benzopyran ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is quinoline ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is isoquinoline ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain cinnoline rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is quinazoline ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1,7-napththyridine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is anthracene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is phenanthrene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is phenalene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is fluorene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain carbazole rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is xanthene ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain acridine rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain norpinane rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +is 7h-purine ring present | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +does the molecule contain steroid-ring-system rin | 0.0000 | O=C1C=C(N2CCOCC2)c2cnccc2C1=O +single bonds count | 19.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +double bonds count | 2.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +triple bonds count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of quadruple bonds | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of quintuple bonds | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +hextuple bonds count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +total number of one and a half bonds | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +two and a half bonds count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +three and a half bonds count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +four and a half bonds count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +five and a half bonds count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +aromatic bonds count | 6.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +ionic bonds count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +hydrogen bonds count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +total number of three-center bonds | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +total number of dative one-electron bonds | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +dative two-electron bonds count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of zero-order bonds | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +bonds count | 27.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of rotable bonds | 2.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of valence electrons | 84.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +mass of a molecule | 0.0726 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +carbon atoms ratio | 0.4615 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +hydrogen atoms ratio | 0.3846 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +nitrogen atoms ratio | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +oxygen atoms ratio | 0.0769 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of carbon atoms | 12.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +total number of hydrogen atoms | 10.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of nitrogen atoms | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of oxygen atoms | 2.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +total number of atoms | 26.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +hydrogen bond acceptors count | 2.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +hydrogen bond donors count | 1.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1st principal moments ratio | 0.0038 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +second principal moments ratio (PMI) | 0.0026 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +third PMI | 0.0029 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +the deviation of a surface or object from a perfect sphere | 0.5463 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +eccentricity | 0.9533 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +first NPR | 0.3021 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +2nd normalized principal moments ratio | 0.8868 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +RMS distance of the molecule's atoms from its center of mass | 3.1532 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +spherocity index | 0.4101 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of unique environments for carbon | 12.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of unique environments for hydrogen | 8.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of unique environments for nitrogen | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of unique environments for oxygen | 2.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of unique environments for phosphorus | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of unique environments for sulfur | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +unique canonical fluorine rankings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of unique environments for chlorine | 2.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of unique environments for bromine | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of unique environments for iodine | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +carboxyl group count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +carbonyl group count | 1.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of ether groups | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of alkanol groups | 1.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +thiol group count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +halogen group count | 2.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of amine groups | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of amide groups | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of ketone groups | 1.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is carboxyl group present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain carbonyl group | 1.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain ether group | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain alkanol group | 1.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain thiol group | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is halogen group present | 1.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain amine group | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is amide group present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain ketone group | 1.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +cyclopropane rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of spiropentane rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +cyclobutane rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of cyclopentane rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of furan rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +thiophene rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +pyrrole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +2h-pyrrole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 3h-pyrrole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of pyrazole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +2h-imidazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,2,3-triazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,2,4-triazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,2-dithiole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,3-dithiole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +3h-1,2-oxathiole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +isoxazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of oxazole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of thiazole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +isothiazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,2,3-oxadiazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,2,4-oxadiazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,2,5-oxadiazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,3,4-oxadiazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,3-oxathiole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +benzene rings count | 1.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +cyclohexane rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 2h-pyran rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 4h-pyran rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 2h-pyran-2-one rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +4h-pyran-4-one rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,2-dioxin rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,3-dioxin rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of pyridine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of pyridazine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of pyrimidine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +pyrazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of piperazine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,3,5-triazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,2,4-triazine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,2,3-triazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +4h-1,2-oxazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +2h-1,3-oxazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +6h-1,2-oxazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,4-oxazine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +2h-1,2-oxazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,2,6-oxathiazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,3,5-oxadiazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +morpholine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of azepine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +oxepin rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of thiepin rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 4h-1,2-diazepine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of indene rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +2h-indene rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of benzofuran rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +isobenzofuran rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of benzo-b-thiophene rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +benzo-c-thiophene rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of indole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +3h-indole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1h-indole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of indazole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +benzisoxazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of benzoxazole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +naphthalene rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +octahydronaphthalene rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +2h-1-benzopyran rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of quinoline rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +isoquinoline rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of cinnoline rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of quinazoline rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1,8-napthyhridine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,7-napththyridine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,5-napththridine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 1,6-napthyridine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of anthracene rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of phenanthrene rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +phenalene rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of fluorene rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +carbazole rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +xanthene rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +acridine rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of norpinane rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +number of 7h-purine rings | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +steroid-ring-system rings count | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain cyclopropane rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is spiropentane ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is cyclobutane ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is cyclopentane ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is furan ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain thiophene rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is pyrrole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 2h-pyrrole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is pyrazole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,2-dithiole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,3-dithiole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain isoxazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain oxazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is thiazole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain isothiazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is benzene ring present | 1.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain cyclohexane rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 4h-pyran ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,2-dioxin ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain pyridine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain pyridazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain pyrimidine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is pyrazine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain piperazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,2,4-triazine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,2,3-triazine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is morpholine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is azepine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain oxepin rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is thiepin ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is indene ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 2h-indene rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is benzofuran ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is benzo-b-thiophene ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is indole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 3h-indole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1h-indole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is indazole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is benzisoxazole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is benzoxazole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain naphthalene rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is octahydronaphthalene ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain quinoline rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain isoquinoline rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain cinnoline rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain quinazoline rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,7-napththyridine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 1,6-napthyridine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain anthracene rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain phenanthrene rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is phenalene ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is fluorene ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain carbazole rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain xanthene rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain acridine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is norpinane ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +does the molecule contain 7h-purine rin | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +is steroid-ring-system ring present | 0.0000 | O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1 +total number of single bonds | 31.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +total number of double bonds | 3.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of triple bonds | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +quadruple bonds count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of quintuple bonds | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of hextuple bonds | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +one and a half bonds count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +two and a half bonds count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of three and a half bonds | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of four and a half bonds | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +total number of five and a half bonds | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +total number of aromatic bonds | 17.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +ionic bonds count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of hydrogen bonds | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of three-center bonds | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +dative one-electron bonds count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of dative two-electron bonds | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +total number of zero-order bonds | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +total number of bonds | 51.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +total number of rotable bonds | 7.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +valence electrons count | 150.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +mass of a molecule | 0.1178 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +carbon atoms ratio | 0.4167 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +percent of hydrogen atoms | 0.3958 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +percent of nitrogen atoms | 0.0625 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +oxygen atoms ratio | 0.1042 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +carbon atoms count | 20.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of hydrogen atoms | 19.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of nitrogen atoms | 3.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +total number of oxygen atoms | 5.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +atoms count | 48.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of hydrogen bond acceptors | 7.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of hydrogen bond donors | 1.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1st principal moments ratio | 0.0107 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +2nd principal moments ratio | 0.0080 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +third PMI | 0.0101 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +the deviation of a surface or object from a perfect sphere | 0.4394 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +eccentricity | 0.9693 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1st normalized principal moments ratio | 0.2459 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +second NPR | 0.7828 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +root-mean-square distance of the atoms from its center of mass | 4.4870 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +closeness to a perfect sphere | 0.0678 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +unique canonical carbon rankings | 18.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of unique environments for hydrogen | 12.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +unique canonical nitrogen rankings | 3.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +unique canonical oxygen rankings | 4.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +unique canonical phosphorus rankings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of unique environments for sulfur | 1.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +unique canonical fluorine rankings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +unique canonical chlorine rankings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of unique environments for bromine | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of unique environments for iodine | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of CHO2 groups | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +carbonyl group count | 1.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of C4H10O groups | 2.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of alkanol groups | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of thiol groups | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +halogen group count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of amine groups | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +amide group count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of ketone groups | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is carboxyl group present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain carbonyl group | 1.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain ether group | 1.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is alkanol group present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is thiol group present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain halogen group | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is amine group present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain amide group | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain ketone group | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of cyclopropane rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of spiropentane rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +cyclobutane rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of cyclopentane rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +furan rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of thiophene rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +pyrrole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +2h-pyrrole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +3h-pyrrole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +pyrazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 2h-imidazole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,2,3-triazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,2,4-triazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,2-dithiole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,3-dithiole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 3h-1,2-oxathiole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +isoxazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of oxazole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of thiazole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of isothiazole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,2,3-oxadiazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,2,5-oxadiazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,3,4-oxadiazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +3h-1,2,3-dioxazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,2,4-dioxazole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,3,2-dioxazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,3,4-dioxazole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,3-oxathiole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +benzene rings count | 2.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of cyclohexane rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 2h-pyran rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +4h-pyran rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +2h-pyran-2-one rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 4h-pyran-4-one rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,2-dioxin rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,3-dioxin rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +pyridine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of pyridazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +pyrimidine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of pyrazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +piperazine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,3,5-triazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,2,4-triazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,2,3-triazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +4h-1,2-oxazine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 2h-1,3-oxazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 6h-1,3-oxazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 6h-1,2-oxazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,4-oxazine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +2h-1,2-oxazine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +4h-1,4-oxazine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,2,5-oxathiazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,2,4-oxadiazine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,3,5-oxadiazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +morpholine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of azepine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of oxepin rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +thiepin rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +4h-1,2-diazepine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of indene rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +2h-indene rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of benzofuran rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of isobenzofuran rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of benzo-b-thiophene rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +benzo-c-thiophene rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +indole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 3h-indole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1h-indole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of indazole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +benzisoxazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of benzoxazole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 2,1-benzisoxazole rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +naphthalene rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +octahydronaphthalene rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 2h-1-benzopyran rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +4h-1-benzopyran-4-one rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1h-2-benzopyran-1-one rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of quinoline rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +isoquinoline rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of cinnoline rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of quinazoline rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,8-napthyhridine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,7-napththyridine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +1,5-napththridine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1,6-napthyridine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +4h-3,1-benzoxazine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +anthracene rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +phenanthrene rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of phenalene rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +fluorene rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +carbazole rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +xanthene rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +acridine rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +norpinane rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of 7h-purine rings | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +steroid-ring-system rings count | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain cyclopropane rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is spiropentane ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is cyclobutane ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain cyclopentane rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain furan rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is thiophene ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is pyrrole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 2h-pyrrole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 3h-pyrrole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is pyrazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,2,3-triazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,2,4-triazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,3-dithiole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain isoxazole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain oxazole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is thiazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain isothiazole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,2,4-oxadiazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,2,4-dioxazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,3-oxathiole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is benzene ring present | 1.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain cyclohexane rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 2h-pyran rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 4h-pyran rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 2h-pyran-2-one ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,2-dioxin ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,3-dioxin rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain pyridine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain pyridazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is pyrimidine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is pyrazine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain piperazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 2h-1,3-oxazine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 6h-1,2-oxazine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,4-oxazine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 4h-1,4-oxazine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,2,5-oxathiazine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,2,4-oxadiazine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is morpholine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is azepine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is oxepin ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is thiepin ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 4h-1,2-diazepine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is indene ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 2h-indene rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is benzofuran ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is isobenzofuran ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is benzo-b-thiophene ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is benzo-c-thiophene ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is indole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 3h-indole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1h-indole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain indazole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is benzisoxazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is benzoxazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 2,1-benzisoxazole ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is naphthalene ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is octahydronaphthalene ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 2h-1-benzopyran ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain quinoline rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain isoquinoline rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain cinnoline rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain quinazoline rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,7-napththyridine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 1,5-napththridine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is anthracene ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is phenanthrene ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is phenalene ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is fluorene ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain carbazole rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is xanthene ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain acridine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +is norpinane ring present | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain 7h-purine rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 +number of single bonds | 48.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of double bonds | 2.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +triple bonds count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +total number of quadruple bonds | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +quintuple bonds count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of hextuple bonds | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +total number of one and a half bonds | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of two and a half bonds | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +three and a half bonds count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +four and a half bonds count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of five and a half bonds | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +aromatic bonds count | 6.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +ionic bonds count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of hydrogen bonds | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of three-center bonds | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +dative one-electron bonds count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of dative two-electron bonds | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +zero-order bonds count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +bonds count | 56.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of rotable bonds | 5.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +valence electrons count | 136.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +molecular weight | 0.0976 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +percent of carbon atoms | 0.3704 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +hydrogen atoms ratio | 0.5370 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +nitrogen atoms ratio | 0.0556 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +percent of oxygen atoms | 0.0370 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +carbon atoms count | 20.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of hydrogen atoms | 29.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +nitrogen atoms count | 3.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of oxygen atoms | 2.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +atoms count | 54.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +hydrogen bond acceptors count | 2.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +hydrogen bond donors count | 2.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +first PMI | 0.0092 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +2nd principal moments ratio | 0.0059 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +2nd principal moments ratio (PMI) | 0.0074 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +the deviation of a surface or object from a perfect sphere | 0.2608 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +eccentricity | 0.9574 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +first normalized principal moments ratio | 0.2888 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +second NPR | 0.7933 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +RMS distance of the molecule's atoms from its center of mass | 4.2698 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +spherocity index of a molecule | 0.1739 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of unique environments for carbon | 18.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of unique environments for hydrogen | 15.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of unique environments for nitrogen | 3.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +unique canonical oxygen rankings | 2.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of unique environments for phosphorus | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of unique environments for sulfur | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of unique environments for fluorine | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of unique environments for chlorine | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of unique environments for bromine | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of unique environments for iodine | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +carboxyl group count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +carbonyl group count | 2.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of ether groups | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +alkanol group count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of thiol groups | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +halogen group count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of amine groups | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +amide group count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +ketone group count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain carboxyl group | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain carbonyl group | 1.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is ether group present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is alkanol group present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is thiol group present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is halogen group present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is amine group present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain amide group | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is ketone group present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of cyclopropane rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +spiropentane rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +cyclobutane rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +cyclopentane rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +furan rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of thiophene rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +pyrrole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +2h-pyrrole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +3h-pyrrole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of pyrazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 2h-imidazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,2,3-triazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,2,4-triazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,2-dithiole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,3-dithiole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +3h-1,2-oxathiole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +isoxazole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of oxazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of thiazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +isothiazole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,2,4-oxadiazole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,2,5-oxadiazole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,2,4-dioxazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,3,2-dioxazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,3,4-dioxazole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,3-oxathiole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +benzene rings count | 1.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +cyclohexane rings count | 1.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +2h-pyran rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 4h-pyran rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +2h-pyran-2-one rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +4h-pyran-4-one rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,2-dioxin rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,3-dioxin rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of pyridine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of pyridazine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +pyrimidine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +pyrazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of piperazine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,3,5-triazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,2,4-triazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,2,3-triazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +4h-1,2-oxazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 2h-1,3-oxazine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +6h-1,3-oxazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 6h-1,2-oxazine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,4-oxazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +2h-1,2-oxazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +4h-1,4-oxazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,2,6-oxathiazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,3,5-oxadiazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of morpholine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +azepine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of oxepin rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of thiepin rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of indene rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 2h-indene rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +benzofuran rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of isobenzofuran rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of benzo-b-thiophene rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of benzo-c-thiophene rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of indole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 3h-indole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1h-indole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of indazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of benzisoxazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +benzoxazole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 2,1-benzisoxazole rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +naphthalene rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of octahydronaphthalene rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +2h-1-benzopyran rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of quinoline rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of isoquinoline rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +cinnoline rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +quinazoline rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +1,8-napthyhridine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,7-napththyridine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,5-napththridine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1,6-napthyridine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +2h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +4h-3,1-benzoxazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +2h-1,2-benzoxazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +4h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of anthracene rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of phenanthrene rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +phenalene rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of fluorene rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +carbazole rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +xanthene rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of acridine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of norpinane rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +number of 7h-purine rings | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +steroid-ring-system rings count | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain cyclopropane rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain spiropentane rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is cyclobutane ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is cyclopentane ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain furan rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is thiophene ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain pyrrole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 3h-pyrrole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain pyrazole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 2h-imidazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,2-dithiole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,3-dithiole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is isoxazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is oxazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain thiazole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is isothiazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,3,2-dioxazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,3,4-dioxazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is benzene ring present | 1.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain cyclohexane rin | 1.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 2h-pyran rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 4h-pyran ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,2-dioxin ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is pyridine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is pyridazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is pyrimidine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is pyrazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is piperazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,2,4-triazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,2,3-triazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 2h-1,3-oxazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 6h-1,2-oxazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 2h-1,2-oxazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain morpholine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain azepine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is oxepin ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain thiepin rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is indene ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain benzofuran rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain isobenzofuran rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain indole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 3h-indole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1h-indole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain indazole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is benzisoxazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is benzoxazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 2,1-benzisoxazole ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain naphthalene rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain quinoline rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain isoquinoline rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain cinnoline rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain quinazoline rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,8-napthyhridine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1,5-napththridine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is 2h-1,2-benzoxazine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is anthracene ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is phenanthrene ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is phenalene ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is fluorene ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain carbazole rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is xanthene ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is acridine ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain norpinane rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +does the molecule contain 7h-purine rin | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +is steroid-ring-system ring present | 0.0000 | Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C +single bonds count | 20.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of double bonds | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +triple bonds count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +total number of quadruple bonds | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +quintuple bonds count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +hextuple bonds count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +total number of one and a half bonds | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +total number of two and a half bonds | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of three and a half bonds | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +total number of four and a half bonds | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +total number of five and a half bonds | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +aromatic bonds count | 16.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of ionic bonds | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +hydrogen bonds count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of three-center bonds | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +total number of dative one-electron bonds | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +total number of dative two-electron bonds | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +zero-order bonds count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of bonds | 36.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +total number of rotable bonds | 6.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of valence electrons | 102.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +molecular mass | 0.0764 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +carbon atoms ratio | 0.3529 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +hydrogen atoms ratio | 0.4118 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +nitrogen atoms ratio | 0.2353 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +percent of oxygen atoms | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +carbon atoms count | 12.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +hydrogen atoms count | 14.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of nitrogen atoms | 8.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +total number of oxygen atoms | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +atoms count | 34.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of hydrogen bond acceptors | 8.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +total number of hydrogen bond donors | 6.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +first PMI | 0.0037 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +second PMI | 0.0029 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +third PMI | 0.0038 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.4679 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +eccentricity of a molecule | 0.9731 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +first normalized principal moments ratio | 0.2302 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +2nd normalized principal moments ratio | 0.7721 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +RMS distance of the molecule's atoms from its center of mass | 3.3640 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +spherocity index | 0.0161 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +unique canonical carbon rankings | 12.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of unique environments for hydrogen | 8.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +unique canonical nitrogen rankings | 8.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +unique canonical oxygen rankings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +unique canonical phosphorus rankings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +unique canonical sulfur rankings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of unique environments for fluorine | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of unique environments for chlorine | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of unique environments for bromine | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +unique canonical iodine rankings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of carboxyl groups | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of carbonyl groups | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of ether groups | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of alkanol groups | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +thiol group count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +halogen group count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of amine groups | 6.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +amide group count | 6.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +ketone group count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is carboxyl group present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is carbonyl group present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is ether group present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain alkanol group | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is thiol group present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain halogen group | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is amine group present | 1.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain amide group | 1.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is ketone group present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +cyclopropane rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of spiropentane rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +cyclobutane rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of cyclopentane rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +furan rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of thiophene rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +pyrrole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +2h-pyrrole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +3h-pyrrole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of pyrazole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +2h-imidazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,2,3-triazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,2,4-triazole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,2-dithiole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,3-dithiole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +3h-1,2-oxathiole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +isoxazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of oxazole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of thiazole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +isothiazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,2,3-oxadiazole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,2,4-oxadiazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,2,5-oxadiazole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,3,4-oxadiazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,2,3,4-oxatriazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,2,4-dioxazole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,3,2-dioxazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,3,4-dioxazole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,3-oxathiole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of benzene rings | 2.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of cyclohexane rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +2h-pyran rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 4h-pyran rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 2h-pyran-2-one rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +4h-pyran-4-one rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,2-dioxin rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,3-dioxin rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +pyridine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +pyridazine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of pyrimidine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of pyrazine rings | 1.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of piperazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,3,5-triazine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,2,4-triazine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,2,3-triazine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +4h-1,2-oxazine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 2h-1,3-oxazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 6h-1,3-oxazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 6h-1,2-oxazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,4-oxazine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +2h-1,2-oxazine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 4h-1,4-oxazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,2,5-oxathiazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,2,6-oxathiazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,2,4-oxadiazine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,3,5-oxadiazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of morpholine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of azepine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +oxepin rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +thiepin rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 4h-1,2-diazepine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +indene rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 2h-indene rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +benzofuran rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of isobenzofuran rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of benzo-b-thiophene rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of benzo-c-thiophene rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +indole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 3h-indole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1h-indole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of cyclopenta-b-pyridine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +indazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +benzisoxazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of benzoxazole rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +2,1-benzisoxazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +naphthalene rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +octahydronaphthalene rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 2h-1-benzopyran rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +2h-1-benzopyran-2-one rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +4h-1-benzopyran-4-one rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1h-2-benzopyran-1-one rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +3h-2-benzopyran-1-one rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +quinoline rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +isoquinoline rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +cinnoline rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of quinazoline rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 1,8-napthyhridine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,7-napththyridine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,5-napththridine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1,6-napthyridine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +2h-1,4-benzoxazine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +1h-2,3-benzoxazine rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of anthracene rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +phenanthrene rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +phenalene rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of fluorene rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +carbazole rings count | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of xanthene rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of acridine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of norpinane rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of 7h-purine rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +number of steroid-ring-system rings | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is cyclopropane ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain spiropentane rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain cyclobutane rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain cyclopentane rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain furan rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is thiophene ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is pyrrole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 2h-pyrrole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 3h-pyrrole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain pyrazole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 2h-imidazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,2,4-triazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,3-dithiole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 3h-1,2-oxathiole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is isoxazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain oxazole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is thiazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is isothiazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,2,3-oxadiazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,3,4-oxadiazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,2,4-dioxazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,3,2-dioxazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,3-oxathiole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain benzene rin | 1.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain cyclohexane rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 2h-pyran rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 4h-pyran ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,3-dioxin ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain pyridine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain pyridazine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain pyrimidine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is pyrazine ring present | 1.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain piperazine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,3,5-triazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 4h-1,2-oxazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 2h-1,3-oxazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 6h-1,2-oxazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,4-oxazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 2h-1,2-oxazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,2,5-oxathiazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,2,6-oxathiazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,2,4-oxadiazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,3,5-oxadiazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is morpholine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is azepine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is oxepin ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is thiepin ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 4h-1,2-diazepine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain indene rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 2h-indene rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain benzofuran rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain isobenzofuran rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is indole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 3h-indole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1h-indole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is cyclopenta-b-pyridine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is indazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is benzisoxazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain benzoxazole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain naphthalene rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is octahydronaphthalene ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 2h-1-benzopyran ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is quinoline ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain isoquinoline rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain cinnoline rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain quinazoline rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 1,7-napththyridine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 4h-3,1-benzoxazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is anthracene ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain phenanthrene rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is phenalene ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is fluorene ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is carbazole ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is xanthene ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is acridine ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +is norpinane ring present | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain 7h-purine rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +does the molecule contain steroid-ring-system rin | 0.0000 | Nc1cc(N)c2nc3c(N)c(N)c(N)c(N)c3nc2c1 +single bonds count | 19.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of double bonds | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +triple bonds count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +quadruple bonds count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +total number of quintuple bonds | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +hextuple bonds count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +one and a half bonds count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +total number of two and a half bonds | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +total number of three and a half bonds | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +total number of four and a half bonds | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +total number of five and a half bonds | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of aromatic bonds | 18.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +total number of ionic bonds | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +total number of hydrogen bonds | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +three-center bonds count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of dative one-electron bonds | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of dative two-electron bonds | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +zero-order bonds count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +bonds count | 38.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of rotable bonds | 4.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +valence electrons count | 108.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +molecular mass | 0.0822 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +carbon atoms ratio | 0.4722 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +percent of hydrogen atoms | 0.3889 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +ratio of nitrogen atoms | 0.1111 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +oxygen atoms ratio | 0.0278 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +total number of carbon atoms | 17.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +hydrogen atoms count | 14.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +total number of nitrogen atoms | 4.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +total number of oxygen atoms | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +total number of atoms | 36.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +hydrogen bond acceptors count | 4.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +hydrogen bond donors count | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +first principal moments ratio | 0.0038 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +2nd principal moments ratio | 0.0059 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +third PMI | 0.0065 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +asphericity of a molecule | 0.6499 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +eccentricity of a molecule | 0.9909 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +first NPR | 0.1346 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +second NPR | 0.8869 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +RMS distance of the molecule's atoms from its center of mass | 4.3033 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +closeness to a perfect sphere | 0.0553 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of unique environments for carbon | 17.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +unique canonical hydrogen rankings | 12.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of unique environments for nitrogen | 4.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +unique canonical oxygen rankings | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +unique canonical phosphorus rankings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of unique environments for sulfur | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of unique environments for fluorine | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of unique environments for chlorine | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of unique environments for bromine | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +unique canonical iodine rankings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of CHO2 groups | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +carbonyl group count | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of C4H10O groups | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of alkanol groups | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of thiol groups | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of halogen groups | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of amine groups | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of amide groups | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of ketone groups | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is carboxyl group present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain carbonyl group | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is ether group present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is alkanol group present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain thiol group | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain halogen group | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is amine group present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain amide group | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain ketone group | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of cyclopropane rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +spiropentane rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +cyclobutane rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of cyclopentane rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of furan rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +thiophene rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of pyrrole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 2h-pyrrole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +3h-pyrrole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of pyrazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 2h-imidazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,2,3-triazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,2,4-triazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1,2-dithiole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,3-dithiole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of isoxazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +oxazole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +thiazole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of isothiazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1,3,4-dioxazole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,3-oxathiole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of benzene rings | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of cyclohexane rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +2h-pyran rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +4h-pyran rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1,2-dioxin rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,3-dioxin rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of pyridine rings | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +pyridazine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of pyrimidine rings | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of pyrazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of piperazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,3,5-triazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,2,4-triazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1,2,3-triazine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +2h-1,3-oxazine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1,4-oxazine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 2h-1,2-oxazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +4h-1,4-oxazine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1,2,6-oxathiazine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of morpholine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +azepine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +oxepin rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of thiepin rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +4h-1,2-diazepine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of indene rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +2h-indene rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of benzofuran rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of isobenzofuran rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of benzo-b-thiophene rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of benzo-c-thiophene rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of indole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 3h-indole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1h-indole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of indazole rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +benzisoxazole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +benzoxazole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +2,1-benzisoxazole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of naphthalene rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of octahydronaphthalene rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +2h-1-benzopyran rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +quinoline rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of isoquinoline rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +cinnoline rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +quinazoline rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1,8-napthyhridine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,7-napththyridine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1,5-napththridine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 1,6-napthyridine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +anthracene rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +phenanthrene rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +phenalene rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of fluorene rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +carbazole rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of xanthene rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of acridine rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +norpinane rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +7h-purine rings count | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +number of steroid-ring-system rings | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is cyclopropane ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain spiropentane rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain cyclobutane rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is cyclopentane ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain furan rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain thiophene rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is pyrrole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 3h-pyrrole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is pyrazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,2,3-triazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,3-dithiole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is isoxazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is oxazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain thiazole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is isothiazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is benzene ring present | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 2h-pyran ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 4h-pyran ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,2-dioxin ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,3-dioxin ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain pyridine rin | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is pyridazine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is pyrimidine ring present | 1.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is pyrazine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain piperazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,2,3-triazine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain morpholine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is azepine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is oxepin ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is thiepin ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is indene ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain benzofuran rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is isobenzofuran ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is benzo-b-thiophene ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is benzo-c-thiophene ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is indole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain indazole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is benzisoxazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is benzoxazole ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain naphthalene rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is octahydronaphthalene ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain quinoline rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is isoquinoline ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is cinnoline ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is quinazoline ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,8-napthyhridine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,7-napththyridine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 1,6-napthyridine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is anthracene ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is phenanthrene ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is phenalene ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain fluorene rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain carbazole rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is xanthene ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is acridine ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is norpinane ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +is steroid-ring-system ring present | 0.0000 | Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 +single bonds count | 30.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +total number of double bonds | 3.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +total number of triple bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +quadruple bonds count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +total number of quintuple bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of hextuple bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of one and a half bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of two and a half bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of three and a half bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of four and a half bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of five and a half bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +total number of aromatic bonds | 11.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +ionic bonds count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +total number of hydrogen bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of three-center bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +dative one-electron bonds count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of dative two-electron bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +total number of zero-order bonds | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +bonds count | 44.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of rotable bonds | 8.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +total number of valence electrons | 138.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +mass of a molecule | 0.1039 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +ratio of carbon atoms | 0.3953 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +percent of hydrogen atoms | 0.3953 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +nitrogen atoms ratio | 0.0698 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +percent of oxygen atoms | 0.0930 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of carbon atoms | 17.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +hydrogen atoms count | 17.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +nitrogen atoms count | 3.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of oxygen atoms | 4.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of atoms | 43.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +hydrogen bond acceptors count | 4.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of hydrogen bond donors | 2.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +first principal moments ratio | 0.0080 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +second PMI | 0.0081 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +2nd principal moments ratio (PMI) | 0.0088 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +the deviation of a surface or object from a perfect sphere | 0.5336 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +eccentricity | 0.9781 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +first normalized principal moments ratio | 0.2081 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +second NPR | 0.9098 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +radius of gyration of a molecule | 4.5654 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +spherocity index of a molecule | 0.1948 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of unique environments for carbon | 15.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +unique canonical hydrogen rankings | 11.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +unique canonical nitrogen rankings | 3.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +unique canonical oxygen rankings | 4.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of unique environments for phosphorus | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +unique canonical sulfur rankings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +unique canonical fluorine rankings | 1.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of unique environments for chlorine | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +unique canonical bromine rankings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +unique canonical iodine rankings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +carboxyl group count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of CO groups | 3.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +ether group count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +alkanol group count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of thiol groups | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +halogen group count | 2.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +amine group count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +amide group count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +ketone group count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is carboxyl group present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is carbonyl group present | 1.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain ether group | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is alkanol group present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is thiol group present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain halogen group | 1.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain amine group | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is amide group present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is ketone group present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +cyclopropane rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +spiropentane rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of cyclobutane rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +cyclopentane rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of furan rings | 1.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +thiophene rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of pyrrole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 2h-pyrrole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +3h-pyrrole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +pyrazole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 2h-imidazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1,2,3-triazole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,2,4-triazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,2-dithiole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1,3-dithiole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +3h-1,2-oxathiole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +isoxazole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of oxazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +thiazole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of isothiazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1,2,5-oxadiazole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,3,4-oxadiazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +3h-1,2,3-dioxazole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1,2,4-dioxazole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,3,2-dioxazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,3,4-dioxazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1,3-oxathiole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +benzene rings count | 1.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of cyclohexane rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +2h-pyran rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 4h-pyran rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +2h-pyran-2-one rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 4h-pyran-4-one rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1,2-dioxin rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,3-dioxin rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of pyridine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +pyridazine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +pyrimidine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +pyrazine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of piperazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1,3,5-triazine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,2,4-triazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1,2,3-triazine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 4h-1,2-oxazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 2h-1,3-oxazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +6h-1,3-oxazine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 6h-1,2-oxazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1,4-oxazine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +2h-1,2-oxazine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 4h-1,4-oxazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1,2,5-oxathiazine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,2,6-oxathiazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,3,5-oxadiazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of morpholine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of azepine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of oxepin rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of thiepin rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +4h-1,2-diazepine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of indene rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +2h-indene rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of benzofuran rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of isobenzofuran rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of benzo-b-thiophene rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +benzo-c-thiophene rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of indole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 3h-indole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1h-indole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of cyclopenta-b-pyridine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +indazole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of benzisoxazole rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +benzoxazole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +2,1-benzisoxazole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of naphthalene rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of octahydronaphthalene rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +2h-1-benzopyran rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +3h-2-benzopyran-1-one rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of quinoline rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +isoquinoline rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +cinnoline rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of quinazoline rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +1,8-napthyhridine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,7-napththyridine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,5-napththridine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1,6-napthyridine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +2h-1,3-benzoxazine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +2h-1,2-benzoxazine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +4h-1,3-benzoxazine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of anthracene rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of phenanthrene rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +phenalene rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +fluorene rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +carbazole rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +xanthene rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +acridine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +number of norpinane rings | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +7h-purine rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +steroid-ring-system rings count | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is cyclopropane ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain spiropentane rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is cyclobutane ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is cyclopentane ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is furan ring present | 1.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain thiophene rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is pyrrole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain pyrazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 2h-imidazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,2,3-triazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,3-dithiole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 3h-1,2-oxathiole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is isoxazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain oxazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain thiazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is isothiazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,2,5-oxadiazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,3,4-oxadiazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,2,4-dioxazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is benzene ring present | 1.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is cyclohexane ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 2h-pyran ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 4h-pyran ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 2h-pyran-2-one ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,2-dioxin ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is pyridine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain pyridazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is pyrimidine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain pyrazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain piperazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,2,4-triazine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 4h-1,2-oxazine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 6h-1,3-oxazine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 6h-1,2-oxazine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,4-oxazine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 2h-1,2-oxazine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,2,4-oxadiazine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is morpholine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain azepine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain oxepin rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is thiepin ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 4h-1,2-diazepine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain indene rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 2h-indene rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain benzofuran rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain isobenzofuran rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is benzo-b-thiophene ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain indole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 3h-indole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1h-indole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is indazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is benzisoxazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain benzoxazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 2,1-benzisoxazole ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain naphthalene rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 2h-1-benzopyran ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain quinoline rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is isoquinoline ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain cinnoline rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain quinazoline rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,7-napththyridine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 1,6-napthyridine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain anthracene rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is phenanthrene ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain phenalene rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain fluorene rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain carbazole rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is xanthene ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain acridine rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is norpinane ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +is 7h-purine ring present | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +does the molecule contain steroid-ring-system rin | 0.0000 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1 +total number of single bonds | 34.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +double bonds count | 5.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +triple bonds count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +quadruple bonds count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +total number of quintuple bonds | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of hextuple bonds | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +total number of one and a half bonds | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +total number of two and a half bonds | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +three and a half bonds count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of four and a half bonds | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +five and a half bonds count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of aromatic bonds | 17.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +total number of ionic bonds | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +hydrogen bonds count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of three-center bonds | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of dative one-electron bonds | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +dative two-electron bonds count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +total number of zero-order bonds | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of bonds | 56.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of rotable bonds | 6.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of valence electrons | 164.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +molecular weight | 0.1259 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +percent of carbon atoms | 0.5000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +hydrogen atoms ratio | 0.3654 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +percent of nitrogen atoms | 0.0192 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +percent of oxygen atoms | 0.1154 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +carbon atoms count | 26.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of hydrogen atoms | 19.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +nitrogen atoms count | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of oxygen atoms | 6.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of atoms | 52.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +hydrogen bond acceptors count | 7.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of hydrogen bond donors | 2.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1st principal moments ratio | 0.0108 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +2nd principal moments ratio | 0.0105 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +third principal moments ratio | 0.0119 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +the deviation of a surface or object from a perfect sphere | 0.4926 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +eccentricity | 0.9779 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +first NPR | 0.2093 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +second NPR | 0.8688 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +RMS distance of the molecule's atoms from its center of mass | 4.7806 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +spherocity index | 0.1601 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +unique canonical carbon rankings | 24.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +unique canonical hydrogen rankings | 13.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +unique canonical nitrogen rankings | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +unique canonical oxygen rankings | 6.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +unique canonical phosphorus rankings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +unique canonical sulfur rankings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +unique canonical fluorine rankings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +unique canonical chlorine rankings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of unique environments for bromine | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +unique canonical iodine rankings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of carboxyl groups | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +carbonyl group count | 3.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of C4H10O groups | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of alkanol groups | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of HSR groups | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of halogen groups | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +amine group count | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +amide group count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of ketone groups | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is carboxyl group present | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain carbonyl group | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain ether group | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is alkanol group present | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain thiol group | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain halogen group | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is amine group present | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is amide group present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is ketone group present | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of cyclopropane rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of spiropentane rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +cyclobutane rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +cyclopentane rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +furan rings count | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +thiophene rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +pyrrole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 2h-pyrrole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +3h-pyrrole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of pyrazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 2h-imidazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,2,3-triazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,2,4-triazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,2-dithiole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,3-dithiole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +3h-1,2-oxathiole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +isoxazole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +oxazole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +thiazole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of isothiazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,2,3-oxadiazole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,2,4-oxadiazole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,2,5-oxadiazole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,3,4-oxadiazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,2,3,4-oxatriazole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,2,4-dioxazole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,3,2-dioxazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,3,4-dioxazole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +5h-1,2,5-oxathiazole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,3-oxathiole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of benzene rings | 2.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +cyclohexane rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 2h-pyran rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 4h-pyran rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +2h-pyran-2-one rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +4h-pyran-4-one rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,2-dioxin rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,3-dioxin rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of pyridine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of pyridazine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +pyrimidine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +pyrazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of piperazine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,3,5-triazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,2,4-triazine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,2,3-triazine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 4h-1,2-oxazine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +2h-1,3-oxazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +6h-1,3-oxazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +6h-1,2-oxazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,4-oxazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +2h-1,2-oxazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 4h-1,4-oxazine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,2,5-oxathiazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,2,6-oxathiazine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,2,4-oxadiazine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,3,5-oxadiazine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of morpholine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +azepine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +oxepin rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +thiepin rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +4h-1,2-diazepine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of indene rings | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 2h-indene rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +benzofuran rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +isobenzofuran rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +benzo-b-thiophene rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +benzo-c-thiophene rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of indole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +3h-indole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1h-indole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of cyclopenta-b-pyridine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +indazole rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of benzisoxazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of benzoxazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 2,1-benzisoxazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of naphthalene rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of octahydronaphthalene rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 2h-1-benzopyran rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1h-2-benzopyran-1-one rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +quinoline rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +isoquinoline rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of cinnoline rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +quinazoline rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,8-napthyhridine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,7-napththyridine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +1,5-napththridine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1,6-napthyridine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +2h-1,3-benzoxazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +2h-1,4-benzoxazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of 1h-2,3-benzoxazine rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +4h-3,1-benzoxazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +2h-1,2-benzoxazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +4h-1,3-benzoxazine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of anthracene rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of phenanthrene rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +phenalene rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of fluorene rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of carbazole rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of xanthene rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +acridine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +norpinane rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +7h-purine rings count | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +number of steroid-ring-system rings | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is cyclopropane ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is spiropentane ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is cyclobutane ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is cyclopentane ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain furan rin | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain thiophene rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is pyrrole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 2h-pyrrole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 3h-pyrrole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain pyrazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 2h-imidazole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 3h-1,2-oxathiole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is isoxazole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is oxazole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain thiazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain isothiazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,2,3-oxadiazole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,2,4-oxadiazole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,3,4-oxadiazole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,3,4-dioxazole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,3-oxathiole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain benzene rin | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is cyclohexane ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 2h-pyran ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 4h-pyran rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,2-dioxin ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,3-dioxin rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain pyridine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain pyridazine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is pyrimidine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is pyrazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain piperazine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,3,5-triazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 4h-1,2-oxazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 2h-1,3-oxazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 6h-1,3-oxazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 6h-1,2-oxazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,4-oxazine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 2h-1,2-oxazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,2,5-oxathiazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,2,4-oxadiazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is morpholine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is azepine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is oxepin ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain thiepin rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 4h-1,2-diazepine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain indene rin | 1.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 2h-indene rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain benzofuran rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain isobenzofuran rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is indole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 3h-indole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1h-indole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is indazole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain benzisoxazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain benzoxazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain naphthalene rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is octahydronaphthalene ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is quinoline ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain isoquinoline rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain cinnoline rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain quinazoline rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,8-napthyhridine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1,7-napththyridine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,5-napththridine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain anthracene rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is phenanthrene ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain phenalene rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is fluorene ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is carbazole ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is xanthene ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is acridine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +does the molecule contain norpinane rin | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is 7h-purine ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +is steroid-ring-system ring present | 0.0000 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1 +total number of single bonds | 102.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of double bonds | 3.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +total number of triple bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of quadruple bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of quintuple bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of hextuple bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +one and a half bonds count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +two and a half bonds count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of three and a half bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of four and a half bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +five and a half bonds count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +aromatic bonds count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of ionic bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +total number of hydrogen bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +three-center bonds count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of dative one-electron bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of dative two-electron bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +total number of zero-order bonds | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of bonds | 105.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of rotable bonds | 34.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +total number of valence electrons | 236.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +molecular mass | 0.1622 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +percent of carbon atoms | 0.3302 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +percent of hydrogen atoms | 0.6226 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +nitrogen atoms ratio | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +percent of oxygen atoms | 0.0472 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +total number of carbon atoms | 35.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +hydrogen atoms count | 66.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +total number of nitrogen atoms | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +total number of oxygen atoms | 5.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of atoms | 106.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +total number of hydrogen bond acceptors | 5.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of hydrogen bond donors | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +first PMI | 0.0308 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +2nd principal moments ratio | 0.0366 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +third PMI | 0.0411 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +the geometric deviation of a TRISO particle from a perfect sphere | 0.8456 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +eccentricity of a molecule | 0.9849 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +first NPR | 0.1732 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +2nd normalized principal moments ratio | 0.8825 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +root-mean-square distance of the atoms from its center of mass | 7.7805 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +spherocity index of a molecule | 0.0964 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of unique environments for carbon | 35.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +unique canonical hydrogen rankings | 34.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +unique canonical nitrogen rankings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +unique canonical oxygen rankings | 5.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +unique canonical phosphorus rankings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of unique environments for sulfur | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of unique environments for fluorine | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +unique canonical chlorine rankings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +unique canonical bromine rankings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +unique canonical iodine rankings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +carboxyl group count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +carbonyl group count | 2.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of C4H10O groups | 2.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of alkanol groups | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +thiol group count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +halogen group count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of amine groups | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of amide groups | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of ketone groups | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain carboxyl group | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain carbonyl group | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain ether group | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is alkanol group present | 1.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain thiol group | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain halogen group | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is amine group present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is amide group present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain ketone group | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +cyclopropane rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of spiropentane rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of cyclobutane rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +cyclopentane rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of furan rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of thiophene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +pyrrole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +2h-pyrrole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +3h-pyrrole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of pyrazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +2h-imidazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,2,3-triazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,2,4-triazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,2-dithiole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,3-dithiole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +3h-1,2-oxathiole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of isoxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of oxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +thiazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +isothiazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,2,3-oxadiazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,2,4-oxadiazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,2,5-oxadiazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,3,4-oxadiazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,2,3,4-oxatriazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,2,3,5-oxatriazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,2,4-dioxazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,3,2-dioxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,3,4-dioxazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +5h-1,2,5-oxathiazole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,3-oxathiole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of benzene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +cyclohexane rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 2h-pyran rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +4h-pyran rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 2h-pyran-2-one rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 4h-pyran-4-one rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,2-dioxin rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,3-dioxin rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of pyridine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +pyridazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of pyrimidine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +pyrazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +piperazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,3,5-triazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,2,4-triazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,2,3-triazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 4h-1,2-oxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +2h-1,3-oxazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 6h-1,3-oxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 6h-1,2-oxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,4-oxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 2h-1,2-oxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 4h-1,4-oxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,2,5-oxathiazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,2,6-oxathiazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,2,4-oxadiazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,3,5-oxadiazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of morpholine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +azepine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +oxepin rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +thiepin rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 4h-1,2-diazepine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +indene rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 2h-indene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of benzofuran rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of isobenzofuran rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of benzo-b-thiophene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of benzo-c-thiophene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of indole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +3h-indole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1h-indole rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of cyclopenta-b-pyridine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of indazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of benzisoxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of benzoxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 2,1-benzisoxazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of naphthalene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +octahydronaphthalene rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 2h-1-benzopyran rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +3h-2-benzopyran-1-one rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of quinoline rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +isoquinoline rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of cinnoline rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of quinazoline rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,8-napthyhridine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,7-napththyridine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1,5-napththridine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +1,6-napthyridine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +2h-1,3-benzoxazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 2h-1,4-benzoxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 1h-2,3-benzoxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +4h-3,1-benzoxazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +2h-1,2-benzoxazine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 4h-1,3-benzoxazine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +anthracene rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of phenanthrene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of phenalene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of fluorene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of carbazole rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of xanthene rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +acridine rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +norpinane rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of 7h-purine rings | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +steroid-ring-system rings count | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is cyclopropane ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is spiropentane ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is cyclobutane ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is cyclopentane ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is furan ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain thiophene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain pyrrole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 2h-pyrrole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 3h-pyrrole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain pyrazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 2h-imidazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,2,3-triazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,2-dithiole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,3-dithiole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is isoxazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is oxazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is thiazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain isothiazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,2,3-oxadiazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,2,4-oxadiazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,2,5-oxadiazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,3,4-dioxazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,3-oxathiole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is benzene ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is cyclohexane ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 2h-pyran rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 4h-pyran rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 4h-pyran-4-one ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1,2-dioxin rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,3-dioxin ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain pyridine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain pyridazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is pyrimidine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain pyrazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is piperazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,3,5-triazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,2,3-triazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,4-oxazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,2,5-oxathiazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,2,4-oxadiazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,3,5-oxadiazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain morpholine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is azepine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain oxepin rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain thiepin rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is indene ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 2h-indene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is benzofuran ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is isobenzofuran ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is benzo-b-thiophene ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is benzo-c-thiophene ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain indole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 3h-indole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1h-indole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain indazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain benzisoxazole rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is benzoxazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 2,1-benzisoxazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain naphthalene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain octahydronaphthalene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain quinoline rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain isoquinoline rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain cinnoline rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain quinazoline rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,8-napthyhridine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 1,7-napththyridine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1,5-napththridine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 2h-1,3-benzoxazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 2h-1,2-benzoxazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is 4h-1,3-benzoxazine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain anthracene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain phenanthrene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain phenalene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain fluorene rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is carbazole ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is xanthene ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is acridine ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +is norpinane ring present | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain 7h-purine rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +does the molecule contain steroid-ring-system rin | 0.0000 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC +number of single bonds | 56.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +double bonds count | 3.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +triple bonds count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +total number of quadruple bonds | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of quintuple bonds | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of hextuple bonds | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +one and a half bonds count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +two and a half bonds count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +three and a half bonds count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of four and a half bonds | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +total number of five and a half bonds | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of aromatic bonds | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +ionic bonds count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of hydrogen bonds | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +three-center bonds count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +total number of dative one-electron bonds | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +total number of dative two-electron bonds | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of zero-order bonds | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +bonds count | 59.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +rotable bonds count | 16.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +total number of valence electrons | 144.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +mass of a molecule | 0.1007 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +percent of carbon atoms | 0.3390 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +percent of hydrogen atoms | 0.5763 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +percent of nitrogen atoms | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +percent of oxygen atoms | 0.0847 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of carbon atoms | 20.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of hydrogen atoms | 34.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +total number of nitrogen atoms | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +oxygen atoms count | 5.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of atoms | 59.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +hydrogen bond acceptors count | 5.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of hydrogen bond donors | 3.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1st principal moments ratio | 0.0055 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +2nd principal moments ratio | 0.0103 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +third PMI | 0.0106 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +the geometric deviation of a TRISO particle from a perfect sphere | 0.4539 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +eccentricity of a molecule | 0.9928 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1st normalized principal moments ratio | 0.1202 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +second normalized principal moments ratio | 0.9609 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +radius of gyration of a molecule | 5.0318 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +spherocity index | 0.1565 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +unique canonical carbon rankings | 20.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +unique canonical hydrogen rankings | 21.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +unique canonical nitrogen rankings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +unique canonical oxygen rankings | 5.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +unique canonical phosphorus rankings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +unique canonical sulfur rankings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of unique environments for fluorine | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of unique environments for chlorine | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +unique canonical bromine rankings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of unique environments for iodine | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +carboxyl group count | 1.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +carbonyl group count | 2.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +ether group count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +alkanol group count | 3.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of HSR groups | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of halogen groups | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of amine groups | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of amide groups | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +ketone group count | 1.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is carboxyl group present | 1.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain carbonyl group | 1.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is ether group present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is alkanol group present | 1.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain thiol group | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain halogen group | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is amine group present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is amide group present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain ketone group | 1.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of cyclopropane rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +spiropentane rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +cyclobutane rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of cyclopentane rings | 1.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +furan rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +thiophene rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +pyrrole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +2h-pyrrole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 3h-pyrrole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of pyrazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +2h-imidazole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,2,3-triazole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,2,4-triazole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,2-dithiole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,3-dithiole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +3h-1,2-oxathiole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of isoxazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of oxazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +thiazole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +isothiazole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,2,3-oxadiazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,2,4-oxadiazole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,2,5-oxadiazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,3,4-oxadiazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,2,3,5-oxatriazole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +3h-1,2,3-dioxazole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,2,4-dioxazole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,3,2-dioxazole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,3,4-dioxazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,3-oxathiole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of benzene rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +cyclohexane rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 2h-pyran rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +4h-pyran rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 2h-pyran-2-one rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 4h-pyran-4-one rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,2-dioxin rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,3-dioxin rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +pyridine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of pyridazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of pyrimidine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +pyrazine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of piperazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,3,5-triazine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,2,4-triazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,2,3-triazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +4h-1,2-oxazine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 2h-1,3-oxazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 6h-1,3-oxazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +6h-1,2-oxazine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,4-oxazine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +2h-1,2-oxazine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +4h-1,4-oxazine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,2,5-oxathiazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,2,6-oxathiazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,2,4-oxadiazine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,3,5-oxadiazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of morpholine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of azepine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +oxepin rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +thiepin rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +4h-1,2-diazepine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +indene rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 2h-indene rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +benzofuran rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +isobenzofuran rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of benzo-b-thiophene rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of benzo-c-thiophene rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of indole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 3h-indole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1h-indole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +cyclopenta-b-pyridine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of indazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of benzisoxazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +benzoxazole rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 2,1-benzisoxazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +naphthalene rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +octahydronaphthalene rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 2h-1-benzopyran rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +3h-2-benzopyran-1-one rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of quinoline rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of isoquinoline rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +cinnoline rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +quinazoline rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,8-napthyhridine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1,7-napththyridine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,5-napththridine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1,6-napthyridine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 2h-1,3-benzoxazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +2h-1,4-benzoxazine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 1h-2,3-benzoxazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 4h-3,1-benzoxazine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +2h-1,2-benzoxazine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +4h-1,3-benzoxazine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +anthracene rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +phenanthrene rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of phenalene rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +fluorene rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of carbazole rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of xanthene rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +acridine rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +norpinane rings count | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of 7h-purine rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +number of steroid-ring-system rings | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain cyclopropane rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is spiropentane ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain cyclobutane rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain cyclopentane rin | 1.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is furan ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain thiophene rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain pyrrole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 2h-pyrrole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 3h-pyrrole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain pyrazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 2h-imidazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 1,2,3-triazole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,2-dithiole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,3-dithiole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is isoxazole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain oxazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain thiazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is isothiazole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 1,2,3-oxadiazole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 1,2,4-dioxazole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain benzene rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is cyclohexane ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 2h-pyran rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 4h-pyran ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,2-dioxin rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,3-dioxin rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain pyridine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain pyridazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain pyrimidine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain pyrazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain piperazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 4h-1,2-oxazine ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 2h-1,3-oxazine ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 1,4-oxazine ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 2h-1,2-oxazine ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is morpholine ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain azepine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is oxepin ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is thiepin ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is indene ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 2h-indene rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is benzofuran ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain isobenzofuran rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is benzo-b-thiophene ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is indole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 3h-indole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 1h-indole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is indazole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is benzisoxazole ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain benzoxazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is naphthalene ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain octahydronaphthalene rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 2h-1-benzopyran ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain quinoline rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain isoquinoline rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is cinnoline ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is quinazoline ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 1,5-napththridine ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 2h-1,4-benzoxazine ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 1h-2,3-benzoxazine ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 4h-3,1-benzoxazine ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is anthracene ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain phenanthrene rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain phenalene rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is fluorene ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain carbazole rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain xanthene rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain acridine rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is norpinane ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +is 7h-purine ring present | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +does the molecule contain steroid-ring-system rin | 0.0000 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +total number of single bonds | 15.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of double bonds | 2.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of triple bonds | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +quadruple bonds count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +quintuple bonds count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of hextuple bonds | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +one and a half bonds count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of two and a half bonds | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of three and a half bonds | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of four and a half bonds | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of five and a half bonds | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of aromatic bonds | 17.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +ionic bonds count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of hydrogen bonds | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of three-center bonds | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of dative one-electron bonds | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of dative two-electron bonds | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of zero-order bonds | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of bonds | 34.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of rotable bonds | 3.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +valence electrons count | 100.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +mass of a molecule | 0.0758 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +percent of carbon atoms | 0.4688 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +percent of hydrogen atoms | 0.3750 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +ratio of nitrogen atoms | 0.0625 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +percent of oxygen atoms | 0.0938 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +carbon atoms count | 15.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of hydrogen atoms | 12.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of nitrogen atoms | 2.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of oxygen atoms | 3.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +atoms count | 32.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +hydrogen bond acceptors count | 4.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +total number of hydrogen bond donors | 1.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +first principal moments ratio | 0.0025 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +second principal moments ratio (PMI) | 0.0038 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +2nd principal moments ratio (PMI) | 0.0043 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +asphericity of a molecule | 0.6517 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +eccentricity | 0.9910 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1st normalized principal moments ratio | 0.1338 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +second normalized principal moments ratio | 0.8814 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +RMS distance of the molecule's atoms from its center of mass | 3.6097 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +closeness to a perfect sphere | 0.0372 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of unique environments for carbon | 13.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +unique canonical hydrogen rankings | 8.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of unique environments for nitrogen | 2.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of unique environments for oxygen | 3.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of unique environments for phosphorus | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +unique canonical sulfur rankings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of unique environments for fluorine | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of unique environments for chlorine | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +unique canonical bromine rankings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of unique environments for iodine | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +carboxyl group count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of CO groups | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of C4H10O groups | 1.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +alkanol group count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +thiol group count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of halogen groups | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +amine group count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +amide group count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +ketone group count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is carboxyl group present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain carbonyl group | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is ether group present | 1.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is alkanol group present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain thiol group | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is halogen group present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is amine group present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is amide group present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is ketone group present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of cyclopropane rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of spiropentane rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +cyclobutane rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of cyclopentane rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of furan rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +thiophene rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of pyrrole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 2h-pyrrole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 3h-pyrrole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +pyrazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 2h-imidazole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,2,3-triazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,2,4-triazole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,2-dithiole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,3-dithiole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of isoxazole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +oxazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +thiazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +isothiazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,2,4-oxadiazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,3,4-oxadiazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,2,4-dioxazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,3,4-dioxazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,3-oxathiole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +benzene rings count | 2.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +cyclohexane rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +2h-pyran rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +4h-pyran rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +2h-pyran-2-one rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +4h-pyran-4-one rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,2-dioxin rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,3-dioxin rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +pyridine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of pyridazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of pyrimidine rings | 1.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of pyrazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of piperazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,3,5-triazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,2,4-triazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,2,3-triazine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +6h-1,2-oxazine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,4-oxazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +4h-1,4-oxazine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,2,5-oxathiazine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,2,6-oxathiazine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of morpholine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of azepine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +oxepin rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +thiepin rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +indene rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +2h-indene rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of benzofuran rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of isobenzofuran rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of benzo-b-thiophene rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of benzo-c-thiophene rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of indole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +3h-indole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1h-indole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +indazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of benzisoxazole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +benzoxazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +2,1-benzisoxazole rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of naphthalene rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +octahydronaphthalene rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 2h-1-benzopyran rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +quinoline rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of isoquinoline rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +cinnoline rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +quinazoline rings count | 1.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,8-napthyhridine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,7-napththyridine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1,5-napththridine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 1,6-napthyridine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +anthracene rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of phenanthrene rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +phenalene rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +fluorene rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of carbazole rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +xanthene rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +acridine rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +norpinane rings count | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of 7h-purine rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +number of steroid-ring-system rings | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is cyclopropane ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain spiropentane rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain cyclobutane rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain cyclopentane rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain furan rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is thiophene ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain pyrrole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 2h-pyrrole ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain pyrazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,2,3-triazole ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain isoxazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain oxazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain thiazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain isothiazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain benzene rin | 1.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain cyclohexane rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 2h-pyran ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 4h-pyran ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,2-dioxin ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,3-dioxin ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is pyridine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain pyridazine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain pyrimidine rin | 1.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is pyrazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is piperazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,3,5-triazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,2,4-triazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,2,3-triazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain morpholine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is azepine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is oxepin ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is thiepin ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is indene ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 2h-indene rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain benzofuran rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is isobenzofuran ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is benzo-b-thiophene ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain indole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 3h-indole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1h-indole ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is indazole ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain benzoxazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain naphthalene rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is quinoline ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is isoquinoline ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is cinnoline ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain quinazoline rin | 1.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,5-napththridine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 1,6-napthyridine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain anthracene rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain phenanthrene rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is phenalene ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is fluorene ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is carbazole ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is xanthene ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain acridine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is norpinane ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +does the molecule contain 7h-purine rin | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +is steroid-ring-system ring present | 0.0000 | COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 +single bonds count | 20.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of double bonds | 3.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of triple bonds | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of quadruple bonds | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +total number of quintuple bonds | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of hextuple bonds | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +one and a half bonds count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of two and a half bonds | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +three and a half bonds count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +total number of four and a half bonds | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of five and a half bonds | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +aromatic bonds count | 12.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +ionic bonds count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of hydrogen bonds | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +total number of three-center bonds | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +dative one-electron bonds count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +total number of dative two-electron bonds | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +total number of zero-order bonds | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of bonds | 35.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +rotable bonds count | 4.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +valence electrons count | 116.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +molecular weight | 0.0891 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +carbon atoms ratio | 0.4242 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +ratio of hydrogen atoms | 0.3030 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +percent of nitrogen atoms | 0.1212 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +ratio of oxygen atoms | 0.1515 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of carbon atoms | 14.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of hydrogen atoms | 10.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +nitrogen atoms count | 4.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +total number of oxygen atoms | 5.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +atoms count | 33.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +total number of hydrogen bond acceptors | 7.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +hydrogen bond donors count | 1.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1st principal moments ratio | 0.0049 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +2nd principal moments ratio | 0.0064 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +third PMI | 0.0073 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +asphericity of a molecule | 0.6853 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +eccentricity of a molecule | 0.9881 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +first NPR | 0.1536 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +second NPR | 0.8632 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +RMS distance of the molecule's atoms from its center of mass | 4.3756 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +spherocity index | 0.0311 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +unique canonical carbon rankings | 14.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of unique environments for hydrogen | 9.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +unique canonical nitrogen rankings | 4.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of unique environments for oxygen | 5.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +unique canonical phosphorus rankings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +unique canonical sulfur rankings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +unique canonical fluorine rankings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +unique canonical chlorine rankings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of unique environments for bromine | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +unique canonical iodine rankings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +carboxyl group count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +carbonyl group count | 1.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +ether group count | 2.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +alkanol group count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +thiol group count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +halogen group count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of amine groups | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of amide groups | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +ketone group count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is carboxyl group present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is carbonyl group present | 1.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is ether group present | 1.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is alkanol group present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain thiol group | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is halogen group present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain amine group | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is amide group present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is ketone group present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +cyclopropane rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +spiropentane rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of cyclobutane rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of cyclopentane rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of furan rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of thiophene rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +pyrrole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +2h-pyrrole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +3h-pyrrole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of pyrazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +2h-imidazole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,2,3-triazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,2,4-triazole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,2-dithiole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,3-dithiole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of isoxazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +oxazole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of thiazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +isothiazole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,3,2-dioxazole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,3,4-dioxazole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,3-oxathiole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +benzene rings count | 1.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of cyclohexane rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +2h-pyran rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 4h-pyran rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +2h-pyran-2-one rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,2-dioxin rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,3-dioxin rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +pyridine rings count | 1.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of pyridazine rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +pyrimidine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +pyrazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +piperazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,3,5-triazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,2,4-triazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,2,3-triazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +4h-1,2-oxazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +2h-1,3-oxazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +6h-1,3-oxazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,4-oxazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +2h-1,2-oxazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +4h-1,4-oxazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +morpholine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of azepine rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +oxepin rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +thiepin rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of indene rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +2h-indene rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +benzofuran rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +isobenzofuran rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +benzo-b-thiophene rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of benzo-c-thiophene rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +indole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +3h-indole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1h-indole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of indazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +benzisoxazole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of benzoxazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +naphthalene rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +octahydronaphthalene rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of quinoline rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of isoquinoline rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of cinnoline rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of quinazoline rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,8-napthyhridine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,7-napththyridine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1,5-napththridine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 1,6-napthyridine rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of anthracene rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +phenanthrene rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +phenalene rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of fluorene rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +carbazole rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of xanthene rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +acridine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of norpinane rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +7h-purine rings count | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +number of steroid-ring-system rings | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is cyclopropane ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain spiropentane rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is cyclobutane ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is cyclopentane ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain furan rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is thiophene ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is pyrrole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 3h-pyrrole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain pyrazole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 2h-imidazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,2,3-triazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,2,4-triazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain isoxazole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain oxazole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain thiazole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is isothiazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain benzene rin | 1.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain pyridine rin | 1.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is pyridazine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain pyrimidine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is pyrazine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is piperazine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,2,4-triazine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is morpholine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain azepine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain oxepin rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is thiepin ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is indene ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 2h-indene ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is benzofuran ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain indole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 3h-indole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1h-indole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is indazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain benzisoxazole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is benzoxazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is naphthalene ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is octahydronaphthalene ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is quinoline ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is cinnoline ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is quinazoline ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,7-napththyridine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 1,5-napththridine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is anthracene ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is phenanthrene ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is phenalene ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is fluorene ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is carbazole ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain xanthene rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is acridine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is norpinane ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +is 7h-purine ring present | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1 +single bonds count | 25.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of double bonds | 4.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +triple bonds count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +total number of quadruple bonds | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +total number of quintuple bonds | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of hextuple bonds | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of one and a half bonds | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +two and a half bonds count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +total number of three and a half bonds | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +four and a half bonds count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +five and a half bonds count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of aromatic bonds | 18.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +total number of ionic bonds | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +total number of hydrogen bonds | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +three-center bonds count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +total number of dative one-electron bonds | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +dative two-electron bonds count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +total number of zero-order bonds | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +total number of bonds | 47.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of rotable bonds | 4.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +valence electrons count | 140.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +molecular mass | 0.1117 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +ratio of carbon atoms | 0.4773 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +hydrogen atoms ratio | 0.3636 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +ratio of nitrogen atoms | 0.0455 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +ratio of oxygen atoms | 0.0909 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of carbon atoms | 21.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +total number of hydrogen atoms | 16.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +nitrogen atoms count | 2.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +total number of oxygen atoms | 4.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +atoms count | 44.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of hydrogen bond acceptors | 4.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of hydrogen bond donors | 1.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +first principal moments ratio | 0.0134 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +2nd principal moments ratio | 0.0034 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +third PMI | 0.0035 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.1404 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +eccentricity | 0.4839 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1st normalized principal moments ratio | 0.8751 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +second NPR | 0.9401 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +radius of gyration of a molecule | 3.2129 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +spherocity index | 0.7148 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +unique canonical carbon rankings | 11.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of unique environments for hydrogen | 7.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of unique environments for nitrogen | 2.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +unique canonical oxygen rankings | 3.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +unique canonical phosphorus rankings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of unique environments for sulfur | 1.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of unique environments for fluorine | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +unique canonical chlorine rankings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of unique environments for bromine | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of unique environments for iodine | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of CHO2 groups | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of CO groups | 2.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +ether group count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +alkanol group count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of thiol groups | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of halogen groups | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +amine group count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of amide groups | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of ketone groups | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is carboxyl group present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is carbonyl group present | 1.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain ether group | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain alkanol group | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain thiol group | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is halogen group present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is amine group present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is amide group present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is ketone group present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +cyclopropane rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +spiropentane rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +cyclobutane rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +cyclopentane rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +furan rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +thiophene rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +pyrrole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +2h-pyrrole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 3h-pyrrole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +pyrazole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +2h-imidazole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,2,3-triazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,2,4-triazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,2-dithiole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,3-dithiole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +isoxazole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of oxazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +thiazole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +isothiazole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,2,4-oxadiazole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,2,5-oxadiazole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,2,4-dioxazole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,3,2-dioxazole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,3,4-dioxazole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,3-oxathiole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of benzene rings | 3.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of cyclohexane rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 2h-pyran rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 4h-pyran rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +2h-pyran-2-one rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 4h-pyran-4-one rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,2-dioxin rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,3-dioxin rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +pyridine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +pyridazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of pyrimidine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of pyrazine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of piperazine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,3,5-triazine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,2,4-triazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,2,3-triazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +2h-1,3-oxazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,4-oxazine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,2,6-oxathiazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,2,4-oxadiazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,3,5-oxadiazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +morpholine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +azepine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +oxepin rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +thiepin rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of indene rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 2h-indene rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of benzofuran rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +isobenzofuran rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of benzo-b-thiophene rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +benzo-c-thiophene rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +indole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +3h-indole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1h-indole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of indazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of benzisoxazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of benzoxazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of naphthalene rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of octahydronaphthalene rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 2h-1-benzopyran rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of quinoline rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +isoquinoline rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +cinnoline rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +quinazoline rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,8-napthyhridine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,7-napththyridine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,5-napththridine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +1,6-napthyridine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of anthracene rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +phenanthrene rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of phenalene rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of fluorene rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of carbazole rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of xanthene rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +acridine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of norpinane rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +7h-purine rings count | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +number of steroid-ring-system rings | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain cyclopropane rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is spiropentane ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain cyclopentane rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is furan ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain thiophene rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain pyrrole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 2h-pyrrole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is pyrazole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 1,2,3-triazole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 1,2,4-triazole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is isoxazole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain oxazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain thiazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is isothiazole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 1,3-oxathiole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is benzene ring present | 1.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 2h-pyran ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 4h-pyran ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 2h-pyran-2-one ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 1,3-dioxin ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain pyridine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain pyridazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain pyrimidine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain pyrazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is piperazine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 1,3,5-triazine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 1,2,3-triazine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain morpholine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is azepine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain oxepin rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain thiepin rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is indene ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 2h-indene ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is benzofuran ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is isobenzofuran ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is benzo-c-thiophene ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is indole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 3h-indole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain indazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain benzisoxazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain benzoxazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain naphthalene rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 2h-1-benzopyran ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain quinoline rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain isoquinoline rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain cinnoline rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain quinazoline rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 1,5-napththridine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain anthracene rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is phenanthrene ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is phenalene ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain fluorene rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is carbazole ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain xanthene rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is acridine ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +is norpinane ring present | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1 +single bonds count | 25.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +double bonds count | 3.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +total number of triple bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of quadruple bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +total number of quintuple bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of hextuple bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of one and a half bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of two and a half bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of three and a half bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of four and a half bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +total number of five and a half bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +total number of aromatic bonds | 12.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +total number of ionic bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of hydrogen bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +three-center bonds count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +total number of dative one-electron bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of dative two-electron bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +total number of zero-order bonds | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +bonds count | 40.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of rotable bonds | 8.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +total number of valence electrons | 130.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +mass of a molecule | 0.1163 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +percent of carbon atoms | 0.4103 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +ratio of hydrogen atoms | 0.3590 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +percent of nitrogen atoms | 0.0769 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +percent of oxygen atoms | 0.1282 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of carbon atoms | 16.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of hydrogen atoms | 14.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of nitrogen atoms | 3.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of oxygen atoms | 5.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +total number of atoms | 39.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +hydrogen bond acceptors count | 6.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +total number of hydrogen bond donors | 2.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +first principal moments ratio | 0.0095 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +2nd principal moments ratio | 0.0105 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +third PMI | 0.0116 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +asphericity of a molecule | 0.5514 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +eccentricity of a molecule | 0.9818 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +first normalized principal moments ratio | 0.1897 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +2nd normalized principal moments ratio | 0.9010 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +root-mean-square distance of the atoms from its center of mass | 4.9056 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +spherocity index of a molecule | 0.1974 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of unique environments for carbon | 14.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +unique canonical hydrogen rankings | 9.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +unique canonical nitrogen rankings | 3.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +unique canonical oxygen rankings | 5.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of unique environments for phosphorus | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of unique environments for sulfur | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of unique environments for fluorine | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of unique environments for chlorine | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of unique environments for bromine | 1.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of unique environments for iodine | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of CHO2 groups | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +carbonyl group count | 1.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of C4H10O groups | 1.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +alkanol group count | 1.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +thiol group count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +halogen group count | 1.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of amine groups | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +amide group count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of ketone groups | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is carboxyl group present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is carbonyl group present | 1.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is ether group present | 1.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain alkanol group | 1.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain thiol group | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain halogen group | 1.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain amine group | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain amide group | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain ketone group | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +cyclopropane rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of spiropentane rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of cyclobutane rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +cyclopentane rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of furan rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +thiophene rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +pyrrole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +2h-pyrrole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 3h-pyrrole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of pyrazole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +2h-imidazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 1,2,3-triazole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 1,2,4-triazole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 1,2-dithiole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,3-dithiole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +3h-1,2-oxathiole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of isoxazole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of oxazole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +thiazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +isothiazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,2,3-oxadiazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,2,4-oxadiazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,3,4-oxadiazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,2,4-dioxazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,3,2-dioxazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,3-oxathiole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +benzene rings count | 2.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +cyclohexane rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 2h-pyran rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 4h-pyran rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +2h-pyran-2-one rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +4h-pyran-4-one rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,2-dioxin rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 1,3-dioxin rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +pyridine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +pyridazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +pyrimidine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +pyrazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of piperazine rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,3,5-triazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,2,4-triazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 1,2,3-triazine rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +4h-1,2-oxazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +6h-1,3-oxazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +6h-1,2-oxazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,4-oxazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,2,5-oxathiazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,2,6-oxathiazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,2,4-oxadiazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,3,5-oxadiazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of morpholine rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +azepine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of oxepin rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of thiepin rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +4h-1,2-diazepine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of indene rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +2h-indene rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +benzofuran rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +isobenzofuran rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +benzo-b-thiophene rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of benzo-c-thiophene rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of indole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +3h-indole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 1h-indole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of indazole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +benzisoxazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +benzoxazole rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +naphthalene rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of octahydronaphthalene rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 2h-1-benzopyran rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +quinoline rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +isoquinoline rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +cinnoline rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +quinazoline rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 1,8-napthyhridine rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 1,7-napththyridine rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,5-napththridine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1,6-napthyridine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +2h-1,4-benzoxazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +anthracene rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +phenanthrene rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +phenalene rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +fluorene rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of carbazole rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +xanthene rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +acridine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +norpinane rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +7h-purine rings count | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of steroid-ring-system rings | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is cyclopropane ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain spiropentane rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain cyclobutane rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain cyclopentane rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain furan rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain thiophene rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is pyrrole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 2h-pyrrole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is pyrazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 2h-imidazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is isoxazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is oxazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain thiazole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain isothiazole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is benzene ring present | 1.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is cyclohexane ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 2h-pyran ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 4h-pyran ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 2h-pyran-2-one ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 4h-pyran-4-one ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,3-dioxin ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is pyridine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is pyridazine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain pyrimidine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain pyrazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is piperazine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,3,5-triazine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is morpholine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is azepine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is oxepin ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain thiepin rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is indene ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 2h-indene ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain benzofuran rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is isobenzofuran ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is benzo-b-thiophene ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is benzo-c-thiophene ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain indole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 3h-indole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1h-indole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain indazole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is benzisoxazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is benzoxazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is naphthalene ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is quinoline ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain isoquinoline rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is cinnoline ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is quinazoline ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,8-napthyhridine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,7-napththyridine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,5-napththridine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1,6-napthyridine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain anthracene rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain phenanthrene rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is phenalene ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is fluorene ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain carbazole rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is xanthene ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain acridine rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +does the molecule contain norpinane rin | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is 7h-purine ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +is steroid-ring-system ring present | 0.0000 | COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 +number of single bonds | 33.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of double bonds | 1.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +total number of triple bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +total number of quadruple bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +total number of quintuple bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of hextuple bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +total number of one and a half bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of two and a half bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +total number of three and a half bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +total number of four and a half bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of five and a half bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +aromatic bonds count | 11.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of ionic bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of hydrogen bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of three-center bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of dative one-electron bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of dative two-electron bonds | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +zero-order bonds count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +total number of bonds | 45.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +rotable bonds count | 5.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +valence electrons count | 122.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +molecular mass | 0.0947 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +carbon atoms ratio | 0.3953 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +percent of hydrogen atoms | 0.4651 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +nitrogen atoms ratio | 0.0698 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +ratio of oxygen atoms | 0.0233 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +carbon atoms count | 17.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of hydrogen atoms | 20.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +nitrogen atoms count | 3.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +total number of oxygen atoms | 1.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +atoms count | 43.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +total number of hydrogen bond acceptors | 4.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +hydrogen bond donors count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +first principal moments ratio | 0.0035 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +2nd principal moments ratio | 0.0085 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +third principal moments ratio | 0.0087 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.4646 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +eccentricity of a molecule | 0.9957 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +first normalized principal moments ratio | 0.0923 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +second normalized principal moments ratio | 0.9728 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +RMS distance of the molecule's atoms from its center of mass | 4.6712 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +spherocity index | 0.1602 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +unique canonical carbon rankings | 13.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of unique environments for hydrogen | 8.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +unique canonical nitrogen rankings | 3.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of unique environments for oxygen | 1.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of unique environments for phosphorus | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +unique canonical sulfur rankings | 1.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +unique canonical fluorine rankings | 1.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of unique environments for chlorine | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +unique canonical bromine rankings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of unique environments for iodine | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of carboxyl groups | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of CO groups | 1.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of C4H10O groups | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of alkanol groups | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +thiol group count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +halogen group count | 1.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of amine groups | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of amide groups | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of ketone groups | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain carboxyl group | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is carbonyl group present | 1.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is ether group present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain alkanol group | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is thiol group present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain halogen group | 1.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain amine group | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain amide group | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain ketone group | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of cyclopropane rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +spiropentane rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +cyclobutane rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +cyclopentane rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +furan rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +thiophene rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of pyrrole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 2h-pyrrole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +3h-pyrrole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +pyrazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +2h-imidazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,2,3-triazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1,2,4-triazole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,2-dithiole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1,3-dithiole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +3h-1,2-oxathiole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +isoxazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of oxazole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of thiazole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of isothiazole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,2,3-oxadiazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,2,4-oxadiazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,2,5-oxadiazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,3,4-oxadiazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,2,3,5-oxatriazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,2,4-dioxazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,3,2-dioxazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,3,4-dioxazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1,3-oxathiole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of benzene rings | 1.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of cyclohexane rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +2h-pyran rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 4h-pyran rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 2h-pyran-2-one rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +4h-pyran-4-one rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1,2-dioxin rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1,3-dioxin rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of pyridine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of pyridazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +pyrimidine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +pyrazine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +piperazine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,3,5-triazine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,2,4-triazine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1,2,3-triazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 4h-1,2-oxazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 2h-1,3-oxazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 6h-1,3-oxazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +6h-1,2-oxazine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1,4-oxazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 2h-1,2-oxazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 4h-1,4-oxazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,2,5-oxathiazine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,2,4-oxadiazine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +morpholine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +azepine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +oxepin rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of thiepin rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 4h-1,2-diazepine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +indene rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 2h-indene rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +benzofuran rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +isobenzofuran rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of benzo-b-thiophene rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of benzo-c-thiophene rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of indole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +3h-indole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1h-indole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of indazole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +benzisoxazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of benzoxazole rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +2,1-benzisoxazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of naphthalene rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +octahydronaphthalene rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 2h-1-benzopyran rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1h-2-benzopyran-1-one rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of quinoline rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of isoquinoline rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of cinnoline rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +quinazoline rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 1,8-napthyhridine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,7-napththyridine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,5-napththridine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1,6-napthyridine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +1h-2,3-benzoxazine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +2h-1,2-benzoxazine rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +anthracene rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of phenanthrene rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +phenalene rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of fluorene rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +carbazole rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of xanthene rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of acridine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +norpinane rings count | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of 7h-purine rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +number of steroid-ring-system rings | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain cyclopropane rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain spiropentane rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain cyclobutane rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain cyclopentane rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is furan ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is thiophene ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain pyrrole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is pyrazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 2h-imidazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,4-triazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2-dithiole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,3-dithiole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain isoxazole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain oxazole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is thiazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is isothiazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,4-dioxazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,3,4-dioxazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,3-oxathiole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is benzene ring present | 1.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain cyclohexane rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 2h-pyran rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 4h-pyran ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 2h-pyran-2-one ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain pyridine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain pyridazine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain pyrimidine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain pyrazine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is piperazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,3,5-triazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,4-triazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,3-triazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 6h-1,2-oxazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,4-oxazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,5-oxathiazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,3,5-oxadiazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain morpholine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain azepine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is oxepin ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain thiepin rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain indene rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 2h-indene rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is benzofuran ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain isobenzofuran rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is benzo-b-thiophene ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain indole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 3h-indole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 1h-indole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain indazole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain benzisoxazole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain benzoxazole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 2,1-benzisoxazole ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain naphthalene rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is octahydronaphthalene ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 2h-1-benzopyran ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain quinoline rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is isoquinoline ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain cinnoline rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is quinazoline ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 1,6-napthyridine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 2h-1,2-benzoxazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is anthracene ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is phenanthrene ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain phenalene rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain fluorene rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain carbazole rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain xanthene rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +is acridine ring present | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain norpinane rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain 7h-purine rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1 +single bonds count | 15.0000 | O=C1OC=NC1C1CC1 +double bonds count | 2.0000 | O=C1OC=NC1C1CC1 +triple bonds count | 0.0000 | O=C1OC=NC1C1CC1 +total number of quadruple bonds | 0.0000 | O=C1OC=NC1C1CC1 +number of quintuple bonds | 0.0000 | O=C1OC=NC1C1CC1 +number of hextuple bonds | 0.0000 | O=C1OC=NC1C1CC1 +total number of one and a half bonds | 0.0000 | O=C1OC=NC1C1CC1 +total number of two and a half bonds | 0.0000 | O=C1OC=NC1C1CC1 +three and a half bonds count | 0.0000 | O=C1OC=NC1C1CC1 +number of four and a half bonds | 0.0000 | O=C1OC=NC1C1CC1 +total number of five and a half bonds | 0.0000 | O=C1OC=NC1C1CC1 +total number of aromatic bonds | 0.0000 | O=C1OC=NC1C1CC1 +number of ionic bonds | 0.0000 | O=C1OC=NC1C1CC1 +total number of hydrogen bonds | 0.0000 | O=C1OC=NC1C1CC1 +total number of three-center bonds | 0.0000 | O=C1OC=NC1C1CC1 +dative one-electron bonds count | 0.0000 | O=C1OC=NC1C1CC1 +total number of dative two-electron bonds | 0.0000 | O=C1OC=NC1C1CC1 +number of zero-order bonds | 0.0000 | O=C1OC=NC1C1CC1 +total number of bonds | 17.0000 | O=C1OC=NC1C1CC1 +total number of rotable bonds | 1.0000 | O=C1OC=NC1C1CC1 +number of valence electrons | 48.0000 | O=C1OC=NC1C1CC1 +molecular mass | 0.0344 | O=C1OC=NC1C1CC1 +ratio of carbon atoms | 0.3750 | O=C1OC=NC1C1CC1 +hydrogen atoms ratio | 0.4375 | O=C1OC=NC1C1CC1 +nitrogen atoms ratio | 0.0625 | O=C1OC=NC1C1CC1 +oxygen atoms ratio | 0.1250 | O=C1OC=NC1C1CC1 +carbon atoms count | 6.0000 | O=C1OC=NC1C1CC1 +number of hydrogen atoms | 7.0000 | O=C1OC=NC1C1CC1 +total number of nitrogen atoms | 1.0000 | O=C1OC=NC1C1CC1 +number of oxygen atoms | 2.0000 | O=C1OC=NC1C1CC1 +total number of atoms | 16.0000 | O=C1OC=NC1C1CC1 +hydrogen bond acceptors count | 3.0000 | O=C1OC=NC1C1CC1 +number of hydrogen bond donors | 0.0000 | O=C1OC=NC1C1CC1 +first principal moments ratio | 0.0009 | O=C1OC=NC1C1CC1 +2nd principal moments ratio | 0.0005 | O=C1OC=NC1C1CC1 +third principal moments ratio | 0.0006 | O=C1OC=NC1C1CC1 +the deviation of a surface or object from a perfect sphere | 0.3315 | O=C1OC=NC1C1CC1 +eccentricity of a molecule | 0.9468 | O=C1OC=NC1C1CC1 +1st normalized principal moments ratio | 0.3218 | O=C1OC=NC1C1CC1 +second NPR | 0.7344 | O=C1OC=NC1C1CC1 +RMS distance of the molecule's atoms from its center of mass | 2.0261 | O=C1OC=NC1C1CC1 +spherocity index | 0.2851 | O=C1OC=NC1C1CC1 +unique canonical carbon rankings | 5.0000 | O=C1OC=NC1C1CC1 +number of unique environments for hydrogen | 4.0000 | O=C1OC=NC1C1CC1 +unique canonical nitrogen rankings | 1.0000 | O=C1OC=NC1C1CC1 +number of unique environments for oxygen | 2.0000 | O=C1OC=NC1C1CC1 +unique canonical phosphorus rankings | 0.0000 | O=C1OC=NC1C1CC1 +number of unique environments for sulfur | 0.0000 | O=C1OC=NC1C1CC1 +unique canonical fluorine rankings | 0.0000 | O=C1OC=NC1C1CC1 +number of unique environments for chlorine | 0.0000 | O=C1OC=NC1C1CC1 +number of unique environments for bromine | 0.0000 | O=C1OC=NC1C1CC1 +number of unique environments for iodine | 0.0000 | O=C1OC=NC1C1CC1 +number of CHO2 groups | 0.0000 | O=C1OC=NC1C1CC1 +number of CO groups | 1.0000 | O=C1OC=NC1C1CC1 +ether group count | 1.0000 | O=C1OC=NC1C1CC1 +number of alkanol groups | 0.0000 | O=C1OC=NC1C1CC1 +number of thiol groups | 0.0000 | O=C1OC=NC1C1CC1 +halogen group count | 0.0000 | O=C1OC=NC1C1CC1 +number of amine groups | 0.0000 | O=C1OC=NC1C1CC1 +number of amide groups | 0.0000 | O=C1OC=NC1C1CC1 +number of ketone groups | 0.0000 | O=C1OC=NC1C1CC1 +is carboxyl group present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain carbonyl group | 1.0000 | O=C1OC=NC1C1CC1 +is ether group present | 1.0000 | O=C1OC=NC1C1CC1 +is alkanol group present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain thiol group | 0.0000 | O=C1OC=NC1C1CC1 +is halogen group present | 0.0000 | O=C1OC=NC1C1CC1 +is amine group present | 0.0000 | O=C1OC=NC1C1CC1 +is amide group present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain ketone group | 0.0000 | O=C1OC=NC1C1CC1 +cyclopropane rings count | 1.0000 | O=C1OC=NC1C1CC1 +number of spiropentane rings | 0.0000 | O=C1OC=NC1C1CC1 +cyclobutane rings count | 0.0000 | O=C1OC=NC1C1CC1 +cyclopentane rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of furan rings | 0.0000 | O=C1OC=NC1C1CC1 +number of thiophene rings | 0.0000 | O=C1OC=NC1C1CC1 +number of pyrrole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 2h-pyrrole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 3h-pyrrole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of pyrazole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 2h-imidazole rings | 0.0000 | O=C1OC=NC1C1CC1 +1,2,3-triazole rings count | 0.0000 | O=C1OC=NC1C1CC1 +1,2,4-triazole rings count | 0.0000 | O=C1OC=NC1C1CC1 +1,2-dithiole rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,3-dithiole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of isoxazole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of oxazole rings | 0.0000 | O=C1OC=NC1C1CC1 +thiazole rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of isothiazole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C1OC=NC1C1CC1 +1,2,5-oxadiazole rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C1OC=NC1C1CC1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C1OC=NC1C1CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C1OC=NC1C1CC1 +1,3,2-dioxazole rings count | 0.0000 | O=C1OC=NC1C1CC1 +1,3,4-dioxazole rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,3-oxathiole rings | 0.0000 | O=C1OC=NC1C1CC1 +benzene rings count | 0.0000 | O=C1OC=NC1C1CC1 +cyclohexane rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 2h-pyran rings | 0.0000 | O=C1OC=NC1C1CC1 +4h-pyran rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 2h-pyran-2-one rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 4h-pyran-4-one rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,2-dioxin rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,3-dioxin rings | 0.0000 | O=C1OC=NC1C1CC1 +number of pyridine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of pyridazine rings | 0.0000 | O=C1OC=NC1C1CC1 +pyrimidine rings count | 0.0000 | O=C1OC=NC1C1CC1 +pyrazine rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of piperazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,3,5-triazine rings | 0.0000 | O=C1OC=NC1C1CC1 +1,2,4-triazine rings count | 0.0000 | O=C1OC=NC1C1CC1 +1,2,3-triazine rings count | 0.0000 | O=C1OC=NC1C1CC1 +4h-1,2-oxazine rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,4-oxazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C1OC=NC1C1CC1 +4h-1,4-oxazine rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of morpholine rings | 0.0000 | O=C1OC=NC1C1CC1 +azepine rings count | 0.0000 | O=C1OC=NC1C1CC1 +oxepin rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of thiepin rings | 0.0000 | O=C1OC=NC1C1CC1 +4h-1,2-diazepine rings count | 0.0000 | O=C1OC=NC1C1CC1 +indene rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 2h-indene rings | 0.0000 | O=C1OC=NC1C1CC1 +benzofuran rings count | 0.0000 | O=C1OC=NC1C1CC1 +isobenzofuran rings count | 0.0000 | O=C1OC=NC1C1CC1 +benzo-b-thiophene rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of benzo-c-thiophene rings | 0.0000 | O=C1OC=NC1C1CC1 +number of indole rings | 0.0000 | O=C1OC=NC1C1CC1 +3h-indole rings count | 0.0000 | O=C1OC=NC1C1CC1 +1h-indole rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C1OC=NC1C1CC1 +indazole rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of benzisoxazole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of benzoxazole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C1OC=NC1C1CC1 +number of naphthalene rings | 0.0000 | O=C1OC=NC1C1CC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C1OC=NC1C1CC1 +octahydronaphthalene rings count | 0.0000 | O=C1OC=NC1C1CC1 +2h-1-benzopyran rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C1OC=NC1C1CC1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C1OC=NC1C1CC1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C1OC=NC1C1CC1 +number of quinoline rings | 0.0000 | O=C1OC=NC1C1CC1 +isoquinoline rings count | 0.0000 | O=C1OC=NC1C1CC1 +cinnoline rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of quinazoline rings | 0.0000 | O=C1OC=NC1C1CC1 +1,8-napthyhridine rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,7-napththyridine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1,5-napththridine rings | 0.0000 | O=C1OC=NC1C1CC1 +1,6-napthyridine rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C1OC=NC1C1CC1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C1OC=NC1C1CC1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C1OC=NC1C1CC1 +anthracene rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of phenanthrene rings | 0.0000 | O=C1OC=NC1C1CC1 +number of phenalene rings | 0.0000 | O=C1OC=NC1C1CC1 +fluorene rings count | 0.0000 | O=C1OC=NC1C1CC1 +carbazole rings count | 0.0000 | O=C1OC=NC1C1CC1 +xanthene rings count | 0.0000 | O=C1OC=NC1C1CC1 +acridine rings count | 0.0000 | O=C1OC=NC1C1CC1 +norpinane rings count | 0.0000 | O=C1OC=NC1C1CC1 +7h-purine rings count | 0.0000 | O=C1OC=NC1C1CC1 +number of steroid-ring-system rings | 0.0000 | O=C1OC=NC1C1CC1 +is cyclopropane ring present | 1.0000 | O=C1OC=NC1C1CC1 +does the molecule contain spiropentane rin | 0.0000 | O=C1OC=NC1C1CC1 +is cyclobutane ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain cyclopentane rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain furan rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain thiophene rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain pyrrole rin | 0.0000 | O=C1OC=NC1C1CC1 +is 2h-pyrrole ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain pyrazole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C1OC=NC1C1CC1 +is 1,2,4-triazole ring present | 0.0000 | O=C1OC=NC1C1CC1 +is 1,2-dithiole ring present | 0.0000 | O=C1OC=NC1C1CC1 +is 1,3-dithiole ring present | 0.0000 | O=C1OC=NC1C1CC1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain isoxazole rin | 0.0000 | O=C1OC=NC1C1CC1 +is oxazole ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain thiazole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain isothiazole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C1OC=NC1C1CC1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C1OC=NC1C1CC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C1OC=NC1C1CC1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C1OC=NC1C1CC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain benzene rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain cyclohexane rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C1OC=NC1C1CC1 +is 4h-pyran ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C1OC=NC1C1CC1 +is 4h-pyran-4-one ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C1OC=NC1C1CC1 +is 1,3-dioxin ring present | 0.0000 | O=C1OC=NC1C1CC1 +is pyridine ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain pyridazine rin | 0.0000 | O=C1OC=NC1C1CC1 +is pyrimidine ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain pyrazine rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain piperazine rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C1OC=NC1C1CC1 +is 1,2,4-triazine ring present | 0.0000 | O=C1OC=NC1C1CC1 +is 1,2,3-triazine ring present | 0.0000 | O=C1OC=NC1C1CC1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C1OC=NC1C1CC1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C1OC=NC1C1CC1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C1OC=NC1C1CC1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C1OC=NC1C1CC1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C1OC=NC1C1CC1 +is morpholine ring present | 0.0000 | O=C1OC=NC1C1CC1 +is azepine ring present | 0.0000 | O=C1OC=NC1C1CC1 +is oxepin ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain thiepin rin | 0.0000 | O=C1OC=NC1C1CC1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain indene rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 2h-indene rin | 0.0000 | O=C1OC=NC1C1CC1 +is benzofuran ring present | 0.0000 | O=C1OC=NC1C1CC1 +is isobenzofuran ring present | 0.0000 | O=C1OC=NC1C1CC1 +is benzo-b-thiophene ring present | 0.0000 | O=C1OC=NC1C1CC1 +is benzo-c-thiophene ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain indole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 3h-indole rin | 0.0000 | O=C1OC=NC1C1CC1 +is 1h-indole ring present | 0.0000 | O=C1OC=NC1C1CC1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C1OC=NC1C1CC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C1OC=NC1C1CC1 +is indazole ring present | 0.0000 | O=C1OC=NC1C1CC1 +is benzisoxazole ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain benzoxazole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain naphthalene rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C1OC=NC1C1CC1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain quinoline rin | 0.0000 | O=C1OC=NC1C1CC1 +is isoquinoline ring present | 0.0000 | O=C1OC=NC1C1CC1 +is cinnoline ring present | 0.0000 | O=C1OC=NC1C1CC1 +is quinazoline ring present | 0.0000 | O=C1OC=NC1C1CC1 +is 1,8-napthyhridine ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C1OC=NC1C1CC1 +is 1,6-napthyridine ring present | 0.0000 | O=C1OC=NC1C1CC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C1OC=NC1C1CC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C1OC=NC1C1CC1 +is anthracene ring present | 0.0000 | O=C1OC=NC1C1CC1 +is phenanthrene ring present | 0.0000 | O=C1OC=NC1C1CC1 +is phenalene ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain fluorene rin | 0.0000 | O=C1OC=NC1C1CC1 +is carbazole ring present | 0.0000 | O=C1OC=NC1C1CC1 +is xanthene ring present | 0.0000 | O=C1OC=NC1C1CC1 +is acridine ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain norpinane rin | 0.0000 | O=C1OC=NC1C1CC1 +is 7h-purine ring present | 0.0000 | O=C1OC=NC1C1CC1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C1OC=NC1C1CC1 +single bonds count | 19.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +total number of double bonds | 4.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of triple bonds | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +total number of quadruple bonds | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +total number of quintuple bonds | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +total number of hextuple bonds | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +one and a half bonds count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +two and a half bonds count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +three and a half bonds count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +total number of four and a half bonds | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +total number of five and a half bonds | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +aromatic bonds count | 6.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of ionic bonds | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +hydrogen bonds count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of three-center bonds | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +dative one-electron bonds count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +total number of dative two-electron bonds | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +zero-order bonds count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +bonds count | 29.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +rotable bonds count | 2.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +total number of valence electrons | 102.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +molecular weight | 0.0830 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +carbon atoms ratio | 0.4074 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +ratio of hydrogen atoms | 0.2593 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +nitrogen atoms ratio | 0.1111 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +percent of oxygen atoms | 0.1852 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of carbon atoms | 11.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +hydrogen atoms count | 7.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +nitrogen atoms count | 3.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of oxygen atoms | 5.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of atoms | 27.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +hydrogen bond acceptors count | 6.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of hydrogen bond donors | 2.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +first PMI | 0.0040 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +second PMI | 0.0037 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +third PMI | 0.0041 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +the deviation of a surface or object from a perfect sphere | 0.4715 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +eccentricity of a molecule | 0.9743 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1st normalized principal moments ratio | 0.2252 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +2nd normalized principal moments ratio | 0.8947 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +root-mean-square distance of the atoms from its center of mass | 3.4899 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +closeness to a perfect sphere | 0.2781 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of unique environments for carbon | 11.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +unique canonical hydrogen rankings | 6.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of unique environments for nitrogen | 3.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +unique canonical oxygen rankings | 5.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +unique canonical phosphorus rankings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of unique environments for sulfur | 1.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of unique environments for fluorine | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +unique canonical chlorine rankings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of unique environments for bromine | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of unique environments for iodine | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of CHO2 groups | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +carbonyl group count | 1.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +ether group count | 2.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +alkanol group count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +thiol group count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +halogen group count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of amine groups | 1.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +amide group count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +ketone group count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is carboxyl group present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is carbonyl group present | 1.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain ether group | 1.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain alkanol group | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain thiol group | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is halogen group present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain amine group | 1.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is amide group present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is ketone group present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of cyclopropane rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +spiropentane rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of cyclobutane rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of cyclopentane rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +furan rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of thiophene rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of pyrrole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 2h-pyrrole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +3h-pyrrole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +pyrazole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +2h-imidazole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,2,3-triazole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,2,4-triazole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2-dithiole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,3-dithiole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +3h-1,2-oxathiole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +isoxazole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of oxazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of thiazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of isothiazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,3,4-oxadiazole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2,4-dioxazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,3,2-dioxazole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,3,4-dioxazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,3-oxathiole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of benzene rings | 1.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +cyclohexane rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 2h-pyran rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 4h-pyran rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 2h-pyran-2-one rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 4h-pyran-4-one rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2-dioxin rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,3-dioxin rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +pyridine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of pyridazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of pyrimidine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +pyrazine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of piperazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,3,5-triazine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2,4-triazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2,3-triazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 4h-1,2-oxazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 2h-1,3-oxazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +6h-1,3-oxazine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +6h-1,2-oxazine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,4-oxazine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +2h-1,2-oxazine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 4h-1,4-oxazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,2,5-oxathiazine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,3,5-oxadiazine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +morpholine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of azepine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of oxepin rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +thiepin rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +4h-1,2-diazepine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of indene rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +2h-indene rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +benzofuran rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of isobenzofuran rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of benzo-b-thiophene rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +benzo-c-thiophene rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +indole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 3h-indole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1h-indole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +cyclopenta-b-pyridine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of indazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +benzisoxazole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of benzoxazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 2,1-benzisoxazole rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +naphthalene rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of octahydronaphthalene rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 2h-1-benzopyran rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of quinoline rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +isoquinoline rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +cinnoline rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +quinazoline rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,8-napthyhridine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,7-napththyridine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1,5-napththridine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 1,6-napthyridine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +1h-2,3-benzoxazine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +4h-3,1-benzoxazine rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +anthracene rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +phenanthrene rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of phenalene rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +fluorene rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +carbazole rings count | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of xanthene rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of acridine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of norpinane rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of 7h-purine rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +number of steroid-ring-system rings | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain cyclopropane rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain spiropentane rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is cyclobutane ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is cyclopentane ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain furan rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain thiophene rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain pyrrole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain pyrazole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 2h-imidazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,2,3-triazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,3-dithiole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain isoxazole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is oxazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is thiazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain isothiazole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,2,4-dioxazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,3,2-dioxazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain benzene rin | 1.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain cyclohexane rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 2h-pyran ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 4h-pyran rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 2h-pyran-2-one ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,2-dioxin ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain pyridine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is pyridazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is pyrimidine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain pyrazine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain piperazine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,3,5-triazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,2,3-triazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 2h-1,3-oxazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 6h-1,3-oxazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 6h-1,2-oxazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 2h-1,2-oxazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 4h-1,4-oxazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain morpholine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is azepine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is oxepin ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain thiepin rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 4h-1,2-diazepine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is indene ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 2h-indene rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is benzofuran ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is isobenzofuran ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is indole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 3h-indole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1h-indole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is indazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain benzisoxazole rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is benzoxazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 2,1-benzisoxazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is naphthalene ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is octahydronaphthalene ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 2h-1-benzopyran ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is quinoline ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain isoquinoline rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is cinnoline ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is quinazoline ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1,6-napthyridine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is anthracene ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is phenanthrene ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is phenalene ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain fluorene rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is carbazole ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain xanthene rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is acridine ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain norpinane rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +does the molecule contain 7h-purine rin | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +is steroid-ring-system ring present | 0.0000 | O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 +total number of single bonds | 33.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +total number of double bonds | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +triple bonds count | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of quadruple bonds | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +quintuple bonds count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +hextuple bonds count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of one and a half bonds | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +total number of two and a half bonds | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +total number of three and a half bonds | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +four and a half bonds count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +five and a half bonds count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +total number of aromatic bonds | 11.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +total number of ionic bonds | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of hydrogen bonds | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of three-center bonds | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +total number of dative one-electron bonds | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +dative two-electron bonds count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +zero-order bonds count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +bonds count | 46.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +rotable bonds count | 6.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of valence electrons | 130.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +mass of a molecule | 0.1016 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +percent of carbon atoms | 0.4091 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +ratio of hydrogen atoms | 0.4318 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +percent of nitrogen atoms | 0.0682 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +oxygen atoms ratio | 0.0682 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +carbon atoms count | 18.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +hydrogen atoms count | 19.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of nitrogen atoms | 3.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of oxygen atoms | 3.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +total number of atoms | 44.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +hydrogen bond acceptors count | 6.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +hydrogen bond donors count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +first principal moments ratio | 0.0085 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +second PMI | 0.0073 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +third principal moments ratio | 0.0085 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +asphericity of a molecule | 0.2343 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +eccentricity of a molecule | 0.9729 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1st normalized principal moments ratio | 0.2313 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +2nd normalized principal moments ratio | 0.8542 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +radius of gyration of a molecule | 4.4859 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +spherocity index | 0.1236 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of unique environments for carbon | 16.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of unique environments for hydrogen | 9.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +unique canonical nitrogen rankings | 3.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +unique canonical oxygen rankings | 3.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +unique canonical phosphorus rankings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of unique environments for sulfur | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +unique canonical fluorine rankings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of unique environments for chlorine | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +unique canonical bromine rankings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +unique canonical iodine rankings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of carboxyl groups | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +carbonyl group count | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +ether group count | 2.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of alkanol groups | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +thiol group count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of halogen groups | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of amine groups | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of amide groups | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +ketone group count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain carboxyl group | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is carbonyl group present | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is ether group present | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is alkanol group present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is thiol group present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain halogen group | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain amine group | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain amide group | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain ketone group | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +cyclopropane rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +spiropentane rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +cyclobutane rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +cyclopentane rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of furan rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of thiophene rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of pyrrole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +2h-pyrrole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +3h-pyrrole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of pyrazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 2h-imidazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,2,3-triazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,2,4-triazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,2-dithiole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,3-dithiole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +3h-1,2-oxathiole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +isoxazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +oxazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +thiazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +isothiazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,2,3-oxadiazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,2,4-oxadiazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,2,5-oxadiazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,3,4-oxadiazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,2,3,5-oxatriazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,2,4-dioxazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,3,2-dioxazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,3,4-dioxazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,3-oxathiole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +benzene rings count | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of cyclohexane rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +2h-pyran rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +4h-pyran rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 2h-pyran-2-one rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +4h-pyran-4-one rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,2-dioxin rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,3-dioxin rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +pyridine rings count | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of pyridazine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of pyrimidine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +pyrazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +piperazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,3,5-triazine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,2,4-triazine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,2,3-triazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +4h-1,2-oxazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +2h-1,3-oxazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +6h-1,3-oxazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 6h-1,2-oxazine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,4-oxazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 2h-1,2-oxazine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +4h-1,4-oxazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,2,5-oxathiazine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,2,6-oxathiazine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,3,5-oxadiazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of morpholine rings | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +azepine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of oxepin rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of thiepin rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +4h-1,2-diazepine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of indene rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 2h-indene rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +benzofuran rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +isobenzofuran rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +benzo-b-thiophene rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of benzo-c-thiophene rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +indole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +3h-indole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1h-indole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of cyclopenta-b-pyridine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +indazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of benzisoxazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +benzoxazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 2,1-benzisoxazole rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +naphthalene rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +octahydronaphthalene rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +2h-1-benzopyran rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +4h-1-benzopyran-4-one rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of quinoline rings | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of isoquinoline rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +cinnoline rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of quinazoline rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,8-napthyhridine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,7-napththyridine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1,5-napththridine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 1,6-napthyridine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +2h-1,3-benzoxazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +1h-2,3-benzoxazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +4h-3,1-benzoxazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +2h-1,2-benzoxazine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +anthracene rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of phenanthrene rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of phenalene rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of fluorene rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +carbazole rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +xanthene rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of acridine rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +norpinane rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +7h-purine rings count | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +number of steroid-ring-system rings | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is cyclopropane ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain spiropentane rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain cyclobutane rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is cyclopentane ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain furan rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is thiophene ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is pyrrole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 3h-pyrrole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is pyrazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 2h-imidazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,2,4-triazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain isoxazole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is oxazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is thiazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain isothiazole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,2,5-oxadiazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,3,4-oxadiazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain benzene rin | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is cyclohexane ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 2h-pyran ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 4h-pyran rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 4h-pyran-4-one ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,2-dioxin ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,3-dioxin ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is pyridine ring present | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is pyridazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain pyrimidine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain pyrazine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain piperazine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,3,5-triazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,2,4-triazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 6h-1,2-oxazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,4-oxazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 2h-1,2-oxazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 4h-1,4-oxazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,2,5-oxathiazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,2,6-oxathiazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,2,4-oxadiazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is morpholine ring present | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain azepine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is oxepin ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is thiepin ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 4h-1,2-diazepine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain indene rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 2h-indene rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is benzofuran ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is isobenzofuran ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is benzo-b-thiophene ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is benzo-c-thiophene ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is indole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 3h-indole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1h-indole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is indazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain benzisoxazole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain benzoxazole rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 2,1-benzisoxazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is naphthalene ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is quinoline ring present | 1.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain isoquinoline rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is cinnoline ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is quinazoline ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,5-napththridine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 1,6-napthyridine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain anthracene rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is phenanthrene ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain phenalene rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is fluorene ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is carbazole ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain xanthene rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is acridine ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is norpinane ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +does the molecule contain 7h-purine rin | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +is steroid-ring-system ring present | 0.0000 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 +total number of single bonds | 45.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +double bonds count | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +triple bonds count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of quadruple bonds | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +quintuple bonds count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +total number of hextuple bonds | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of one and a half bonds | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +two and a half bonds count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +three and a half bonds count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +four and a half bonds count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of five and a half bonds | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of aromatic bonds | 12.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +ionic bonds count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +hydrogen bonds count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of three-center bonds | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of dative one-electron bonds | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of dative two-electron bonds | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +zero-order bonds count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +bonds count | 58.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +total number of rotable bonds | 8.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +total number of valence electrons | 150.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +molecular mass | 0.1144 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +percent of carbon atoms | 0.3929 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +ratio of hydrogen atoms | 0.5000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +percent of nitrogen atoms | 0.0536 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +ratio of oxygen atoms | 0.0179 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +carbon atoms count | 22.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +hydrogen atoms count | 28.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +total number of nitrogen atoms | 3.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of oxygen atoms | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +total number of atoms | 56.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +total number of hydrogen bond acceptors | 3.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of hydrogen bond donors | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +first principal moments ratio | 0.0140 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +second principal moments ratio (PMI) | 0.0053 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +2nd principal moments ratio (PMI) | 0.0071 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +the deviation of a surface or object from a perfect sphere | 0.2533 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +eccentricity of a molecule | 0.8906 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +first NPR | 0.4548 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +second normalized principal moments ratio | 0.7385 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +radius of gyration of a molecule | 3.9788 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +spherocity index | 0.3520 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of unique environments for carbon | 20.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +unique canonical hydrogen rankings | 16.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of unique environments for nitrogen | 3.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +unique canonical oxygen rankings | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of unique environments for phosphorus | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +unique canonical sulfur rankings | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of unique environments for fluorine | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of unique environments for chlorine | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of unique environments for bromine | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of unique environments for iodine | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of carboxyl groups | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of carbonyl groups | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of C4H10O groups | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of alkanol groups | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of thiol groups | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +halogen group count | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of amine groups | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of amide groups | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +ketone group count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is carboxyl group present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is carbonyl group present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain ether group | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain alkanol group | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain thiol group | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain halogen group | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain amine group | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain amide group | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is ketone group present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +cyclopropane rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of spiropentane rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +cyclobutane rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +cyclopentane rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +furan rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +thiophene rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of pyrrole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 2h-pyrrole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +3h-pyrrole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +pyrazole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +2h-imidazole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,2,3-triazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,2,4-triazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,2-dithiole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,3-dithiole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 3h-1,2-oxathiole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +isoxazole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of oxazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of thiazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of isothiazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,2,3-oxadiazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,2,4-oxadiazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,2,5-oxadiazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,3,4-oxadiazole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +3h-1,2,3-dioxazole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,2,4-dioxazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,3,2-dioxazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,3,4-dioxazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +5h-1,2,5-oxathiazole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,3-oxathiole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of benzene rings | 2.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +cyclohexane rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 2h-pyran rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +4h-pyran rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +2h-pyran-2-one rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 4h-pyran-4-one rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,2-dioxin rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,3-dioxin rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +pyridine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of pyridazine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of pyrimidine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of pyrazine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of piperazine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,3,5-triazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,2,4-triazine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,2,3-triazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 4h-1,2-oxazine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 2h-1,3-oxazine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 6h-1,3-oxazine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +6h-1,2-oxazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,4-oxazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 2h-1,2-oxazine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 4h-1,4-oxazine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,2,5-oxathiazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,2,6-oxathiazine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,2,4-oxadiazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,3,5-oxadiazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +morpholine rings count | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +azepine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +oxepin rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +thiepin rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 4h-1,2-diazepine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of indene rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 2h-indene rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of benzofuran rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of isobenzofuran rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of benzo-b-thiophene rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +benzo-c-thiophene rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of indole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 3h-indole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1h-indole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +cyclopenta-b-pyridine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +indazole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +benzisoxazole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +benzoxazole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +2,1-benzisoxazole rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +naphthalene rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +octahydronaphthalene rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 2h-1-benzopyran rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +2h-1-benzopyran-2-one rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +4h-1-benzopyran-4-one rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +quinoline rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +isoquinoline rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +cinnoline rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of quinazoline rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,8-napthyhridine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,7-napththyridine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1,5-napththridine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +1,6-napthyridine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +2h-1,3-benzoxazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +2h-1,4-benzoxazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 1h-2,3-benzoxazine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +4h-3,1-benzoxazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +2h-1,2-benzoxazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +4h-1,3-benzoxazine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +anthracene rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of phenanthrene rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +phenalene rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of fluorene rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of carbazole rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +xanthene rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +acridine rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +norpinane rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +number of 7h-purine rings | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +steroid-ring-system rings count | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is cyclopropane ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain spiropentane rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain cyclobutane rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain cyclopentane rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain furan rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain thiophene rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain pyrrole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 2h-pyrrole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 3h-pyrrole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is pyrazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 2h-imidazole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,2,3-triazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,2-dithiole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1,3-dithiole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 3h-1,2-oxathiole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is isoxazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is oxazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is thiazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is isothiazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,2,4-oxadiazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,3,2-dioxazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,3,4-dioxazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,3-oxathiole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain benzene rin | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is cyclohexane ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 2h-pyran ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 4h-pyran rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 4h-pyran-4-one ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1,2-dioxin rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,3-dioxin ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain pyridine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain pyridazine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain pyrimidine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is pyrazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is piperazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,3,5-triazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,2,4-triazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 6h-1,3-oxazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 6h-1,2-oxazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,4-oxazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 2h-1,2-oxazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,2,5-oxathiazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,2,4-oxadiazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,3,5-oxadiazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is morpholine ring present | 1.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is azepine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is oxepin ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain thiepin rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain indene rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 2h-indene rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain benzofuran rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain isobenzofuran rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is benzo-b-thiophene ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is benzo-c-thiophene ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain indole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 3h-indole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1h-indole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is indazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is benzisoxazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain benzoxazole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain naphthalene rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is octahydronaphthalene ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 2h-1-benzopyran ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is quinoline ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is isoquinoline ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain cinnoline rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain quinazoline rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,8-napthyhridine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,5-napththridine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 1,6-napthyridine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 2h-1,3-benzoxazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 2h-1,4-benzoxazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 4h-1,3-benzoxazine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain anthracene rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain phenanthrene rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain phenalene rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain fluorene rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is carbazole ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is xanthene ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is acridine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain norpinane rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +is 7h-purine ring present | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +does the molecule contain steroid-ring-system rin | 0.0000 | CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F +single bonds count | 15.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +total number of double bonds | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +total number of triple bonds | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +total number of quadruple bonds | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +quintuple bonds count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +hextuple bonds count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +one and a half bonds count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +two and a half bonds count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +three and a half bonds count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +total number of four and a half bonds | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +total number of five and a half bonds | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of aromatic bonds | 16.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of ionic bonds | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +total number of hydrogen bonds | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of three-center bonds | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +dative one-electron bonds count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of dative two-electron bonds | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of zero-order bonds | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +bonds count | 32.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +total number of rotable bonds | 4.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of valence electrons | 100.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +mass of a molecule | 0.0861 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +ratio of carbon atoms | 0.4667 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +percent of hydrogen atoms | 0.3333 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +percent of nitrogen atoms | 0.1000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +oxygen atoms ratio | 0.0333 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +carbon atoms count | 14.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +total number of hydrogen atoms | 10.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of nitrogen atoms | 3.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of oxygen atoms | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +atoms count | 30.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of hydrogen bond acceptors | 5.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +hydrogen bond donors count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +first PMI | 0.0039 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +2nd principal moments ratio | 0.0044 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +2nd principal moments ratio (PMI) | 0.0047 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +the deviation of a surface or object from a perfect sphere | 0.5367 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +eccentricity of a molecule | 0.9815 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1st normalized principal moments ratio | 0.1915 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +second normalized principal moments ratio | 0.9390 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +root-mean-square distance of the atoms from its center of mass | 3.6452 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +closeness to a perfect sphere | 0.1611 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +unique canonical carbon rankings | 12.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of unique environments for hydrogen | 7.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of unique environments for nitrogen | 3.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of unique environments for oxygen | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of unique environments for phosphorus | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of unique environments for sulfur | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of unique environments for fluorine | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of unique environments for chlorine | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +unique canonical bromine rankings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of unique environments for iodine | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +carboxyl group count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of carbonyl groups | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of C4H10O groups | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of alkanol groups | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +thiol group count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +halogen group count | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of amine groups | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of amide groups | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of ketone groups | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain carboxyl group | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain carbonyl group | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is ether group present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is alkanol group present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is thiol group present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is halogen group present | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is amine group present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is amide group present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain ketone group | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of cyclopropane rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +spiropentane rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +cyclobutane rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +cyclopentane rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +furan rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of thiophene rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of pyrrole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 2h-pyrrole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +3h-pyrrole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of pyrazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 2h-imidazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,2,3-triazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,2,4-triazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,2-dithiole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,3-dithiole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of isoxazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of oxazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +thiazole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +isothiazole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,2,5-oxadiazole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,3,4-dioxazole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,3-oxathiole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +benzene rings count | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +cyclohexane rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +2h-pyran rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +4h-pyran rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +2h-pyran-2-one rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +4h-pyran-4-one rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,2-dioxin rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,3-dioxin rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +pyridine rings count | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +pyridazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +pyrimidine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of pyrazine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +piperazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,3,5-triazine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,2,4-triazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,2,3-triazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +2h-1,3-oxazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,4-oxazine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +4h-1,4-oxazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of morpholine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +azepine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +oxepin rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +thiepin rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of indene rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +2h-indene rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of benzofuran rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of isobenzofuran rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +benzo-b-thiophene rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of benzo-c-thiophene rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +indole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 3h-indole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1h-indole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +indazole rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of benzisoxazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of benzoxazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +naphthalene rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of octahydronaphthalene rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +quinoline rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of isoquinoline rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of cinnoline rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +quinazoline rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,7-napththyridine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 1,5-napththridine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1,6-napthyridine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of anthracene rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of phenanthrene rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of phenalene rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +fluorene rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of carbazole rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of xanthene rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +acridine rings count | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of norpinane rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of 7h-purine rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +number of steroid-ring-system rings | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain spiropentane rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is cyclobutane ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain furan rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain thiophene rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain pyrrole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 2h-pyrrole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 3h-pyrrole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is pyrazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 2h-imidazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,2,4-triazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,2-dithiole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,3-dithiole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is isoxazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain oxazole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is thiazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain isothiazole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is benzene ring present | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 2h-pyran ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 4h-pyran ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain pyridine rin | 1.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is pyridazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is pyrimidine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is pyrazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is piperazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,2,4-triazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,2,3-triazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is morpholine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain azepine rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain oxepin rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain thiepin rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain indene rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 2h-indene ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is benzofuran ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is isobenzofuran ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is benzo-c-thiophene ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain indole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 3h-indole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is indazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is benzisoxazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is benzoxazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is naphthalene ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is octahydronaphthalene ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 2h-1-benzopyran ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain quinoline rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is cinnoline ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain quinazoline rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,7-napththyridine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1,5-napththridine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is anthracene ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is phenanthrene ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain phenalene rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain fluorene rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is carbazole ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain xanthene rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is acridine ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is norpinane ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +is steroid-ring-system ring present | 0.0000 | O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +single bonds count | 23.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of double bonds | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of triple bonds | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of quadruple bonds | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of quintuple bonds | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +hextuple bonds count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of one and a half bonds | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of two and a half bonds | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of three and a half bonds | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +four and a half bonds count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +five and a half bonds count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +aromatic bonds count | 11.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of ionic bonds | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +hydrogen bonds count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of three-center bonds | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of dative one-electron bonds | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of dative two-electron bonds | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of zero-order bonds | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of bonds | 35.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of rotable bonds | 3.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of valence electrons | 98.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +molecular mass | 0.0780 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +percent of carbon atoms | 0.4545 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +hydrogen atoms ratio | 0.4242 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +percent of nitrogen atoms | 0.0303 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +ratio of oxygen atoms | 0.0606 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of carbon atoms | 15.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +hydrogen atoms count | 14.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +nitrogen atoms count | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +oxygen atoms count | 2.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of atoms | 33.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of hydrogen bond acceptors | 2.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of hydrogen bond donors | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1st principal moments ratio | 0.0022 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +2nd principal moments ratio | 0.0054 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +third PMI | 0.0057 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +asphericity of a molecule | 0.5398 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +eccentricity of a molecule | 0.9961 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1st normalized principal moments ratio | 0.0878 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +2nd normalized principal moments ratio | 0.9297 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +radius of gyration of a molecule | 4.1225 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +spherocity index | 0.0652 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +unique canonical carbon rankings | 15.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of unique environments for hydrogen | 11.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +unique canonical nitrogen rankings | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of unique environments for oxygen | 2.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +unique canonical phosphorus rankings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +unique canonical sulfur rankings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of unique environments for fluorine | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +unique canonical chlorine rankings | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of unique environments for bromine | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +unique canonical iodine rankings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of CHO2 groups | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +carbonyl group count | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of C4H10O groups | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +alkanol group count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of thiol groups | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +halogen group count | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +amine group count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +amide group count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of ketone groups | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is carboxyl group present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain carbonyl group | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain ether group | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is alkanol group present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain thiol group | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is halogen group present | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is amine group present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain amide group | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain ketone group | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of cyclopropane rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +spiropentane rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +cyclobutane rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +cyclopentane rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of furan rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of thiophene rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of pyrrole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +2h-pyrrole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 3h-pyrrole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +pyrazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +2h-imidazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,2,3-triazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,2,4-triazole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,2-dithiole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,3-dithiole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +isoxazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of oxazole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +thiazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +isothiazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,2,5-oxadiazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,3,2-dioxazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,3,4-dioxazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,3-oxathiole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +benzene rings count | 2.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of cyclohexane rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 2h-pyran rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 4h-pyran rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +2h-pyran-2-one rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +4h-pyran-4-one rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,2-dioxin rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,3-dioxin rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of pyridine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +pyridazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +pyrimidine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of pyrazine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +piperazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,3,5-triazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,2,4-triazine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,2,3-triazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +4h-1,2-oxazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,4-oxazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +4h-1,4-oxazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +morpholine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +azepine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +oxepin rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of thiepin rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +4h-1,2-diazepine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of indene rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 2h-indene rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +benzofuran rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of isobenzofuran rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +benzo-b-thiophene rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of benzo-c-thiophene rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of indole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 3h-indole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1h-indole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +indazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +benzisoxazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +benzoxazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +2,1-benzisoxazole rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +naphthalene rings count | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +octahydronaphthalene rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +quinoline rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +isoquinoline rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +cinnoline rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of quinazoline rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,7-napththyridine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,5-napththridine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1,6-napthyridine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +anthracene rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +phenanthrene rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of phenalene rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +fluorene rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of carbazole rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +xanthene rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +acridine rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of norpinane rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +number of 7h-purine rings | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +steroid-ring-system rings count | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is cyclopropane ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain spiropentane rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is cyclobutane ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is cyclopentane ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is furan ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain thiophene rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain pyrrole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 2h-pyrrole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is pyrazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 2h-imidazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,2,3-triazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,2,4-triazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,2-dithiole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain isoxazole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain oxazole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is thiazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain isothiazole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,3-oxathiole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is benzene ring present | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 2h-pyran ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,2-dioxin ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain pyridine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain pyridazine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is pyrimidine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is pyrazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is piperazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,3,5-triazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,4-oxazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is morpholine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is azepine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain oxepin rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain thiepin rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is indene ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is benzofuran ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is benzo-c-thiophene ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain indole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain indazole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain benzisoxazole rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is benzoxazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is naphthalene ring present | 1.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is octahydronaphthalene ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is quinoline ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is isoquinoline ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain cinnoline rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain quinazoline rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,7-napththyridine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1,6-napthyridine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain anthracene rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain phenalene rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is fluorene ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is carbazole ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is xanthene ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain acridine rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain norpinane rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +is 7h-purine ring present | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 +total number of single bonds | 30.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +total number of double bonds | 1.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +total number of triple bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +total number of quadruple bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +total number of quintuple bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +total number of hextuple bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +one and a half bonds count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of two and a half bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +total number of three and a half bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +total number of four and a half bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +total number of five and a half bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +aromatic bonds count | 11.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +ionic bonds count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of hydrogen bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of three-center bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of dative one-electron bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +total number of dative two-electron bonds | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +zero-order bonds count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +bonds count | 42.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +rotable bonds count | 5.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +valence electrons count | 116.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +molecular weight | 0.0857 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +carbon atoms ratio | 0.4000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +ratio of hydrogen atoms | 0.4500 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +ratio of nitrogen atoms | 0.0500 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +ratio of oxygen atoms | 0.1000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +carbon atoms count | 16.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +total number of hydrogen atoms | 18.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of nitrogen atoms | 2.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +total number of oxygen atoms | 4.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of atoms | 40.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +hydrogen bond acceptors count | 6.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +hydrogen bond donors count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1st principal moments ratio | 0.0067 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +second principal moments ratio (PMI) | 0.0037 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +third PMI | 0.0050 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.2697 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +eccentricity of a molecule | 0.9505 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +first normalized principal moments ratio | 0.3108 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +second NPR | 0.7272 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +radius of gyration of a molecule | 3.7096 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +spherocity index | 0.1057 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +unique canonical carbon rankings | 12.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of unique environments for hydrogen | 7.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of unique environments for nitrogen | 2.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +unique canonical oxygen rankings | 4.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of unique environments for phosphorus | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of unique environments for sulfur | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +unique canonical fluorine rankings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of unique environments for chlorine | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of unique environments for bromine | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of unique environments for iodine | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of carboxyl groups | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of carbonyl groups | 1.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of C4H10O groups | 2.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +alkanol group count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of thiol groups | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +halogen group count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of amine groups | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +amide group count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +ketone group count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is carboxyl group present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain carbonyl group | 1.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is ether group present | 1.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is alkanol group present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is thiol group present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is halogen group present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is amine group present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is amide group present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain ketone group | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +cyclopropane rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +spiropentane rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +cyclobutane rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +cyclopentane rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +furan rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +thiophene rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +pyrrole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +2h-pyrrole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +3h-pyrrole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +pyrazole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 2h-imidazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,2,3-triazole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,2,4-triazole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,2-dithiole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,3-dithiole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +3h-1,2-oxathiole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +isoxazole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of oxazole rings | 1.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of thiazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of isothiazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,2,5-oxadiazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,3,4-oxadiazole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,2,3,5-oxatriazole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +3h-1,2,3-dioxazole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,2,4-dioxazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,3,2-dioxazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,3,4-dioxazole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,3-oxathiole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of benzene rings | 1.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +cyclohexane rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 2h-pyran rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 4h-pyran rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 2h-pyran-2-one rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 4h-pyran-4-one rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,2-dioxin rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,3-dioxin rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +pyridine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +pyridazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of pyrimidine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +pyrazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of piperazine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,3,5-triazine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,2,4-triazine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,2,3-triazine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 4h-1,2-oxazine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +2h-1,3-oxazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +6h-1,3-oxazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +6h-1,2-oxazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,4-oxazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 2h-1,2-oxazine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +4h-1,4-oxazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,2,5-oxathiazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,2,6-oxathiazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,2,4-oxadiazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,3,5-oxadiazine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of morpholine rings | 1.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +azepine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +oxepin rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of thiepin rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 4h-1,2-diazepine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +indene rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +2h-indene rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of benzofuran rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of isobenzofuran rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of benzo-b-thiophene rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of benzo-c-thiophene rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +indole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 3h-indole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1h-indole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +cyclopenta-b-pyridine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of indazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +benzisoxazole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of benzoxazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +2,1-benzisoxazole rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of naphthalene rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of octahydronaphthalene rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +2h-1-benzopyran rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +2h-1-benzopyran-2-one rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +4h-1-benzopyran-4-one rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of quinoline rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of isoquinoline rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of cinnoline rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +quinazoline rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +1,8-napthyhridine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,7-napththyridine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,5-napththridine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1,6-napthyridine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +2h-1,3-benzoxazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +4h-3,1-benzoxazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +2h-1,2-benzoxazine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of anthracene rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of phenanthrene rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +phenalene rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +fluorene rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of carbazole rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +xanthene rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +acridine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of norpinane rings | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +7h-purine rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +steroid-ring-system rings count | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain cyclopropane rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is spiropentane ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is cyclobutane ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is cyclopentane ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is furan ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is thiophene ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is pyrrole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 3h-pyrrole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is pyrazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 2h-imidazole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,2,3-triazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,2-dithiole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is isoxazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain oxazole rin | 1.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain thiazole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is isothiazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,2,3-oxadiazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,2,5-oxadiazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,3,4-oxadiazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,3-oxathiole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is benzene ring present | 1.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is cyclohexane ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 2h-pyran rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 4h-pyran ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is pyridine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is pyridazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is pyrimidine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is pyrazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain piperazine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,2,4-triazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,2,3-triazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 6h-1,3-oxazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 6h-1,2-oxazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,2,5-oxathiazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,2,6-oxathiazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is morpholine ring present | 1.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is azepine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is oxepin ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain thiepin rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 4h-1,2-diazepine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain indene rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 2h-indene rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain benzofuran rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain isobenzofuran rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is benzo-c-thiophene ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain indole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 3h-indole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1h-indole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain indazole rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is benzisoxazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is benzoxazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 2,1-benzisoxazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is naphthalene ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is octahydronaphthalene ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is quinoline ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain isoquinoline rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is cinnoline ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is quinazoline ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,5-napththridine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 1,6-napthyridine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain anthracene rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is phenanthrene ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain phenalene rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is fluorene ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is carbazole ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain xanthene rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain acridine rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain norpinane rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +is 7h-purine ring present | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +does the molecule contain steroid-ring-system rin | 0.0000 | CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 +number of single bonds | 41.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +double bonds count | 4.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +total number of triple bonds | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of quadruple bonds | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +total number of quintuple bonds | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +total number of hextuple bonds | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of one and a half bonds | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of two and a half bonds | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +three and a half bonds count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +total number of four and a half bonds | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +five and a half bonds count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +aromatic bonds count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of ionic bonds | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +total number of hydrogen bonds | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of three-center bonds | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +dative one-electron bonds count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +dative two-electron bonds count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +total number of zero-order bonds | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of bonds | 45.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of rotable bonds | 2.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +valence electrons count | 106.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +molecular weight | 0.0764 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +percent of carbon atoms | 0.4286 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +ratio of hydrogen atoms | 0.5238 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +nitrogen atoms ratio | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +percent of oxygen atoms | 0.0476 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +total number of carbon atoms | 18.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +total number of hydrogen atoms | 22.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of nitrogen atoms | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of oxygen atoms | 2.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +total number of atoms | 42.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +hydrogen bond acceptors count | 2.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of hydrogen bond donors | 1.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +first principal moments ratio | 0.0033 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +second PMI | 0.0033 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +third principal moments ratio | 0.0034 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +the deviation of a surface or object from a perfect sphere | 0.4880 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +eccentricity | 0.9746 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1st normalized principal moments ratio | 0.2239 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +2nd normalized principal moments ratio | 0.9563 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +RMS distance of the molecule's atoms from its center of mass | 3.3286 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +closeness to a perfect sphere | 0.3935 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +unique canonical carbon rankings | 18.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of unique environments for hydrogen | 14.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of unique environments for nitrogen | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of unique environments for oxygen | 2.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +unique canonical phosphorus rankings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +unique canonical sulfur rankings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of unique environments for fluorine | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +unique canonical chlorine rankings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of unique environments for bromine | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of unique environments for iodine | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of carboxyl groups | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of CO groups | 1.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of ether groups | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +alkanol group count | 1.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of HSR groups | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of halogen groups | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +amine group count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of amide groups | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +ketone group count | 1.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is carboxyl group present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is carbonyl group present | 1.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain ether group | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is alkanol group present | 1.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is thiol group present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain halogen group | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is amine group present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain amide group | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain ketone group | 1.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +cyclopropane rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +spiropentane rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of cyclobutane rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of cyclopentane rings | 1.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +furan rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of thiophene rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +pyrrole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +2h-pyrrole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 3h-pyrrole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of pyrazole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 2h-imidazole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2,3-triazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 1,2,4-triazole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2-dithiole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,3-dithiole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +3h-1,2-oxathiole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +isoxazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of oxazole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of thiazole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +isothiazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 1,2,3-oxadiazole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2,4-oxadiazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2,5-oxadiazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,3,4-oxadiazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2,3,4-oxatriazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2,3,5-oxatriazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +3h-1,2,3-dioxazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 1,2,4-dioxazole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,3,2-dioxazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 1,3,4-dioxazole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,3-oxathiole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +benzene rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of cyclohexane rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 2h-pyran rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 4h-pyran rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +2h-pyran-2-one rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +4h-pyran-4-one rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 1,2-dioxin rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 1,3-dioxin rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +pyridine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of pyridazine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +pyrimidine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of pyrazine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of piperazine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 1,3,5-triazine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2,4-triazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2,3-triazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +4h-1,2-oxazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +2h-1,3-oxazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 6h-1,3-oxazine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +6h-1,2-oxazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,4-oxazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +2h-1,2-oxazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 4h-1,4-oxazine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2,5-oxathiazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2,6-oxathiazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2,4-oxadiazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,3,5-oxadiazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of morpholine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +azepine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +oxepin rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of thiepin rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 4h-1,2-diazepine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +indene rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +2h-indene rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of benzofuran rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +isobenzofuran rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +benzo-b-thiophene rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +benzo-c-thiophene rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +indole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 3h-indole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1h-indole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +cyclopenta-b-pyridine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of indazole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +benzisoxazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +benzoxazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +2,1-benzisoxazole rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +naphthalene rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +octahydronaphthalene rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 2h-1-benzopyran rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +2h-1-benzopyran-2-one rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +4h-1-benzopyran-4-one rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1h-2-benzopyran-1-one rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +quinoline rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +isoquinoline rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of cinnoline rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of quinazoline rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +1,8-napthyhridine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 1,7-napththyridine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 1,5-napththridine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 1,6-napthyridine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 2h-1,3-benzoxazine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +2h-1,4-benzoxazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 1h-2,3-benzoxazine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 4h-3,1-benzoxazine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +2h-1,2-benzoxazine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of 4h-1,3-benzoxazine rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of anthracene rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of phenanthrene rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of phenalene rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of fluorene rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of carbazole rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of xanthene rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +acridine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of norpinane rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +7h-purine rings count | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of steroid-ring-system rings | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain cyclopropane rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain spiropentane rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain cyclobutane rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain cyclopentane rin | 1.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is furan ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is thiophene ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is pyrrole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 2h-pyrrole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 3h-pyrrole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain pyrazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 2h-imidazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,2,4-triazole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,2-dithiole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,3-dithiole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is isoxazole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain oxazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is thiazole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain isothiazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,2,3-oxadiazole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,2,4-oxadiazole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,2,5-oxadiazole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,2,4-dioxazole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,3-oxathiole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain benzene rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is cyclohexane ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 2h-pyran rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 4h-pyran rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 2h-pyran-2-one ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 4h-pyran-4-one ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,2-dioxin rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,3-dioxin rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is pyridine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain pyridazine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is pyrimidine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain pyrazine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain piperazine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,2,3-triazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 2h-1,3-oxazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 6h-1,3-oxazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,4-oxazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 2h-1,2-oxazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 4h-1,4-oxazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,2,5-oxathiazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,2,6-oxathiazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,2,4-oxadiazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,3,5-oxadiazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain morpholine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is azepine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain oxepin rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain thiepin rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 4h-1,2-diazepine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain indene rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 2h-indene ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is benzofuran ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain isobenzofuran rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is benzo-c-thiophene ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain indole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 3h-indole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1h-indole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is cyclopenta-b-pyridine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain indazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain benzisoxazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is benzoxazole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain naphthalene rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain octahydronaphthalene rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 2h-1-benzopyran ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain quinoline rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is isoquinoline ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain cinnoline rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is quinazoline ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,8-napthyhridine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 1,5-napththridine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1,6-napthyridine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 2h-1,3-benzoxazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 2h-1,4-benzoxazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 1h-2,3-benzoxazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 4h-3,1-benzoxazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is 2h-1,2-benzoxazine ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is anthracene ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain phenanthrene rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain phenalene rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is fluorene ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is carbazole ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain xanthene rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain acridine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain norpinane rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +does the molecule contain 7h-purine rin | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +is steroid-ring-system ring present | 0.0000 | CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O +number of single bonds | 18.0000 | C#CC1CN2CC(C2)O1 +double bonds count | 0.0000 | C#CC1CN2CC(C2)O1 +triple bonds count | 1.0000 | C#CC1CN2CC(C2)O1 +quadruple bonds count | 0.0000 | C#CC1CN2CC(C2)O1 +total number of quintuple bonds | 0.0000 | C#CC1CN2CC(C2)O1 +total number of hextuple bonds | 0.0000 | C#CC1CN2CC(C2)O1 +number of one and a half bonds | 0.0000 | C#CC1CN2CC(C2)O1 +total number of two and a half bonds | 0.0000 | C#CC1CN2CC(C2)O1 +three and a half bonds count | 0.0000 | C#CC1CN2CC(C2)O1 +number of four and a half bonds | 0.0000 | C#CC1CN2CC(C2)O1 +number of five and a half bonds | 0.0000 | C#CC1CN2CC(C2)O1 +aromatic bonds count | 0.0000 | C#CC1CN2CC(C2)O1 +total number of ionic bonds | 0.0000 | C#CC1CN2CC(C2)O1 +hydrogen bonds count | 0.0000 | C#CC1CN2CC(C2)O1 +three-center bonds count | 0.0000 | C#CC1CN2CC(C2)O1 +number of dative one-electron bonds | 0.0000 | C#CC1CN2CC(C2)O1 +total number of dative two-electron bonds | 0.0000 | C#CC1CN2CC(C2)O1 +number of zero-order bonds | 0.0000 | C#CC1CN2CC(C2)O1 +total number of bonds | 19.0000 | C#CC1CN2CC(C2)O1 +number of rotable bonds | 0.0000 | C#CC1CN2CC(C2)O1 +total number of valence electrons | 48.0000 | C#CC1CN2CC(C2)O1 +molecular weight | 0.0339 | C#CC1CN2CC(C2)O1 +carbon atoms ratio | 0.3889 | C#CC1CN2CC(C2)O1 +percent of hydrogen atoms | 0.5000 | C#CC1CN2CC(C2)O1 +percent of nitrogen atoms | 0.0556 | C#CC1CN2CC(C2)O1 +oxygen atoms ratio | 0.0556 | C#CC1CN2CC(C2)O1 +carbon atoms count | 7.0000 | C#CC1CN2CC(C2)O1 +total number of hydrogen atoms | 9.0000 | C#CC1CN2CC(C2)O1 +total number of nitrogen atoms | 1.0000 | C#CC1CN2CC(C2)O1 +number of oxygen atoms | 1.0000 | C#CC1CN2CC(C2)O1 +total number of atoms | 18.0000 | C#CC1CN2CC(C2)O1 +total number of hydrogen bond acceptors | 2.0000 | C#CC1CN2CC(C2)O1 +hydrogen bond donors count | 0.0000 | C#CC1CN2CC(C2)O1 +1st principal moments ratio | 0.0007 | C#CC1CN2CC(C2)O1 +second PMI | 0.0005 | C#CC1CN2CC(C2)O1 +third principal moments ratio | 0.0006 | C#CC1CN2CC(C2)O1 +asphericity of a molecule | 0.3738 | C#CC1CN2CC(C2)O1 +eccentricity | 0.9575 | C#CC1CN2CC(C2)O1 +first NPR | 0.2885 | C#CC1CN2CC(C2)O1 +second NPR | 0.9215 | C#CC1CN2CC(C2)O1 +RMS distance of the molecule's atoms from its center of mass | 2.0074 | C#CC1CN2CC(C2)O1 +spherocity index | 0.4518 | C#CC1CN2CC(C2)O1 +unique canonical carbon rankings | 6.0000 | C#CC1CN2CC(C2)O1 +number of unique environments for hydrogen | 5.0000 | C#CC1CN2CC(C2)O1 +number of unique environments for nitrogen | 1.0000 | C#CC1CN2CC(C2)O1 +number of unique environments for oxygen | 1.0000 | C#CC1CN2CC(C2)O1 +unique canonical phosphorus rankings | 0.0000 | C#CC1CN2CC(C2)O1 +number of unique environments for sulfur | 0.0000 | C#CC1CN2CC(C2)O1 +unique canonical fluorine rankings | 0.0000 | C#CC1CN2CC(C2)O1 +unique canonical chlorine rankings | 0.0000 | C#CC1CN2CC(C2)O1 +unique canonical bromine rankings | 0.0000 | C#CC1CN2CC(C2)O1 +number of unique environments for iodine | 0.0000 | C#CC1CN2CC(C2)O1 +number of carboxyl groups | 0.0000 | C#CC1CN2CC(C2)O1 +number of CO groups | 0.0000 | C#CC1CN2CC(C2)O1 +number of C4H10O groups | 1.0000 | C#CC1CN2CC(C2)O1 +number of alkanol groups | 0.0000 | C#CC1CN2CC(C2)O1 +number of HSR groups | 0.0000 | C#CC1CN2CC(C2)O1 +number of halogen groups | 0.0000 | C#CC1CN2CC(C2)O1 +amine group count | 0.0000 | C#CC1CN2CC(C2)O1 +amide group count | 0.0000 | C#CC1CN2CC(C2)O1 +ketone group count | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain carboxyl group | 0.0000 | C#CC1CN2CC(C2)O1 +is carbonyl group present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain ether group | 1.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain alkanol group | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain thiol group | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain halogen group | 0.0000 | C#CC1CN2CC(C2)O1 +is amine group present | 0.0000 | C#CC1CN2CC(C2)O1 +is amide group present | 0.0000 | C#CC1CN2CC(C2)O1 +is ketone group present | 0.0000 | C#CC1CN2CC(C2)O1 +cyclopropane rings count | 0.0000 | C#CC1CN2CC(C2)O1 +spiropentane rings count | 0.0000 | C#CC1CN2CC(C2)O1 +cyclobutane rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of cyclopentane rings | 0.0000 | C#CC1CN2CC(C2)O1 +furan rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of thiophene rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of pyrrole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 2h-pyrrole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 3h-pyrrole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of pyrazole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 2h-imidazole rings | 0.0000 | C#CC1CN2CC(C2)O1 +1,2,3-triazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1,2,4-triazole rings | 0.0000 | C#CC1CN2CC(C2)O1 +1,2-dithiole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1,3-dithiole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 3h-1,2-oxathiole rings | 0.0000 | C#CC1CN2CC(C2)O1 +isoxazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +oxazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of thiazole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of isothiazole rings | 0.0000 | C#CC1CN2CC(C2)O1 +1,2,3-oxadiazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +1,2,4-oxadiazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1,2,5-oxadiazole rings | 0.0000 | C#CC1CN2CC(C2)O1 +1,3,4-oxadiazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +1,2,3,4-oxatriazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +1,2,3,5-oxatriazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +3h-1,2,3-dioxazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1,2,4-dioxazole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1,3,2-dioxazole rings | 0.0000 | C#CC1CN2CC(C2)O1 +1,3,4-dioxazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +5h-1,2,5-oxathiazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1,3-oxathiole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of benzene rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of cyclohexane rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 2h-pyran rings | 0.0000 | C#CC1CN2CC(C2)O1 +4h-pyran rings count | 0.0000 | C#CC1CN2CC(C2)O1 +2h-pyran-2-one rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 4h-pyran-4-one rings | 0.0000 | C#CC1CN2CC(C2)O1 +1,2-dioxin rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1,3-dioxin rings | 0.0000 | C#CC1CN2CC(C2)O1 +pyridine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of pyridazine rings | 0.0000 | C#CC1CN2CC(C2)O1 +pyrimidine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +pyrazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of piperazine rings | 0.0000 | C#CC1CN2CC(C2)O1 +1,3,5-triazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1,2,4-triazine rings | 0.0000 | C#CC1CN2CC(C2)O1 +1,2,3-triazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +4h-1,2-oxazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +2h-1,3-oxazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +6h-1,3-oxazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 6h-1,2-oxazine rings | 0.0000 | C#CC1CN2CC(C2)O1 +1,4-oxazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +2h-1,2-oxazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +4h-1,4-oxazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +1,2,5-oxathiazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +1,2,6-oxathiazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +1,2,4-oxadiazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +1,3,5-oxadiazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +morpholine rings count | 2.0000 | C#CC1CN2CC(C2)O1 +azepine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +oxepin rings count | 0.0000 | C#CC1CN2CC(C2)O1 +thiepin rings count | 0.0000 | C#CC1CN2CC(C2)O1 +4h-1,2-diazepine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of indene rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 2h-indene rings | 0.0000 | C#CC1CN2CC(C2)O1 +benzofuran rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of isobenzofuran rings | 0.0000 | C#CC1CN2CC(C2)O1 +benzo-b-thiophene rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of benzo-c-thiophene rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of indole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 3h-indole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1h-indole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of cyclopenta-b-pyridine rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of indazole rings | 0.0000 | C#CC1CN2CC(C2)O1 +benzisoxazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of benzoxazole rings | 0.0000 | C#CC1CN2CC(C2)O1 +2,1-benzisoxazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of naphthalene rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of octahydronaphthalene rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 2h-1-benzopyran rings | 0.0000 | C#CC1CN2CC(C2)O1 +2h-1-benzopyran-2-one rings count | 0.0000 | C#CC1CN2CC(C2)O1 +4h-1-benzopyran-4-one rings count | 0.0000 | C#CC1CN2CC(C2)O1 +1h-2-benzopyran-1-one rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | C#CC1CN2CC(C2)O1 +quinoline rings count | 0.0000 | C#CC1CN2CC(C2)O1 +isoquinoline rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of cinnoline rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of quinazoline rings | 0.0000 | C#CC1CN2CC(C2)O1 +1,8-napthyhridine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +1,7-napththyridine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1,5-napththridine rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1,6-napthyridine rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 2h-1,3-benzoxazine rings | 0.0000 | C#CC1CN2CC(C2)O1 +2h-1,4-benzoxazine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of 1h-2,3-benzoxazine rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 4h-3,1-benzoxazine rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 2h-1,2-benzoxazine rings | 0.0000 | C#CC1CN2CC(C2)O1 +number of 4h-1,3-benzoxazine rings | 0.0000 | C#CC1CN2CC(C2)O1 +anthracene rings count | 0.0000 | C#CC1CN2CC(C2)O1 +phenanthrene rings count | 0.0000 | C#CC1CN2CC(C2)O1 +phenalene rings count | 0.0000 | C#CC1CN2CC(C2)O1 +fluorene rings count | 0.0000 | C#CC1CN2CC(C2)O1 +carbazole rings count | 0.0000 | C#CC1CN2CC(C2)O1 +xanthene rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of acridine rings | 0.0000 | C#CC1CN2CC(C2)O1 +norpinane rings count | 0.0000 | C#CC1CN2CC(C2)O1 +7h-purine rings count | 0.0000 | C#CC1CN2CC(C2)O1 +number of steroid-ring-system rings | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain cyclopropane rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain spiropentane rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain cyclobutane rin | 0.0000 | C#CC1CN2CC(C2)O1 +is cyclopentane ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain furan rin | 0.0000 | C#CC1CN2CC(C2)O1 +is thiophene ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is pyrrole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 2h-pyrrole rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 3h-pyrrole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is pyrazole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 2h-imidazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 1,2,4-triazole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,2-dithiole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,3-dithiole rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 3h-1,2-oxathiole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is isoxazole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is oxazole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain thiazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +is isothiazole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is 1,2,3-oxadiazole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 1,3,4-oxadiazole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 1,3,2-dioxazole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | C#CC1CN2CC(C2)O1 +is benzene ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain cyclohexane rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 2h-pyran rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 4h-pyran ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is 2h-pyran-2-one ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 1,2-dioxin ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is 1,3-dioxin ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is pyridine ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is pyridazine ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain pyrimidine rin | 0.0000 | C#CC1CN2CC(C2)O1 +is pyrazine ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain piperazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,4-oxazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 1,2,5-oxathiazine ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is 1,2,6-oxathiazine ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +is morpholine ring present | 1.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain azepine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain oxepin rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain thiepin rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain indene rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 2h-indene ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is benzofuran ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is isobenzofuran ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | C#CC1CN2CC(C2)O1 +is indole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 3h-indole rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 1h-indole ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain indazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain benzisoxazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain benzoxazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain naphthalene rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is octahydronaphthalene ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is 2h-1-benzopyran ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is quinoline ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is isoquinoline ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is cinnoline ring present | 0.0000 | C#CC1CN2CC(C2)O1 +is quinazoline ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 1,7-napththyridine ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,5-napththridine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 2h-1,3-benzoxazine ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +is 4h-3,1-benzoxazine ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain anthracene rin | 0.0000 | C#CC1CN2CC(C2)O1 +is phenanthrene ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain phenalene rin | 0.0000 | C#CC1CN2CC(C2)O1 +is fluorene ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain carbazole rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain xanthene rin | 0.0000 | C#CC1CN2CC(C2)O1 +is acridine ring present | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain norpinane rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain 7h-purine rin | 0.0000 | C#CC1CN2CC(C2)O1 +does the molecule contain steroid-ring-system rin | 0.0000 | C#CC1CN2CC(C2)O1 +single bonds count | 9.0000 | CCc1cnoc(=N)n1 +number of double bonds | 1.0000 | CCc1cnoc(=N)n1 +total number of triple bonds | 0.0000 | CCc1cnoc(=N)n1 +total number of quadruple bonds | 0.0000 | CCc1cnoc(=N)n1 +quintuple bonds count | 0.0000 | CCc1cnoc(=N)n1 +total number of hextuple bonds | 0.0000 | CCc1cnoc(=N)n1 +one and a half bonds count | 0.0000 | CCc1cnoc(=N)n1 +two and a half bonds count | 0.0000 | CCc1cnoc(=N)n1 +number of three and a half bonds | 0.0000 | CCc1cnoc(=N)n1 +number of four and a half bonds | 0.0000 | CCc1cnoc(=N)n1 +total number of five and a half bonds | 0.0000 | CCc1cnoc(=N)n1 +aromatic bonds count | 6.0000 | CCc1cnoc(=N)n1 +total number of ionic bonds | 0.0000 | CCc1cnoc(=N)n1 +total number of hydrogen bonds | 0.0000 | CCc1cnoc(=N)n1 +number of three-center bonds | 0.0000 | CCc1cnoc(=N)n1 +dative one-electron bonds count | 0.0000 | CCc1cnoc(=N)n1 +number of dative two-electron bonds | 0.0000 | CCc1cnoc(=N)n1 +total number of zero-order bonds | 0.0000 | CCc1cnoc(=N)n1 +bonds count | 16.0000 | CCc1cnoc(=N)n1 +rotable bonds count | 2.0000 | CCc1cnoc(=N)n1 +number of valence electrons | 48.0000 | CCc1cnoc(=N)n1 +molecular weight | 0.0344 | CCc1cnoc(=N)n1 +percent of carbon atoms | 0.3125 | CCc1cnoc(=N)n1 +ratio of hydrogen atoms | 0.4375 | CCc1cnoc(=N)n1 +nitrogen atoms ratio | 0.1875 | CCc1cnoc(=N)n1 +ratio of oxygen atoms | 0.0625 | CCc1cnoc(=N)n1 +carbon atoms count | 5.0000 | CCc1cnoc(=N)n1 +hydrogen atoms count | 7.0000 | CCc1cnoc(=N)n1 +total number of nitrogen atoms | 3.0000 | CCc1cnoc(=N)n1 +number of oxygen atoms | 1.0000 | CCc1cnoc(=N)n1 +atoms count | 16.0000 | CCc1cnoc(=N)n1 +total number of hydrogen bond acceptors | 4.0000 | CCc1cnoc(=N)n1 +number of hydrogen bond donors | 1.0000 | CCc1cnoc(=N)n1 +first principal moments ratio | 0.0009 | CCc1cnoc(=N)n1 +2nd principal moments ratio | 0.0005 | CCc1cnoc(=N)n1 +third principal moments ratio | 0.0006 | CCc1cnoc(=N)n1 +asphericity of a molecule | 0.3427 | CCc1cnoc(=N)n1 +eccentricity | 0.9507 | CCc1cnoc(=N)n1 +1st normalized principal moments ratio | 0.3101 | CCc1cnoc(=N)n1 +second normalized principal moments ratio | 0.7662 | CCc1cnoc(=N)n1 +root-mean-square distance of the atoms from its center of mass | 2.0804 | CCc1cnoc(=N)n1 +spherocity index | 0.2413 | CCc1cnoc(=N)n1 +unique canonical carbon rankings | 5.0000 | CCc1cnoc(=N)n1 +unique canonical hydrogen rankings | 4.0000 | CCc1cnoc(=N)n1 +unique canonical nitrogen rankings | 3.0000 | CCc1cnoc(=N)n1 +unique canonical oxygen rankings | 1.0000 | CCc1cnoc(=N)n1 +number of unique environments for phosphorus | 0.0000 | CCc1cnoc(=N)n1 +number of unique environments for sulfur | 0.0000 | CCc1cnoc(=N)n1 +number of unique environments for fluorine | 0.0000 | CCc1cnoc(=N)n1 +unique canonical chlorine rankings | 0.0000 | CCc1cnoc(=N)n1 +unique canonical bromine rankings | 0.0000 | CCc1cnoc(=N)n1 +unique canonical iodine rankings | 0.0000 | CCc1cnoc(=N)n1 +number of carboxyl groups | 0.0000 | CCc1cnoc(=N)n1 +number of carbonyl groups | 0.0000 | CCc1cnoc(=N)n1 +number of ether groups | 0.0000 | CCc1cnoc(=N)n1 +number of alkanol groups | 0.0000 | CCc1cnoc(=N)n1 +number of thiol groups | 0.0000 | CCc1cnoc(=N)n1 +number of halogen groups | 0.0000 | CCc1cnoc(=N)n1 +number of amine groups | 0.0000 | CCc1cnoc(=N)n1 +amide group count | 0.0000 | CCc1cnoc(=N)n1 +ketone group count | 0.0000 | CCc1cnoc(=N)n1 +is carboxyl group present | 0.0000 | CCc1cnoc(=N)n1 +is carbonyl group present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain ether group | 0.0000 | CCc1cnoc(=N)n1 +is alkanol group present | 0.0000 | CCc1cnoc(=N)n1 +is thiol group present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain halogen group | 0.0000 | CCc1cnoc(=N)n1 +is amine group present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain amide group | 0.0000 | CCc1cnoc(=N)n1 +is ketone group present | 0.0000 | CCc1cnoc(=N)n1 +cyclopropane rings count | 0.0000 | CCc1cnoc(=N)n1 +spiropentane rings count | 0.0000 | CCc1cnoc(=N)n1 +cyclobutane rings count | 0.0000 | CCc1cnoc(=N)n1 +cyclopentane rings count | 0.0000 | CCc1cnoc(=N)n1 +furan rings count | 0.0000 | CCc1cnoc(=N)n1 +thiophene rings count | 0.0000 | CCc1cnoc(=N)n1 +pyrrole rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 2h-pyrrole rings | 0.0000 | CCc1cnoc(=N)n1 +number of 3h-pyrrole rings | 0.0000 | CCc1cnoc(=N)n1 +pyrazole rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 2h-imidazole rings | 0.0000 | CCc1cnoc(=N)n1 +1,2,3-triazole rings count | 0.0000 | CCc1cnoc(=N)n1 +1,2,4-triazole rings count | 0.0000 | CCc1cnoc(=N)n1 +1,2-dithiole rings count | 0.0000 | CCc1cnoc(=N)n1 +1,3-dithiole rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 3h-1,2-oxathiole rings | 0.0000 | CCc1cnoc(=N)n1 +number of isoxazole rings | 0.0000 | CCc1cnoc(=N)n1 +oxazole rings count | 0.0000 | CCc1cnoc(=N)n1 +number of thiazole rings | 0.0000 | CCc1cnoc(=N)n1 +isothiazole rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCc1cnoc(=N)n1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCc1cnoc(=N)n1 +number of 1,2,5-oxadiazole rings | 0.0000 | CCc1cnoc(=N)n1 +1,3,4-oxadiazole rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCc1cnoc(=N)n1 +1,2,3,5-oxatriazole rings count | 0.0000 | CCc1cnoc(=N)n1 +3h-1,2,3-dioxazole rings count | 0.0000 | CCc1cnoc(=N)n1 +1,2,4-dioxazole rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 1,3,2-dioxazole rings | 0.0000 | CCc1cnoc(=N)n1 +1,3,4-dioxazole rings count | 0.0000 | CCc1cnoc(=N)n1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 1,3-oxathiole rings | 0.0000 | CCc1cnoc(=N)n1 +number of benzene rings | 0.0000 | CCc1cnoc(=N)n1 +cyclohexane rings count | 0.0000 | CCc1cnoc(=N)n1 +2h-pyran rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 4h-pyran rings | 0.0000 | CCc1cnoc(=N)n1 +number of 2h-pyran-2-one rings | 0.0000 | CCc1cnoc(=N)n1 +number of 4h-pyran-4-one rings | 0.0000 | CCc1cnoc(=N)n1 +1,2-dioxin rings count | 0.0000 | CCc1cnoc(=N)n1 +1,3-dioxin rings count | 0.0000 | CCc1cnoc(=N)n1 +number of pyridine rings | 0.0000 | CCc1cnoc(=N)n1 +number of pyridazine rings | 0.0000 | CCc1cnoc(=N)n1 +number of pyrimidine rings | 0.0000 | CCc1cnoc(=N)n1 +pyrazine rings count | 0.0000 | CCc1cnoc(=N)n1 +number of piperazine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 1,3,5-triazine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 1,2,4-triazine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 1,2,3-triazine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 4h-1,2-oxazine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 2h-1,3-oxazine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 6h-1,3-oxazine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 6h-1,2-oxazine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 1,4-oxazine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 2h-1,2-oxazine rings | 0.0000 | CCc1cnoc(=N)n1 +4h-1,4-oxazine rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 1,2,5-oxathiazine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 1,2,6-oxathiazine rings | 0.0000 | CCc1cnoc(=N)n1 +1,2,4-oxadiazine rings count | 0.0000 | CCc1cnoc(=N)n1 +1,3,5-oxadiazine rings count | 0.0000 | CCc1cnoc(=N)n1 +morpholine rings count | 0.0000 | CCc1cnoc(=N)n1 +azepine rings count | 0.0000 | CCc1cnoc(=N)n1 +oxepin rings count | 0.0000 | CCc1cnoc(=N)n1 +number of thiepin rings | 0.0000 | CCc1cnoc(=N)n1 +number of 4h-1,2-diazepine rings | 0.0000 | CCc1cnoc(=N)n1 +number of indene rings | 0.0000 | CCc1cnoc(=N)n1 +2h-indene rings count | 0.0000 | CCc1cnoc(=N)n1 +benzofuran rings count | 0.0000 | CCc1cnoc(=N)n1 +number of isobenzofuran rings | 0.0000 | CCc1cnoc(=N)n1 +benzo-b-thiophene rings count | 0.0000 | CCc1cnoc(=N)n1 +number of benzo-c-thiophene rings | 0.0000 | CCc1cnoc(=N)n1 +indole rings count | 0.0000 | CCc1cnoc(=N)n1 +3h-indole rings count | 0.0000 | CCc1cnoc(=N)n1 +1h-indole rings count | 0.0000 | CCc1cnoc(=N)n1 +number of cyclopenta-b-pyridine rings | 0.0000 | CCc1cnoc(=N)n1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCc1cnoc(=N)n1 +number of indazole rings | 0.0000 | CCc1cnoc(=N)n1 +number of benzisoxazole rings | 0.0000 | CCc1cnoc(=N)n1 +benzoxazole rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 2,1-benzisoxazole rings | 0.0000 | CCc1cnoc(=N)n1 +naphthalene rings count | 0.0000 | CCc1cnoc(=N)n1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCc1cnoc(=N)n1 +octahydronaphthalene rings count | 0.0000 | CCc1cnoc(=N)n1 +2h-1-benzopyran rings count | 0.0000 | CCc1cnoc(=N)n1 +2h-1-benzopyran-2-one rings count | 0.0000 | CCc1cnoc(=N)n1 +4h-1-benzopyran-4-one rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCc1cnoc(=N)n1 +3h-2-benzopyran-1-one rings count | 0.0000 | CCc1cnoc(=N)n1 +quinoline rings count | 0.0000 | CCc1cnoc(=N)n1 +isoquinoline rings count | 0.0000 | CCc1cnoc(=N)n1 +number of cinnoline rings | 0.0000 | CCc1cnoc(=N)n1 +quinazoline rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 1,8-napthyhridine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 1,7-napththyridine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 1,5-napththridine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 1,6-napthyridine rings | 0.0000 | CCc1cnoc(=N)n1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CCc1cnoc(=N)n1 +2h-1,4-benzoxazine rings count | 0.0000 | CCc1cnoc(=N)n1 +1h-2,3-benzoxazine rings count | 0.0000 | CCc1cnoc(=N)n1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CCc1cnoc(=N)n1 +2h-1,2-benzoxazine rings count | 0.0000 | CCc1cnoc(=N)n1 +4h-1,3-benzoxazine rings count | 0.0000 | CCc1cnoc(=N)n1 +number of anthracene rings | 0.0000 | CCc1cnoc(=N)n1 +number of phenanthrene rings | 0.0000 | CCc1cnoc(=N)n1 +number of phenalene rings | 0.0000 | CCc1cnoc(=N)n1 +fluorene rings count | 0.0000 | CCc1cnoc(=N)n1 +number of carbazole rings | 0.0000 | CCc1cnoc(=N)n1 +number of xanthene rings | 0.0000 | CCc1cnoc(=N)n1 +acridine rings count | 0.0000 | CCc1cnoc(=N)n1 +number of norpinane rings | 0.0000 | CCc1cnoc(=N)n1 +number of 7h-purine rings | 0.0000 | CCc1cnoc(=N)n1 +steroid-ring-system rings count | 0.0000 | CCc1cnoc(=N)n1 +is cyclopropane ring present | 0.0000 | CCc1cnoc(=N)n1 +is spiropentane ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain cyclobutane rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain cyclopentane rin | 0.0000 | CCc1cnoc(=N)n1 +is furan ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain thiophene rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain pyrrole rin | 0.0000 | CCc1cnoc(=N)n1 +is 2h-pyrrole ring present | 0.0000 | CCc1cnoc(=N)n1 +is 3h-pyrrole ring present | 0.0000 | CCc1cnoc(=N)n1 +is pyrazole ring present | 0.0000 | CCc1cnoc(=N)n1 +is 2h-imidazole ring present | 0.0000 | CCc1cnoc(=N)n1 +is 1,2,3-triazole ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CCc1cnoc(=N)n1 +is 1,3-dithiole ring present | 0.0000 | CCc1cnoc(=N)n1 +is 3h-1,2-oxathiole ring present | 0.0000 | CCc1cnoc(=N)n1 +is isoxazole ring present | 0.0000 | CCc1cnoc(=N)n1 +is oxazole ring present | 0.0000 | CCc1cnoc(=N)n1 +is thiazole ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain isothiazole rin | 0.0000 | CCc1cnoc(=N)n1 +is 1,2,3-oxadiazole ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCc1cnoc(=N)n1 +is 1,2,5-oxadiazole ring present | 0.0000 | CCc1cnoc(=N)n1 +is 1,3,4-oxadiazole ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCc1cnoc(=N)n1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCc1cnoc(=N)n1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCc1cnoc(=N)n1 +is 1,3,2-dioxazole ring present | 0.0000 | CCc1cnoc(=N)n1 +is 1,3,4-dioxazole ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCc1cnoc(=N)n1 +is 1,3-oxathiole ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain benzene rin | 0.0000 | CCc1cnoc(=N)n1 +is cyclohexane ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 2h-pyran rin | 0.0000 | CCc1cnoc(=N)n1 +is 4h-pyran ring present | 0.0000 | CCc1cnoc(=N)n1 +is 2h-pyran-2-one ring present | 0.0000 | CCc1cnoc(=N)n1 +is 4h-pyran-4-one ring present | 0.0000 | CCc1cnoc(=N)n1 +is 1,2-dioxin ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCc1cnoc(=N)n1 +is pyridine ring present | 0.0000 | CCc1cnoc(=N)n1 +is pyridazine ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain pyrimidine rin | 0.0000 | CCc1cnoc(=N)n1 +is pyrazine ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain piperazine rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCc1cnoc(=N)n1 +is 1,2,4-triazine ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCc1cnoc(=N)n1 +is 2h-1,3-oxazine ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCc1cnoc(=N)n1 +is 1,4-oxazine ring present | 0.0000 | CCc1cnoc(=N)n1 +is 2h-1,2-oxazine ring present | 0.0000 | CCc1cnoc(=N)n1 +is 4h-1,4-oxazine ring present | 0.0000 | CCc1cnoc(=N)n1 +is 1,2,5-oxathiazine ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCc1cnoc(=N)n1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain morpholine rin | 0.0000 | CCc1cnoc(=N)n1 +is azepine ring present | 0.0000 | CCc1cnoc(=N)n1 +is oxepin ring present | 0.0000 | CCc1cnoc(=N)n1 +is thiepin ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCc1cnoc(=N)n1 +is indene ring present | 0.0000 | CCc1cnoc(=N)n1 +is 2h-indene ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain benzofuran rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain isobenzofuran rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCc1cnoc(=N)n1 +is benzo-c-thiophene ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain indole rin | 0.0000 | CCc1cnoc(=N)n1 +is 3h-indole ring present | 0.0000 | CCc1cnoc(=N)n1 +is 1h-indole ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCc1cnoc(=N)n1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain indazole rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain benzisoxazole rin | 0.0000 | CCc1cnoc(=N)n1 +is benzoxazole ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain naphthalene rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCc1cnoc(=N)n1 +is octahydronaphthalene ring present | 0.0000 | CCc1cnoc(=N)n1 +is 2h-1-benzopyran ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCc1cnoc(=N)n1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCc1cnoc(=N)n1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain quinoline rin | 0.0000 | CCc1cnoc(=N)n1 +is isoquinoline ring present | 0.0000 | CCc1cnoc(=N)n1 +is cinnoline ring present | 0.0000 | CCc1cnoc(=N)n1 +is quinazoline ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCc1cnoc(=N)n1 +is 1,5-napththridine ring present | 0.0000 | CCc1cnoc(=N)n1 +is 1,6-napthyridine ring present | 0.0000 | CCc1cnoc(=N)n1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CCc1cnoc(=N)n1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCc1cnoc(=N)n1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCc1cnoc(=N)n1 +is anthracene ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain phenanthrene rin | 0.0000 | CCc1cnoc(=N)n1 +is phenalene ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain fluorene rin | 0.0000 | CCc1cnoc(=N)n1 +is carbazole ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain xanthene rin | 0.0000 | CCc1cnoc(=N)n1 +is acridine ring present | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain norpinane rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain 7h-purine rin | 0.0000 | CCc1cnoc(=N)n1 +does the molecule contain steroid-ring-system rin | 0.0000 | CCc1cnoc(=N)n1 +number of single bonds | 48.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of double bonds | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +triple bonds count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +quadruple bonds count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of quintuple bonds | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of hextuple bonds | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +one and a half bonds count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of two and a half bonds | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of three and a half bonds | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +four and a half bonds count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +five and a half bonds count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of aromatic bonds | 12.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of ionic bonds | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of hydrogen bonds | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +three-center bonds count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of dative one-electron bonds | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of dative two-electron bonds | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of zero-order bonds | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of bonds | 61.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of rotable bonds | 7.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of valence electrons | 172.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +molecular mass | 0.1324 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +carbon atoms ratio | 0.3448 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +percent of hydrogen atoms | 0.4483 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +percent of nitrogen atoms | 0.1207 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +ratio of oxygen atoms | 0.0690 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of carbon atoms | 20.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of hydrogen atoms | 26.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +nitrogen atoms count | 7.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of oxygen atoms | 4.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of atoms | 58.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of hydrogen bond acceptors | 9.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +total number of hydrogen bond donors | 2.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +first principal moments ratio | 0.0120 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +2nd principal moments ratio | 0.0169 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +2nd principal moments ratio (PMI) | 0.0191 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +asphericity of a molecule | 0.5814 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +eccentricity | 0.9894 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +first normalized principal moments ratio | 0.1453 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +second NPR | 0.8762 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +root-mean-square distance of the atoms from its center of mass | 5.8184 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +spherocity index of a molecule | 0.0666 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of unique environments for carbon | 11.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +unique canonical hydrogen rankings | 8.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +unique canonical nitrogen rankings | 5.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +unique canonical oxygen rankings | 3.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of unique environments for phosphorus | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of unique environments for sulfur | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of unique environments for fluorine | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +unique canonical chlorine rankings | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of unique environments for bromine | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +unique canonical iodine rankings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of carboxyl groups | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of CO groups | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +ether group count | 3.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +alkanol group count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of HSR groups | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +halogen group count | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +amine group count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of amide groups | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +ketone group count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain carboxyl group | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain carbonyl group | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is ether group present | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is alkanol group present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain thiol group | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is halogen group present | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain amine group | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is amide group present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain ketone group | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of cyclopropane rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +spiropentane rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of cyclobutane rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of cyclopentane rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of furan rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of thiophene rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of pyrrole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 2h-pyrrole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 3h-pyrrole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of pyrazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +2h-imidazole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2,3-triazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2,4-triazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2-dithiole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +1,3-dithiole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +isoxazole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of oxazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +thiazole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of isothiazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +1,2,4-dioxazole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +1,3,2-dioxazole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +1,3-oxathiole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +benzene rings count | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +cyclohexane rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +2h-pyran rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +4h-pyran rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +4h-pyran-4-one rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +1,2-dioxin rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,3-dioxin rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of pyridine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of pyridazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +pyrimidine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +pyrazine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of piperazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,3,5-triazine rings | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2,4-triazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +1,2,3-triazine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +2h-1,3-oxazine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +6h-1,2-oxazine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,4-oxazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of morpholine rings | 2.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +azepine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +oxepin rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of thiepin rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +4h-1,2-diazepine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of indene rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 2h-indene rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of benzofuran rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of isobenzofuran rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +benzo-b-thiophene rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of benzo-c-thiophene rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +indole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 3h-indole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +1h-indole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +indazole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of benzisoxazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of benzoxazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +naphthalene rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of octahydronaphthalene rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +2h-1-benzopyran rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +quinoline rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +isoquinoline rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +cinnoline rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +quinazoline rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +1,7-napththyridine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +1,5-napththridine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 1,6-napthyridine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of anthracene rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +phenanthrene rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of phenalene rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of fluorene rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +carbazole rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +xanthene rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of acridine rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of norpinane rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +7h-purine rings count | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of steroid-ring-system rings | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is cyclopropane ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain spiropentane rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain furan rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is thiophene ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is pyrrole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 2h-pyrrole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is pyrazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 2h-imidazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 1,2,4-triazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 1,3-dithiole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is isoxazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is oxazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is thiazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is isothiazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 1,3-oxathiole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is benzene ring present | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 4h-pyran ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 1,2-dioxin ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain pyridine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain pyridazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain pyrimidine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain pyrazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain piperazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,3,5-triazine rin | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain morpholine rin | 1.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is azepine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain oxepin rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain thiepin rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is indene ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain benzofuran rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is benzo-b-thiophene ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain indole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 3h-indole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 1h-indole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is indazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is benzoxazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain naphthalene rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is octahydronaphthalene ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain quinoline rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is isoquinoline ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain cinnoline rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain quinazoline rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 1,7-napththyridine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 1,5-napththridine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 1,6-napthyridine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain anthracene rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is phenalene ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain fluorene rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is carbazole ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is xanthene ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is acridine ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is norpinane ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +is steroid-ring-system ring present | 0.0000 | O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1 +number of single bonds | 43.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +double bonds count | 4.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +total number of triple bonds | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of quadruple bonds | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +quintuple bonds count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of hextuple bonds | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +total number of one and a half bonds | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +two and a half bonds count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +three and a half bonds count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of four and a half bonds | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of five and a half bonds | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of aromatic bonds | 6.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of ionic bonds | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +hydrogen bonds count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +three-center bonds count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +dative one-electron bonds count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +total number of dative two-electron bonds | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +zero-order bonds count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +total number of bonds | 53.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of rotable bonds | 6.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +valence electrons count | 144.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +mass of a molecule | 0.1106 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +percent of carbon atoms | 0.3725 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +hydrogen atoms ratio | 0.4706 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +nitrogen atoms ratio | 0.0784 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +percent of oxygen atoms | 0.0588 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +total number of carbon atoms | 19.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +total number of hydrogen atoms | 24.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +total number of nitrogen atoms | 4.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +total number of oxygen atoms | 3.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +atoms count | 51.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +hydrogen bond acceptors count | 5.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +hydrogen bond donors count | 2.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +first PMI | 0.0064 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +2nd principal moments ratio | 0.0131 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +third principal moments ratio | 0.0132 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.7860 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +eccentricity | 0.9936 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +first NPR | 0.1128 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +second NPR | 0.9867 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +radius of gyration of a molecule | 5.3772 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +spherocity index of a molecule | 0.1276 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +unique canonical carbon rankings | 17.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of unique environments for hydrogen | 13.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of unique environments for nitrogen | 4.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +unique canonical oxygen rankings | 3.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +unique canonical phosphorus rankings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of unique environments for sulfur | 1.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of unique environments for fluorine | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of unique environments for chlorine | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of unique environments for bromine | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of unique environments for iodine | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +carboxyl group count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of CO groups | 3.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of ether groups | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of alkanol groups | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of thiol groups | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of halogen groups | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +amine group count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +amide group count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +ketone group count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is carboxyl group present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain carbonyl group | 1.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is ether group present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain alkanol group | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain thiol group | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is halogen group present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain amine group | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is amide group present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain ketone group | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of cyclopropane rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of spiropentane rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of cyclobutane rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +cyclopentane rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +furan rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of thiophene rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of pyrrole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +2h-pyrrole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 3h-pyrrole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of pyrazole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +2h-imidazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,2,3-triazole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1,2,4-triazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1,2-dithiole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,3-dithiole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 3h-1,2-oxathiole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +isoxazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +oxazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of thiazole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +isothiazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1,2,3-oxadiazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1,2,5-oxadiazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1,3,4-oxadiazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +3h-1,2,3-dioxazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1,2,4-dioxazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,3,2-dioxazole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,3,4-dioxazole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,3-oxathiole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +benzene rings count | 1.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of cyclohexane rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 2h-pyran rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +4h-pyran rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 2h-pyran-2-one rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 4h-pyran-4-one rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,2-dioxin rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,3-dioxin rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +pyridine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +pyridazine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +pyrimidine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +pyrazine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of piperazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1,3,5-triazine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,2,4-triazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,2,3-triazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +4h-1,2-oxazine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +2h-1,3-oxazine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 6h-1,3-oxazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 6h-1,2-oxazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,4-oxazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 2h-1,2-oxazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 4h-1,4-oxazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1,2,5-oxathiazine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1,2,4-oxadiazine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1,3,5-oxadiazine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of morpholine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +azepine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of oxepin rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of thiepin rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 4h-1,2-diazepine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of indene rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 2h-indene rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of benzofuran rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +isobenzofuran rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of benzo-b-thiophene rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +benzo-c-thiophene rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +indole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +3h-indole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1h-indole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of indazole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of benzisoxazole rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +benzoxazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +2,1-benzisoxazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +naphthalene rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +octahydronaphthalene rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +2h-1-benzopyran rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +2h-1-benzopyran-2-one rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of quinoline rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of isoquinoline rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +cinnoline rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +quinazoline rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1,8-napthyhridine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,7-napththyridine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,5-napththridine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 1,6-napthyridine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +1h-2,3-benzoxazine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +2h-1,2-benzoxazine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +4h-1,3-benzoxazine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of anthracene rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of phenanthrene rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of phenalene rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +fluorene rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +carbazole rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of xanthene rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of acridine rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of norpinane rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +7h-purine rings count | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +number of steroid-ring-system rings | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is cyclopropane ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is spiropentane ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain cyclobutane rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is cyclopentane ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain furan rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain thiophene rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain pyrrole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 3h-pyrrole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is pyrazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 2h-imidazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 1,2,3-triazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 1,3-dithiole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain isoxazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain oxazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is thiazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is isothiazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 1,3,2-dioxazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 1,3-oxathiole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is benzene ring present | 1.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain cyclohexane rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 2h-pyran ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 4h-pyran ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 2h-pyran-2-one ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is pyridine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is pyridazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain pyrimidine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is pyrazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain piperazine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 4h-1,2-oxazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 2h-1,3-oxazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 2h-1,2-oxazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 4h-1,4-oxazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain morpholine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is azepine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is oxepin ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is thiepin ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is indene ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 2h-indene rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain benzofuran rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is isobenzofuran ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is benzo-b-thiophene ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is indole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 3h-indole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1h-indole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is indazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is benzisoxazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is benzoxazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain naphthalene rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is quinoline ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain isoquinoline rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is cinnoline ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain quinazoline rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 1,8-napthyhridine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is anthracene ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is phenanthrene ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is phenalene ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is fluorene ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is carbazole ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain xanthene rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain acridine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +is norpinane ring present | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain 7h-purine rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 +single bonds count | 41.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +double bonds count | 5.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +triple bonds count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +total number of quadruple bonds | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +total number of quintuple bonds | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +total number of hextuple bonds | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of one and a half bonds | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +two and a half bonds count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +total number of three and a half bonds | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of four and a half bonds | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +five and a half bonds count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of aromatic bonds | 6.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of ionic bonds | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of hydrogen bonds | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +three-center bonds count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +total number of dative one-electron bonds | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +dative two-electron bonds count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of zero-order bonds | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +bonds count | 52.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +rotable bonds count | 7.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +total number of valence electrons | 152.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +molecular mass | 0.1140 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +ratio of carbon atoms | 0.4082 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +ratio of hydrogen atoms | 0.4082 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +nitrogen atoms ratio | 0.0408 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +percent of oxygen atoms | 0.1429 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of carbon atoms | 20.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +total number of hydrogen atoms | 20.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +total number of nitrogen atoms | 2.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +oxygen atoms count | 7.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +atoms count | 49.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +hydrogen bond acceptors count | 7.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +hydrogen bond donors count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1st principal moments ratio | 0.0068 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +2nd principal moments ratio | 0.0097 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +third PMI | 0.0097 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.7381 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +eccentricity | 0.9867 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +first normalized principal moments ratio | 0.1627 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +2nd normalized principal moments ratio | 0.9877 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +radius of gyration of a molecule | 4.5990 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +spherocity index | 0.2340 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of unique environments for carbon | 16.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +unique canonical hydrogen rankings | 11.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of unique environments for nitrogen | 2.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of unique environments for oxygen | 6.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +unique canonical phosphorus rankings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +unique canonical sulfur rankings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of unique environments for fluorine | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +unique canonical chlorine rankings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of unique environments for bromine | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +unique canonical iodine rankings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +carboxyl group count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +carbonyl group count | 4.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +ether group count | 1.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of alkanol groups | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of thiol groups | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of halogen groups | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of amine groups | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +amide group count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +ketone group count | 1.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain carboxyl group | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is carbonyl group present | 1.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain ether group | 1.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is alkanol group present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain thiol group | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain halogen group | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain amine group | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is amide group present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain ketone group | 1.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +cyclopropane rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +spiropentane rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +cyclobutane rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +cyclopentane rings count | 2.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of furan rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +thiophene rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +pyrrole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +2h-pyrrole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +3h-pyrrole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +pyrazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +2h-imidazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,2,3-triazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,2,4-triazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,2-dithiole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,3-dithiole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +isoxazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of oxazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of thiazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +isothiazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,2,4-dioxazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,3-oxathiole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +benzene rings count | 1.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of cyclohexane rings | 1.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 2h-pyran rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 4h-pyran rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +2h-pyran-2-one rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +4h-pyran-4-one rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,2-dioxin rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,3-dioxin rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +pyridine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of pyridazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of pyrimidine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of pyrazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +piperazine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,3,5-triazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,2,4-triazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,2,3-triazine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +6h-1,3-oxazine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,4-oxazine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +2h-1,2-oxazine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of morpholine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +azepine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +oxepin rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +thiepin rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +4h-1,2-diazepine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of indene rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +2h-indene rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +benzofuran rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +isobenzofuran rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +benzo-b-thiophene rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of benzo-c-thiophene rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +indole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +3h-indole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1h-indole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of indazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +benzisoxazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +benzoxazole rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +naphthalene rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of octahydronaphthalene rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +quinoline rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of isoquinoline rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +cinnoline rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +quinazoline rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,7-napththyridine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +1,5-napththridine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1,6-napthyridine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of anthracene rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +phenanthrene rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +phenalene rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of fluorene rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of carbazole rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +xanthene rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of acridine rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +norpinane rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +7h-purine rings count | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +number of steroid-ring-system rings | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is cyclopropane ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is spiropentane ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain cyclopentane rin | 1.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain furan rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain thiophene rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain pyrrole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 3h-pyrrole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain pyrazole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,2,3-triazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is isoxazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is oxazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain thiazole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is isothiazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,3-oxathiole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is benzene ring present | 1.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is cyclohexane ring present | 1.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 2h-pyran ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 4h-pyran ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain pyridine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain pyridazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is pyrimidine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is pyrazine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain piperazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,2,4-triazine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is morpholine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is azepine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain oxepin rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain thiepin rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain indene rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain benzofuran rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is benzo-b-thiophene ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is indole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 3h-indole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain indazole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is benzisoxazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is benzoxazole ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain naphthalene rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is quinoline ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain cinnoline rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is quinazoline ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1,6-napthyridine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is anthracene ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain phenalene rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is fluorene ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain carbazole rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is xanthene ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain acridine rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +does the molecule contain norpinane rin | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is 7h-purine ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +is steroid-ring-system ring present | 0.0000 | O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 +single bonds count | 12.0000 | FC1=CNNc2ccccc21 +total number of double bonds | 1.0000 | FC1=CNNc2ccccc21 +triple bonds count | 0.0000 | FC1=CNNc2ccccc21 +number of quadruple bonds | 0.0000 | FC1=CNNc2ccccc21 +quintuple bonds count | 0.0000 | FC1=CNNc2ccccc21 +total number of hextuple bonds | 0.0000 | FC1=CNNc2ccccc21 +one and a half bonds count | 0.0000 | FC1=CNNc2ccccc21 +total number of two and a half bonds | 0.0000 | FC1=CNNc2ccccc21 +three and a half bonds count | 0.0000 | FC1=CNNc2ccccc21 +number of four and a half bonds | 0.0000 | FC1=CNNc2ccccc21 +five and a half bonds count | 0.0000 | FC1=CNNc2ccccc21 +total number of aromatic bonds | 6.0000 | FC1=CNNc2ccccc21 +total number of ionic bonds | 0.0000 | FC1=CNNc2ccccc21 +hydrogen bonds count | 0.0000 | FC1=CNNc2ccccc21 +three-center bonds count | 0.0000 | FC1=CNNc2ccccc21 +number of dative one-electron bonds | 0.0000 | FC1=CNNc2ccccc21 +total number of dative two-electron bonds | 0.0000 | FC1=CNNc2ccccc21 +zero-order bonds count | 0.0000 | FC1=CNNc2ccccc21 +total number of bonds | 19.0000 | FC1=CNNc2ccccc21 +rotable bonds count | 0.0000 | FC1=CNNc2ccccc21 +total number of valence electrons | 56.0000 | FC1=CNNc2ccccc21 +mass of a molecule | 0.0417 | FC1=CNNc2ccccc21 +carbon atoms ratio | 0.4444 | FC1=CNNc2ccccc21 +hydrogen atoms ratio | 0.3889 | FC1=CNNc2ccccc21 +ratio of nitrogen atoms | 0.1111 | FC1=CNNc2ccccc21 +oxygen atoms ratio | 0.0000 | FC1=CNNc2ccccc21 +total number of carbon atoms | 8.0000 | FC1=CNNc2ccccc21 +number of hydrogen atoms | 7.0000 | FC1=CNNc2ccccc21 +number of nitrogen atoms | 2.0000 | FC1=CNNc2ccccc21 +oxygen atoms count | 0.0000 | FC1=CNNc2ccccc21 +total number of atoms | 18.0000 | FC1=CNNc2ccccc21 +hydrogen bond acceptors count | 2.0000 | FC1=CNNc2ccccc21 +hydrogen bond donors count | 2.0000 | FC1=CNNc2ccccc21 +first principal moments ratio | 0.0015 | FC1=CNNc2ccccc21 +second principal moments ratio (PMI) | 0.0006 | FC1=CNNc2ccccc21 +2nd principal moments ratio (PMI) | 0.0009 | FC1=CNNc2ccccc21 +the geometric deviation of a TRISO particle from a perfect sphere | 0.2969 | FC1=CNNc2ccccc21 +eccentricity of a molecule | 0.9274 | FC1=CNNc2ccccc21 +1st normalized principal moments ratio | 0.3742 | FC1=CNNc2ccccc21 +second NPR | 0.6274 | FC1=CNNc2ccccc21 +root-mean-square distance of the atoms from its center of mass | 2.2124 | FC1=CNNc2ccccc21 +spherocity index of a molecule | 0.0069 | FC1=CNNc2ccccc21 +unique canonical carbon rankings | 8.0000 | FC1=CNNc2ccccc21 +number of unique environments for hydrogen | 7.0000 | FC1=CNNc2ccccc21 +number of unique environments for nitrogen | 2.0000 | FC1=CNNc2ccccc21 +unique canonical oxygen rankings | 0.0000 | FC1=CNNc2ccccc21 +unique canonical phosphorus rankings | 0.0000 | FC1=CNNc2ccccc21 +number of unique environments for sulfur | 0.0000 | FC1=CNNc2ccccc21 +unique canonical fluorine rankings | 1.0000 | FC1=CNNc2ccccc21 +number of unique environments for chlorine | 0.0000 | FC1=CNNc2ccccc21 +unique canonical bromine rankings | 0.0000 | FC1=CNNc2ccccc21 +unique canonical iodine rankings | 0.0000 | FC1=CNNc2ccccc21 +number of CHO2 groups | 0.0000 | FC1=CNNc2ccccc21 +number of carbonyl groups | 0.0000 | FC1=CNNc2ccccc21 +number of ether groups | 0.0000 | FC1=CNNc2ccccc21 +number of alkanol groups | 0.0000 | FC1=CNNc2ccccc21 +thiol group count | 0.0000 | FC1=CNNc2ccccc21 +halogen group count | 1.0000 | FC1=CNNc2ccccc21 +number of amine groups | 2.0000 | FC1=CNNc2ccccc21 +number of amide groups | 0.0000 | FC1=CNNc2ccccc21 +number of ketone groups | 0.0000 | FC1=CNNc2ccccc21 +is carboxyl group present | 0.0000 | FC1=CNNc2ccccc21 +is carbonyl group present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain ether group | 0.0000 | FC1=CNNc2ccccc21 +is alkanol group present | 0.0000 | FC1=CNNc2ccccc21 +is thiol group present | 0.0000 | FC1=CNNc2ccccc21 +is halogen group present | 1.0000 | FC1=CNNc2ccccc21 +is amine group present | 1.0000 | FC1=CNNc2ccccc21 +does the molecule contain amide group | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain ketone group | 0.0000 | FC1=CNNc2ccccc21 +number of cyclopropane rings | 0.0000 | FC1=CNNc2ccccc21 +number of spiropentane rings | 0.0000 | FC1=CNNc2ccccc21 +cyclobutane rings count | 0.0000 | FC1=CNNc2ccccc21 +number of cyclopentane rings | 0.0000 | FC1=CNNc2ccccc21 +furan rings count | 0.0000 | FC1=CNNc2ccccc21 +number of thiophene rings | 0.0000 | FC1=CNNc2ccccc21 +number of pyrrole rings | 0.0000 | FC1=CNNc2ccccc21 +number of 2h-pyrrole rings | 0.0000 | FC1=CNNc2ccccc21 +3h-pyrrole rings count | 0.0000 | FC1=CNNc2ccccc21 +number of pyrazole rings | 0.0000 | FC1=CNNc2ccccc21 +2h-imidazole rings count | 0.0000 | FC1=CNNc2ccccc21 +1,2,3-triazole rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 1,2,4-triazole rings | 0.0000 | FC1=CNNc2ccccc21 +number of 1,2-dithiole rings | 0.0000 | FC1=CNNc2ccccc21 +number of 1,3-dithiole rings | 0.0000 | FC1=CNNc2ccccc21 +number of 3h-1,2-oxathiole rings | 0.0000 | FC1=CNNc2ccccc21 +number of isoxazole rings | 0.0000 | FC1=CNNc2ccccc21 +number of oxazole rings | 0.0000 | FC1=CNNc2ccccc21 +thiazole rings count | 0.0000 | FC1=CNNc2ccccc21 +isothiazole rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 1,2,3-oxadiazole rings | 0.0000 | FC1=CNNc2ccccc21 +1,2,4-oxadiazole rings count | 0.0000 | FC1=CNNc2ccccc21 +1,2,5-oxadiazole rings count | 0.0000 | FC1=CNNc2ccccc21 +1,3,4-oxadiazole rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 1,2,3,4-oxatriazole rings | 0.0000 | FC1=CNNc2ccccc21 +1,2,3,5-oxatriazole rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 3h-1,2,3-dioxazole rings | 0.0000 | FC1=CNNc2ccccc21 +number of 1,2,4-dioxazole rings | 0.0000 | FC1=CNNc2ccccc21 +number of 1,3,2-dioxazole rings | 0.0000 | FC1=CNNc2ccccc21 +1,3,4-dioxazole rings count | 0.0000 | FC1=CNNc2ccccc21 +5h-1,2,5-oxathiazole rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 1,3-oxathiole rings | 0.0000 | FC1=CNNc2ccccc21 +benzene rings count | 1.0000 | FC1=CNNc2ccccc21 +cyclohexane rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 2h-pyran rings | 0.0000 | FC1=CNNc2ccccc21 +4h-pyran rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 2h-pyran-2-one rings | 0.0000 | FC1=CNNc2ccccc21 +4h-pyran-4-one rings count | 0.0000 | FC1=CNNc2ccccc21 +1,2-dioxin rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 1,3-dioxin rings | 0.0000 | FC1=CNNc2ccccc21 +pyridine rings count | 0.0000 | FC1=CNNc2ccccc21 +pyridazine rings count | 0.0000 | FC1=CNNc2ccccc21 +pyrimidine rings count | 0.0000 | FC1=CNNc2ccccc21 +number of pyrazine rings | 0.0000 | FC1=CNNc2ccccc21 +piperazine rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 1,3,5-triazine rings | 0.0000 | FC1=CNNc2ccccc21 +number of 1,2,4-triazine rings | 0.0000 | FC1=CNNc2ccccc21 +number of 1,2,3-triazine rings | 0.0000 | FC1=CNNc2ccccc21 +number of 4h-1,2-oxazine rings | 0.0000 | FC1=CNNc2ccccc21 +number of 2h-1,3-oxazine rings | 0.0000 | FC1=CNNc2ccccc21 +6h-1,3-oxazine rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 6h-1,2-oxazine rings | 0.0000 | FC1=CNNc2ccccc21 +1,4-oxazine rings count | 0.0000 | FC1=CNNc2ccccc21 +2h-1,2-oxazine rings count | 0.0000 | FC1=CNNc2ccccc21 +4h-1,4-oxazine rings count | 0.0000 | FC1=CNNc2ccccc21 +1,2,5-oxathiazine rings count | 0.0000 | FC1=CNNc2ccccc21 +1,2,6-oxathiazine rings count | 0.0000 | FC1=CNNc2ccccc21 +1,2,4-oxadiazine rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 1,3,5-oxadiazine rings | 0.0000 | FC1=CNNc2ccccc21 +morpholine rings count | 0.0000 | FC1=CNNc2ccccc21 +number of azepine rings | 0.0000 | FC1=CNNc2ccccc21 +number of oxepin rings | 0.0000 | FC1=CNNc2ccccc21 +thiepin rings count | 0.0000 | FC1=CNNc2ccccc21 +4h-1,2-diazepine rings count | 0.0000 | FC1=CNNc2ccccc21 +number of indene rings | 0.0000 | FC1=CNNc2ccccc21 +2h-indene rings count | 0.0000 | FC1=CNNc2ccccc21 +benzofuran rings count | 0.0000 | FC1=CNNc2ccccc21 +isobenzofuran rings count | 0.0000 | FC1=CNNc2ccccc21 +benzo-b-thiophene rings count | 0.0000 | FC1=CNNc2ccccc21 +benzo-c-thiophene rings count | 0.0000 | FC1=CNNc2ccccc21 +number of indole rings | 0.0000 | FC1=CNNc2ccccc21 +3h-indole rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 1h-indole rings | 0.0000 | FC1=CNNc2ccccc21 +number of cyclopenta-b-pyridine rings | 0.0000 | FC1=CNNc2ccccc21 +pyrano-3,4-b--pyrrole rings count | 0.0000 | FC1=CNNc2ccccc21 +number of indazole rings | 0.0000 | FC1=CNNc2ccccc21 +number of benzisoxazole rings | 0.0000 | FC1=CNNc2ccccc21 +number of benzoxazole rings | 0.0000 | FC1=CNNc2ccccc21 +2,1-benzisoxazole rings count | 0.0000 | FC1=CNNc2ccccc21 +number of naphthalene rings | 0.0000 | FC1=CNNc2ccccc21 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | FC1=CNNc2ccccc21 +number of octahydronaphthalene rings | 0.0000 | FC1=CNNc2ccccc21 +number of 2h-1-benzopyran rings | 0.0000 | FC1=CNNc2ccccc21 +2h-1-benzopyran-2-one rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 4h-1-benzopyran-4-one rings | 0.0000 | FC1=CNNc2ccccc21 +number of 1h-2-benzopyran-1-one rings | 0.0000 | FC1=CNNc2ccccc21 +number of 3h-2-benzopyran-1-one rings | 0.0000 | FC1=CNNc2ccccc21 +quinoline rings count | 0.0000 | FC1=CNNc2ccccc21 +isoquinoline rings count | 0.0000 | FC1=CNNc2ccccc21 +cinnoline rings count | 0.0000 | FC1=CNNc2ccccc21 +number of quinazoline rings | 0.0000 | FC1=CNNc2ccccc21 +number of 1,8-napthyhridine rings | 0.0000 | FC1=CNNc2ccccc21 +number of 1,7-napththyridine rings | 0.0000 | FC1=CNNc2ccccc21 +number of 1,5-napththridine rings | 0.0000 | FC1=CNNc2ccccc21 +1,6-napthyridine rings count | 0.0000 | FC1=CNNc2ccccc21 +2h-1,3-benzoxazine rings count | 0.0000 | FC1=CNNc2ccccc21 +2h-1,4-benzoxazine rings count | 0.0000 | FC1=CNNc2ccccc21 +1h-2,3-benzoxazine rings count | 0.0000 | FC1=CNNc2ccccc21 +number of 4h-3,1-benzoxazine rings | 0.0000 | FC1=CNNc2ccccc21 +number of 2h-1,2-benzoxazine rings | 0.0000 | FC1=CNNc2ccccc21 +number of 4h-1,3-benzoxazine rings | 0.0000 | FC1=CNNc2ccccc21 +number of anthracene rings | 0.0000 | FC1=CNNc2ccccc21 +number of phenanthrene rings | 0.0000 | FC1=CNNc2ccccc21 +phenalene rings count | 0.0000 | FC1=CNNc2ccccc21 +number of fluorene rings | 0.0000 | FC1=CNNc2ccccc21 +number of carbazole rings | 0.0000 | FC1=CNNc2ccccc21 +xanthene rings count | 0.0000 | FC1=CNNc2ccccc21 +acridine rings count | 0.0000 | FC1=CNNc2ccccc21 +norpinane rings count | 0.0000 | FC1=CNNc2ccccc21 +7h-purine rings count | 0.0000 | FC1=CNNc2ccccc21 +steroid-ring-system rings count | 0.0000 | FC1=CNNc2ccccc21 +is cyclopropane ring present | 0.0000 | FC1=CNNc2ccccc21 +is spiropentane ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain cyclobutane rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain cyclopentane rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain furan rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain thiophene rin | 0.0000 | FC1=CNNc2ccccc21 +is pyrrole ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 2h-pyrrole rin | 0.0000 | FC1=CNNc2ccccc21 +is 3h-pyrrole ring present | 0.0000 | FC1=CNNc2ccccc21 +is pyrazole ring present | 0.0000 | FC1=CNNc2ccccc21 +is 2h-imidazole ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,2,3-triazole rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,2,4-triazole rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,2-dithiole rin | 0.0000 | FC1=CNNc2ccccc21 +is 1,3-dithiole ring present | 0.0000 | FC1=CNNc2ccccc21 +is 3h-1,2-oxathiole ring present | 0.0000 | FC1=CNNc2ccccc21 +is isoxazole ring present | 0.0000 | FC1=CNNc2ccccc21 +is oxazole ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain thiazole rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain isothiazole rin | 0.0000 | FC1=CNNc2ccccc21 +is 1,2,3-oxadiazole ring present | 0.0000 | FC1=CNNc2ccccc21 +is 1,2,4-oxadiazole ring present | 0.0000 | FC1=CNNc2ccccc21 +is 1,2,5-oxadiazole ring present | 0.0000 | FC1=CNNc2ccccc21 +is 1,3,4-oxadiazole ring present | 0.0000 | FC1=CNNc2ccccc21 +is 1,2,3,4-oxatriazole ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | FC1=CNNc2ccccc21 +is 3h-1,2,3-dioxazole ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | FC1=CNNc2ccccc21 +is 1,3,2-dioxazole ring present | 0.0000 | FC1=CNNc2ccccc21 +is 1,3,4-dioxazole ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | FC1=CNNc2ccccc21 +is 1,3-oxathiole ring present | 0.0000 | FC1=CNNc2ccccc21 +is benzene ring present | 1.0000 | FC1=CNNc2ccccc21 +does the molecule contain cyclohexane rin | 0.0000 | FC1=CNNc2ccccc21 +is 2h-pyran ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 4h-pyran rin | 0.0000 | FC1=CNNc2ccccc21 +is 2h-pyran-2-one ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,2-dioxin rin | 0.0000 | FC1=CNNc2ccccc21 +is 1,3-dioxin ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain pyridine rin | 0.0000 | FC1=CNNc2ccccc21 +is pyridazine ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain pyrimidine rin | 0.0000 | FC1=CNNc2ccccc21 +is pyrazine ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain piperazine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,3,5-triazine rin | 0.0000 | FC1=CNNc2ccccc21 +is 1,2,4-triazine ring present | 0.0000 | FC1=CNNc2ccccc21 +is 1,2,3-triazine ring present | 0.0000 | FC1=CNNc2ccccc21 +is 4h-1,2-oxazine ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | FC1=CNNc2ccccc21 +is 6h-1,3-oxazine ring present | 0.0000 | FC1=CNNc2ccccc21 +is 6h-1,2-oxazine ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,4-oxazine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | FC1=CNNc2ccccc21 +is 4h-1,4-oxazine ring present | 0.0000 | FC1=CNNc2ccccc21 +is 1,2,5-oxathiazine ring present | 0.0000 | FC1=CNNc2ccccc21 +is 1,2,6-oxathiazine ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | FC1=CNNc2ccccc21 +is 1,3,5-oxadiazine ring present | 0.0000 | FC1=CNNc2ccccc21 +is morpholine ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain azepine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain oxepin rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain thiepin rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain indene rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 2h-indene rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain benzofuran rin | 0.0000 | FC1=CNNc2ccccc21 +is isobenzofuran ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain benzo-b-thiophene rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain benzo-c-thiophene rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain indole rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 3h-indole rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1h-indole rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain indazole rin | 0.0000 | FC1=CNNc2ccccc21 +is benzisoxazole ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain benzoxazole rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain naphthalene rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | FC1=CNNc2ccccc21 +is octahydronaphthalene ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | FC1=CNNc2ccccc21 +is 4h-1-benzopyran-4-one ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain quinoline rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain isoquinoline rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain cinnoline rin | 0.0000 | FC1=CNNc2ccccc21 +is quinazoline ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,7-napththyridine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,5-napththridine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 1,6-napthyridine rin | 0.0000 | FC1=CNNc2ccccc21 +is 2h-1,3-benzoxazine ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | FC1=CNNc2ccccc21 +is 1h-2,3-benzoxazine ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain anthracene rin | 0.0000 | FC1=CNNc2ccccc21 +is phenanthrene ring present | 0.0000 | FC1=CNNc2ccccc21 +is phenalene ring present | 0.0000 | FC1=CNNc2ccccc21 +is fluorene ring present | 0.0000 | FC1=CNNc2ccccc21 +is carbazole ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain xanthene rin | 0.0000 | FC1=CNNc2ccccc21 +is acridine ring present | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain norpinane rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain 7h-purine rin | 0.0000 | FC1=CNNc2ccccc21 +does the molecule contain steroid-ring-system rin | 0.0000 | FC1=CNNc2ccccc21 +number of single bonds | 25.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +double bonds count | 3.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of triple bonds | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +quadruple bonds count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +quintuple bonds count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +hextuple bonds count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of one and a half bonds | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of two and a half bonds | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of three and a half bonds | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +four and a half bonds count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +five and a half bonds count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +aromatic bonds count | 12.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of ionic bonds | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +total number of hydrogen bonds | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +total number of three-center bonds | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of dative one-electron bonds | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of dative two-electron bonds | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +total number of zero-order bonds | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of bonds | 40.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +total number of rotable bonds | 8.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +total number of valence electrons | 118.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +molecular mass | 0.0886 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +percent of carbon atoms | 0.4615 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +hydrogen atoms ratio | 0.4103 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +ratio of nitrogen atoms | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +percent of oxygen atoms | 0.1282 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +total number of carbon atoms | 18.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +total number of hydrogen atoms | 16.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +nitrogen atoms count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +total number of oxygen atoms | 5.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +atoms count | 39.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +total number of hydrogen bond acceptors | 5.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +total number of hydrogen bond donors | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +first PMI | 0.0031 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +2nd principal moments ratio | 0.0082 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +2nd principal moments ratio (PMI) | 0.0084 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +the deviation of a surface or object from a perfect sphere | 0.7696 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +eccentricity of a molecule | 0.9965 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +first normalized principal moments ratio | 0.0841 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +2nd normalized principal moments ratio | 0.9630 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +radius of gyration of a molecule | 4.7344 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +spherocity index of a molecule | 0.0923 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of unique environments for carbon | 16.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +unique canonical hydrogen rankings | 10.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of unique environments for nitrogen | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +unique canonical oxygen rankings | 5.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +unique canonical phosphorus rankings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of unique environments for sulfur | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +unique canonical fluorine rankings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of unique environments for chlorine | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +unique canonical bromine rankings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +unique canonical iodine rankings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of carboxyl groups | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of CO groups | 2.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +ether group count | 3.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +alkanol group count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of HSR groups | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +halogen group count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +amine group count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +amide group count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of ketone groups | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain carboxyl group | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain carbonyl group | 1.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain ether group | 1.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is alkanol group present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is thiol group present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain halogen group | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain amine group | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is amide group present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is ketone group present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of cyclopropane rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of spiropentane rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +cyclobutane rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of cyclopentane rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of furan rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of thiophene rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +pyrrole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +2h-pyrrole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +3h-pyrrole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +pyrazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +2h-imidazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,2,3-triazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2,4-triazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2-dithiole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,3-dithiole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of isoxazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of oxazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +thiazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +isothiazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,2,3-oxadiazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,2,5-oxadiazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,3,2-dioxazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,3,4-dioxazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,3-oxathiole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of benzene rings | 2.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +cyclohexane rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +2h-pyran rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 4h-pyran rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +2h-pyran-2-one rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 4h-pyran-4-one rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2-dioxin rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,3-dioxin rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of pyridine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of pyridazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +pyrimidine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of pyrazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of piperazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,3,5-triazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2,4-triazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,2,3-triazine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +4h-1,2-oxazine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +6h-1,3-oxazine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,4-oxazine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +2h-1,2-oxazine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,3,5-oxadiazine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of morpholine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +azepine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of oxepin rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +thiepin rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +4h-1,2-diazepine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +indene rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +2h-indene rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of benzofuran rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +isobenzofuran rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +benzo-b-thiophene rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of benzo-c-thiophene rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +indole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 3h-indole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1h-indole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +indazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +benzisoxazole rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of benzoxazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +naphthalene rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +octahydronaphthalene rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 2h-1-benzopyran rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of quinoline rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of isoquinoline rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +cinnoline rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of quinazoline rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,8-napthyhridine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,7-napththyridine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1,5-napththridine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +1,6-napthyridine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of anthracene rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +phenanthrene rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +phenalene rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of fluorene rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of carbazole rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of xanthene rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +acridine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of norpinane rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +7h-purine rings count | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of steroid-ring-system rings | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is cyclopropane ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain spiropentane rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is cyclobutane ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain cyclopentane rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain furan rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is thiophene ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain pyrrole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 3h-pyrrole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is pyrazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 2h-imidazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,2,4-triazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,3-dithiole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is isoxazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is oxazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is thiazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain isothiazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,3-oxathiole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain benzene rin | 1.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is cyclohexane ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 2h-pyran-2-one ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,3-dioxin ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain pyridine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is pyridazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain pyrimidine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain pyrazine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain piperazine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,3,5-triazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,2,4-triazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,2,3-triazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,4-oxazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain morpholine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain azepine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain oxepin rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain thiepin rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is indene ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 2h-indene ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is benzofuran ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is benzo-b-thiophene ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain indole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 3h-indole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1h-indole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain indazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is benzoxazole ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is naphthalene ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is octahydronaphthalene ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 2h-1-benzopyran ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain quinoline rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is isoquinoline ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain cinnoline rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is quinazoline ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1,5-napththridine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is anthracene ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain phenanthrene rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is phenalene ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is fluorene ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain carbazole rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is xanthene ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +is acridine ring present | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain norpinane rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain 7h-purine rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1 +number of single bonds | 40.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +double bonds count | 4.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +triple bonds count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of quadruple bonds | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +quintuple bonds count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +hextuple bonds count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +one and a half bonds count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of two and a half bonds | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +three and a half bonds count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +four and a half bonds count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of five and a half bonds | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +total number of aromatic bonds | 12.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of ionic bonds | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of hydrogen bonds | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +three-center bonds count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +total number of dative one-electron bonds | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +dative two-electron bonds count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +total number of zero-order bonds | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +total number of bonds | 56.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of rotable bonds | 6.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of valence electrons | 154.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +mass of a molecule | 0.1155 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +carbon atoms ratio | 0.4340 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +hydrogen atoms ratio | 0.4340 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +ratio of nitrogen atoms | 0.0566 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +ratio of oxygen atoms | 0.0755 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of carbon atoms | 23.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of hydrogen atoms | 23.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of nitrogen atoms | 3.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +oxygen atoms count | 4.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +atoms count | 53.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +total number of hydrogen bond acceptors | 6.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of hydrogen bond donors | 4.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +first PMI | 0.0072 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +second PMI | 0.0141 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +third PMI | 0.0154 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.6833 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +eccentricity | 0.9942 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1st normalized principal moments ratio | 0.1077 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +second normalized principal moments ratio | 0.9122 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +root-mean-square distance of the atoms from its center of mass | 5.5767 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +spherocity index of a molecule | 0.0583 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of unique environments for carbon | 21.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +unique canonical hydrogen rankings | 16.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of unique environments for nitrogen | 3.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of unique environments for oxygen | 4.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +unique canonical phosphorus rankings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of unique environments for sulfur | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +unique canonical fluorine rankings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of unique environments for chlorine | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +unique canonical bromine rankings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +unique canonical iodine rankings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +carboxyl group count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of CO groups | 2.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of ether groups | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +alkanol group count | 2.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of HSR groups | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +halogen group count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +amine group count | 1.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +amide group count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +ketone group count | 1.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is carboxyl group present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain carbonyl group | 1.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain ether group | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is alkanol group present | 1.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is thiol group present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is halogen group present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is amine group present | 1.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is amide group present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is ketone group present | 1.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +cyclopropane rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +spiropentane rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of cyclobutane rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of cyclopentane rings | 1.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +furan rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +thiophene rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +pyrrole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 2h-pyrrole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +3h-pyrrole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of pyrazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 2h-imidazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1,2,3-triazole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,2,4-triazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1,2-dithiole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1,3-dithiole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of isoxazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +oxazole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +thiazole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +isothiazole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,3,4-dioxazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1,3-oxathiole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of benzene rings | 2.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of cyclohexane rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +2h-pyran rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 4h-pyran rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +4h-pyran-4-one rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1,2-dioxin rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1,3-dioxin rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of pyridine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +pyridazine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of pyrimidine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +pyrazine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +piperazine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,3,5-triazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1,2,4-triazine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,2,3-triazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +2h-1,3-oxazine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +6h-1,2-oxazine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1,4-oxazine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +2h-1,2-oxazine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of morpholine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +azepine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +oxepin rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of thiepin rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +4h-1,2-diazepine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of indene rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 2h-indene rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +benzofuran rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +isobenzofuran rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +benzo-b-thiophene rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of benzo-c-thiophene rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +indole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +3h-indole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1h-indole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of indazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +benzisoxazole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of benzoxazole rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +2,1-benzisoxazole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of naphthalene rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +octahydronaphthalene rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +2h-1-benzopyran rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of quinoline rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of isoquinoline rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +cinnoline rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of quinazoline rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,7-napththyridine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,5-napththridine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1,6-napthyridine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of anthracene rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of phenanthrene rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +phenalene rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +fluorene rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +carbazole rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +xanthene rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +acridine rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +norpinane rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +number of 7h-purine rings | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +steroid-ring-system rings count | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is cyclopropane ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is spiropentane ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain cyclopentane rin | 1.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain furan rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain thiophene rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain pyrrole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 2h-pyrrole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 3h-pyrrole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain pyrazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,2,4-triazole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,2-dithiole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain isoxazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain oxazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain thiazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is isothiazole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain benzene rin | 1.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 4h-pyran ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,2-dioxin ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,3-dioxin ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is pyridine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is pyridazine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain pyrimidine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is pyrazine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain piperazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,4-oxazine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain morpholine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is azepine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain oxepin rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is thiepin ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is indene ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is benzofuran ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is isobenzofuran ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is benzo-c-thiophene ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain indole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 3h-indole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is indazole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is benzisoxazole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is benzoxazole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is naphthalene ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is octahydronaphthalene ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 2h-1-benzopyran ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is quinoline ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is isoquinoline ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is cinnoline ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is quinazoline ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,7-napththyridine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,5-napththridine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1,6-napthyridine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is anthracene ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is phenalene ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is fluorene ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain carbazole rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is xanthene ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is acridine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain norpinane rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +is 7h-purine ring present | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1 +total number of single bonds | 23.0000 | CCC1(c2ccccc2)CCNC1=O +total number of double bonds | 1.0000 | CCC1(c2ccccc2)CCNC1=O +number of triple bonds | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of quadruple bonds | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of quintuple bonds | 0.0000 | CCC1(c2ccccc2)CCNC1=O +hextuple bonds count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +total number of one and a half bonds | 0.0000 | CCC1(c2ccccc2)CCNC1=O +two and a half bonds count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of three and a half bonds | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of four and a half bonds | 0.0000 | CCC1(c2ccccc2)CCNC1=O +five and a half bonds count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +total number of aromatic bonds | 6.0000 | CCC1(c2ccccc2)CCNC1=O +total number of ionic bonds | 0.0000 | CCC1(c2ccccc2)CCNC1=O +hydrogen bonds count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +total number of three-center bonds | 0.0000 | CCC1(c2ccccc2)CCNC1=O +dative one-electron bonds count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of dative two-electron bonds | 0.0000 | CCC1(c2ccccc2)CCNC1=O +total number of zero-order bonds | 0.0000 | CCC1(c2ccccc2)CCNC1=O +bonds count | 30.0000 | CCC1(c2ccccc2)CCNC1=O +rotable bonds count | 3.0000 | CCC1(c2ccccc2)CCNC1=O +total number of valence electrons | 74.0000 | CCC1(c2ccccc2)CCNC1=O +mass of a molecule | 0.0530 | CCC1(c2ccccc2)CCNC1=O +ratio of carbon atoms | 0.4138 | CCC1(c2ccccc2)CCNC1=O +percent of hydrogen atoms | 0.5172 | CCC1(c2ccccc2)CCNC1=O +nitrogen atoms ratio | 0.0345 | CCC1(c2ccccc2)CCNC1=O +oxygen atoms ratio | 0.0345 | CCC1(c2ccccc2)CCNC1=O +number of carbon atoms | 12.0000 | CCC1(c2ccccc2)CCNC1=O +total number of hydrogen atoms | 15.0000 | CCC1(c2ccccc2)CCNC1=O +nitrogen atoms count | 1.0000 | CCC1(c2ccccc2)CCNC1=O +number of oxygen atoms | 1.0000 | CCC1(c2ccccc2)CCNC1=O +atoms count | 29.0000 | CCC1(c2ccccc2)CCNC1=O +number of hydrogen bond acceptors | 1.0000 | CCC1(c2ccccc2)CCNC1=O +number of hydrogen bond donors | 1.0000 | CCC1(c2ccccc2)CCNC1=O +1st principal moments ratio | 0.0024 | CCC1(c2ccccc2)CCNC1=O +2nd principal moments ratio | 0.0012 | CCC1(c2ccccc2)CCNC1=O +2nd principal moments ratio (PMI) | 0.0013 | CCC1(c2ccccc2)CCNC1=O +the geometric deviation of a TRISO particle from a perfect sphere | 0.2300 | CCC1(c2ccccc2)CCNC1=O +eccentricity of a molecule | 0.9012 | CCC1(c2ccccc2)CCNC1=O +first normalized principal moments ratio | 0.4333 | CCC1(c2ccccc2)CCNC1=O +second NPR | 0.9421 | CCC1(c2ccccc2)CCNC1=O +radius of gyration of a molecule | 2.5539 | CCC1(c2ccccc2)CCNC1=O +closeness to a perfect sphere | 0.5115 | CCC1(c2ccccc2)CCNC1=O +unique canonical carbon rankings | 10.0000 | CCC1(c2ccccc2)CCNC1=O +number of unique environments for hydrogen | 8.0000 | CCC1(c2ccccc2)CCNC1=O +unique canonical nitrogen rankings | 1.0000 | CCC1(c2ccccc2)CCNC1=O +unique canonical oxygen rankings | 1.0000 | CCC1(c2ccccc2)CCNC1=O +unique canonical phosphorus rankings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of unique environments for sulfur | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of unique environments for fluorine | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of unique environments for chlorine | 0.0000 | CCC1(c2ccccc2)CCNC1=O +unique canonical bromine rankings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +unique canonical iodine rankings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of CHO2 groups | 0.0000 | CCC1(c2ccccc2)CCNC1=O +carbonyl group count | 1.0000 | CCC1(c2ccccc2)CCNC1=O +number of C4H10O groups | 0.0000 | CCC1(c2ccccc2)CCNC1=O +alkanol group count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +thiol group count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +halogen group count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of amine groups | 0.0000 | CCC1(c2ccccc2)CCNC1=O +amide group count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of ketone groups | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is carboxyl group present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain carbonyl group | 1.0000 | CCC1(c2ccccc2)CCNC1=O +is ether group present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain alkanol group | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is thiol group present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is halogen group present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain amine group | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is amide group present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is ketone group present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of cyclopropane rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of spiropentane rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +cyclobutane rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +cyclopentane rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +furan rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +thiophene rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of pyrrole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 2h-pyrrole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +3h-pyrrole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of pyrazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +2h-imidazole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +1,2,3-triazole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,2,4-triazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +1,2-dithiole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,3-dithiole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 3h-1,2-oxathiole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of isoxazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +oxazole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +thiazole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +isothiazole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,2,3-oxadiazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,2,4-oxadiazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,2,5-oxadiazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,3,4-oxadiazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +1,2,3,4-oxatriazole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +1,2,3,5-oxatriazole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +3h-1,2,3-dioxazole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,2,4-dioxazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +1,3,2-dioxazole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,3,4-dioxazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +5h-1,2,5-oxathiazole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +1,3-oxathiole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of benzene rings | 1.0000 | CCC1(c2ccccc2)CCNC1=O +cyclohexane rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 2h-pyran rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 4h-pyran rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 2h-pyran-2-one rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 4h-pyran-4-one rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,2-dioxin rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,3-dioxin rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of pyridine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +pyridazine rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +pyrimidine rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of pyrazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of piperazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,3,5-triazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,2,4-triazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,2,3-triazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 4h-1,2-oxazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 2h-1,3-oxazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +6h-1,3-oxazine rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +6h-1,2-oxazine rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,4-oxazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 2h-1,2-oxazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 4h-1,4-oxazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +1,2,5-oxathiazine rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,2,6-oxathiazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +1,2,4-oxadiazine rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,3,5-oxadiazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of morpholine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of azepine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +oxepin rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of thiepin rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 4h-1,2-diazepine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +indene rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +2h-indene rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of benzofuran rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +isobenzofuran rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +benzo-b-thiophene rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of benzo-c-thiophene rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of indole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +3h-indole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +1h-indole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of cyclopenta-b-pyridine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +indazole rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of benzisoxazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of benzoxazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 2,1-benzisoxazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +naphthalene rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +octahydronaphthalene rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 2h-1-benzopyran rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1h-2-benzopyran-1-one rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +3h-2-benzopyran-1-one rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +quinoline rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +isoquinoline rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +cinnoline rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of quinazoline rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,8-napthyhridine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,7-napththyridine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +1,5-napththridine rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1,6-napthyridine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 2h-1,3-benzoxazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 2h-1,4-benzoxazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 1h-2,3-benzoxazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +4h-3,1-benzoxazine rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 2h-1,2-benzoxazine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +4h-1,3-benzoxazine rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +anthracene rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of phenanthrene rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of phenalene rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +fluorene rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of carbazole rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +xanthene rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of acridine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +norpinane rings count | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of 7h-purine rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +number of steroid-ring-system rings | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is cyclopropane ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain spiropentane rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain cyclobutane rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is cyclopentane ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is furan ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is thiophene ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is pyrrole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 2h-pyrrole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 3h-pyrrole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain pyrazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 2h-imidazole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,2,4-triazole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,2-dithiole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,3-dithiole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 3h-1,2-oxathiole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain isoxazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is oxazole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain thiazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is isothiazole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,2,3-oxadiazole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,2,4-oxadiazole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,3,2-dioxazole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,3,4-dioxazole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,3-oxathiole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain benzene rin | 1.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain cyclohexane rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 2h-pyran rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 4h-pyran rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,2-dioxin rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,3-dioxin ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is pyridine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain pyridazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain pyrimidine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is pyrazine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain piperazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,2,3-triazine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 4h-1,2-oxazine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 6h-1,3-oxazine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,4-oxazine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 4h-1,4-oxazine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,2,6-oxathiazine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,3,5-oxadiazine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain morpholine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain azepine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain oxepin rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is thiepin ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain indene rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 2h-indene rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain benzofuran rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is isobenzofuran ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain benzo-c-thiophene rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is indole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 3h-indole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1h-indole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain indazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is benzisoxazole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain benzoxazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 2,1-benzisoxazole ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain naphthalene rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain octahydronaphthalene rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is quinoline ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is isoquinoline ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is cinnoline ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is quinazoline ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,8-napthyhridine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,7-napththyridine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 1,5-napththridine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1,6-napthyridine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 2h-1,3-benzoxazine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 1h-2,3-benzoxazine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 2h-1,2-benzoxazine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain anthracene rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain phenanthrene rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is phenalene ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is fluorene ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain carbazole rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +does the molecule contain xanthene rin | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is acridine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is norpinane ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is 7h-purine ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +is steroid-ring-system ring present | 0.0000 | CCC1(c2ccccc2)CCNC1=O +total number of single bonds | 20.0000 | CC1C(O)C2(O)COC12 +number of double bonds | 0.0000 | CC1C(O)C2(O)COC12 +total number of triple bonds | 0.0000 | CC1C(O)C2(O)COC12 +number of quadruple bonds | 0.0000 | CC1C(O)C2(O)COC12 +number of quintuple bonds | 0.0000 | CC1C(O)C2(O)COC12 +number of hextuple bonds | 0.0000 | CC1C(O)C2(O)COC12 +total number of one and a half bonds | 0.0000 | CC1C(O)C2(O)COC12 +total number of two and a half bonds | 0.0000 | CC1C(O)C2(O)COC12 +total number of three and a half bonds | 0.0000 | CC1C(O)C2(O)COC12 +total number of four and a half bonds | 0.0000 | CC1C(O)C2(O)COC12 +total number of five and a half bonds | 0.0000 | CC1C(O)C2(O)COC12 +total number of aromatic bonds | 0.0000 | CC1C(O)C2(O)COC12 +total number of ionic bonds | 0.0000 | CC1C(O)C2(O)COC12 +number of hydrogen bonds | 0.0000 | CC1C(O)C2(O)COC12 +three-center bonds count | 0.0000 | CC1C(O)C2(O)COC12 +number of dative one-electron bonds | 0.0000 | CC1C(O)C2(O)COC12 +number of dative two-electron bonds | 0.0000 | CC1C(O)C2(O)COC12 +zero-order bonds count | 0.0000 | CC1C(O)C2(O)COC12 +total number of bonds | 20.0000 | CC1C(O)C2(O)COC12 +rotable bonds count | 3.0000 | CC1C(O)C2(O)COC12 +total number of valence electrons | 52.0000 | CC1C(O)C2(O)COC12 +molecular mass | 0.0359 | CC1C(O)C2(O)COC12 +carbon atoms ratio | 0.3158 | CC1C(O)C2(O)COC12 +hydrogen atoms ratio | 0.5263 | CC1C(O)C2(O)COC12 +nitrogen atoms ratio | 0.0000 | CC1C(O)C2(O)COC12 +oxygen atoms ratio | 0.1579 | CC1C(O)C2(O)COC12 +carbon atoms count | 6.0000 | CC1C(O)C2(O)COC12 +total number of hydrogen atoms | 10.0000 | CC1C(O)C2(O)COC12 +number of nitrogen atoms | 0.0000 | CC1C(O)C2(O)COC12 +number of oxygen atoms | 3.0000 | CC1C(O)C2(O)COC12 +total number of atoms | 19.0000 | CC1C(O)C2(O)COC12 +total number of hydrogen bond acceptors | 3.0000 | CC1C(O)C2(O)COC12 +total number of hydrogen bond donors | 2.0000 | CC1C(O)C2(O)COC12 +first principal moments ratio | 0.0013 | CC1C(O)C2(O)COC12 +second principal moments ratio (PMI) | 0.0004 | CC1C(O)C2(O)COC12 +2nd principal moments ratio (PMI) | 0.0005 | CC1C(O)C2(O)COC12 +asphericity of a molecule | 0.1229 | CC1C(O)C2(O)COC12 +eccentricity of a molecule | 0.7444 | CC1C(O)C2(O)COC12 +1st normalized principal moments ratio | 0.6677 | CC1C(O)C2(O)COC12 +2nd normalized principal moments ratio | 0.8531 | CC1C(O)C2(O)COC12 +root-mean-square distance of the atoms from its center of mass | 1.9140 | CC1C(O)C2(O)COC12 +spherocity index of a molecule | 0.6051 | CC1C(O)C2(O)COC12 +unique canonical carbon rankings | 6.0000 | CC1C(O)C2(O)COC12 +number of unique environments for hydrogen | 7.0000 | CC1C(O)C2(O)COC12 +number of unique environments for nitrogen | 0.0000 | CC1C(O)C2(O)COC12 +unique canonical oxygen rankings | 3.0000 | CC1C(O)C2(O)COC12 +number of unique environments for phosphorus | 0.0000 | CC1C(O)C2(O)COC12 +number of unique environments for sulfur | 0.0000 | CC1C(O)C2(O)COC12 +unique canonical fluorine rankings | 0.0000 | CC1C(O)C2(O)COC12 +unique canonical chlorine rankings | 0.0000 | CC1C(O)C2(O)COC12 +unique canonical bromine rankings | 0.0000 | CC1C(O)C2(O)COC12 +unique canonical iodine rankings | 0.0000 | CC1C(O)C2(O)COC12 +number of carboxyl groups | 0.0000 | CC1C(O)C2(O)COC12 +carbonyl group count | 0.0000 | CC1C(O)C2(O)COC12 +number of C4H10O groups | 1.0000 | CC1C(O)C2(O)COC12 +number of alkanol groups | 2.0000 | CC1C(O)C2(O)COC12 +number of HSR groups | 0.0000 | CC1C(O)C2(O)COC12 +number of halogen groups | 0.0000 | CC1C(O)C2(O)COC12 +amine group count | 0.0000 | CC1C(O)C2(O)COC12 +number of amide groups | 0.0000 | CC1C(O)C2(O)COC12 +number of ketone groups | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain carboxyl group | 0.0000 | CC1C(O)C2(O)COC12 +is carbonyl group present | 0.0000 | CC1C(O)C2(O)COC12 +is ether group present | 1.0000 | CC1C(O)C2(O)COC12 +does the molecule contain alkanol group | 1.0000 | CC1C(O)C2(O)COC12 +does the molecule contain thiol group | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain halogen group | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain amine group | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain amide group | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain ketone group | 0.0000 | CC1C(O)C2(O)COC12 +number of cyclopropane rings | 0.0000 | CC1C(O)C2(O)COC12 +spiropentane rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of cyclobutane rings | 1.0000 | CC1C(O)C2(O)COC12 +number of cyclopentane rings | 0.0000 | CC1C(O)C2(O)COC12 +number of furan rings | 0.0000 | CC1C(O)C2(O)COC12 +number of thiophene rings | 0.0000 | CC1C(O)C2(O)COC12 +pyrrole rings count | 0.0000 | CC1C(O)C2(O)COC12 +2h-pyrrole rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 3h-pyrrole rings | 0.0000 | CC1C(O)C2(O)COC12 +number of pyrazole rings | 0.0000 | CC1C(O)C2(O)COC12 +2h-imidazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,2,3-triazole rings | 0.0000 | CC1C(O)C2(O)COC12 +1,2,4-triazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +1,2-dithiole rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,3-dithiole rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 3h-1,2-oxathiole rings | 0.0000 | CC1C(O)C2(O)COC12 +isoxazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of oxazole rings | 0.0000 | CC1C(O)C2(O)COC12 +number of thiazole rings | 0.0000 | CC1C(O)C2(O)COC12 +isothiazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +1,2,3-oxadiazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +1,2,4-oxadiazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,2,5-oxadiazole rings | 0.0000 | CC1C(O)C2(O)COC12 +1,3,4-oxadiazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +1,2,3,4-oxatriazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC1C(O)C2(O)COC12 +1,2,4-dioxazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +1,3,2-dioxazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,3,4-dioxazole rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,3-oxathiole rings | 0.0000 | CC1C(O)C2(O)COC12 +benzene rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of cyclohexane rings | 0.0000 | CC1C(O)C2(O)COC12 +2h-pyran rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 4h-pyran rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 2h-pyran-2-one rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 4h-pyran-4-one rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,2-dioxin rings | 0.0000 | CC1C(O)C2(O)COC12 +1,3-dioxin rings count | 0.0000 | CC1C(O)C2(O)COC12 +pyridine rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of pyridazine rings | 0.0000 | CC1C(O)C2(O)COC12 +number of pyrimidine rings | 0.0000 | CC1C(O)C2(O)COC12 +pyrazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +piperazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,3,5-triazine rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,2,4-triazine rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,2,3-triazine rings | 0.0000 | CC1C(O)C2(O)COC12 +4h-1,2-oxazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 2h-1,3-oxazine rings | 0.0000 | CC1C(O)C2(O)COC12 +6h-1,3-oxazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +6h-1,2-oxazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +1,4-oxazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +2h-1,2-oxazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 4h-1,4-oxazine rings | 0.0000 | CC1C(O)C2(O)COC12 +1,2,5-oxathiazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,2,6-oxathiazine rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,2,4-oxadiazine rings | 0.0000 | CC1C(O)C2(O)COC12 +1,3,5-oxadiazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +morpholine rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of azepine rings | 0.0000 | CC1C(O)C2(O)COC12 +number of oxepin rings | 0.0000 | CC1C(O)C2(O)COC12 +thiepin rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 4h-1,2-diazepine rings | 0.0000 | CC1C(O)C2(O)COC12 +indene rings count | 0.0000 | CC1C(O)C2(O)COC12 +2h-indene rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of benzofuran rings | 0.0000 | CC1C(O)C2(O)COC12 +isobenzofuran rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of benzo-b-thiophene rings | 0.0000 | CC1C(O)C2(O)COC12 +number of benzo-c-thiophene rings | 0.0000 | CC1C(O)C2(O)COC12 +indole rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 3h-indole rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 1h-indole rings | 0.0000 | CC1C(O)C2(O)COC12 +number of cyclopenta-b-pyridine rings | 0.0000 | CC1C(O)C2(O)COC12 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC1C(O)C2(O)COC12 +indazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +benzisoxazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of benzoxazole rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 2,1-benzisoxazole rings | 0.0000 | CC1C(O)C2(O)COC12 +naphthalene rings count | 0.0000 | CC1C(O)C2(O)COC12 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC1C(O)C2(O)COC12 +octahydronaphthalene rings count | 0.0000 | CC1C(O)C2(O)COC12 +2h-1-benzopyran rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC1C(O)C2(O)COC12 +4h-1-benzopyran-4-one rings count | 0.0000 | CC1C(O)C2(O)COC12 +1h-2-benzopyran-1-one rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC1C(O)C2(O)COC12 +number of quinoline rings | 0.0000 | CC1C(O)C2(O)COC12 +isoquinoline rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of cinnoline rings | 0.0000 | CC1C(O)C2(O)COC12 +number of quinazoline rings | 0.0000 | CC1C(O)C2(O)COC12 +1,8-napthyhridine rings count | 0.0000 | CC1C(O)C2(O)COC12 +1,7-napththyridine rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 1,5-napththridine rings | 0.0000 | CC1C(O)C2(O)COC12 +1,6-napthyridine rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC1C(O)C2(O)COC12 +1h-2,3-benzoxazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +4h-3,1-benzoxazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +2h-1,2-benzoxazine rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC1C(O)C2(O)COC12 +number of anthracene rings | 0.0000 | CC1C(O)C2(O)COC12 +number of phenanthrene rings | 0.0000 | CC1C(O)C2(O)COC12 +number of phenalene rings | 0.0000 | CC1C(O)C2(O)COC12 +number of fluorene rings | 0.0000 | CC1C(O)C2(O)COC12 +carbazole rings count | 0.0000 | CC1C(O)C2(O)COC12 +number of xanthene rings | 0.0000 | CC1C(O)C2(O)COC12 +number of acridine rings | 0.0000 | CC1C(O)C2(O)COC12 +number of norpinane rings | 0.0000 | CC1C(O)C2(O)COC12 +number of 7h-purine rings | 0.0000 | CC1C(O)C2(O)COC12 +number of steroid-ring-system rings | 0.0000 | CC1C(O)C2(O)COC12 +is cyclopropane ring present | 0.0000 | CC1C(O)C2(O)COC12 +is spiropentane ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain cyclobutane rin | 1.0000 | CC1C(O)C2(O)COC12 +is cyclopentane ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain furan rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain thiophene rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain pyrrole rin | 0.0000 | CC1C(O)C2(O)COC12 +is 2h-pyrrole ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC1C(O)C2(O)COC12 +is pyrazole ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 2h-imidazole rin | 0.0000 | CC1C(O)C2(O)COC12 +is 1,2,3-triazole ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 1,2,4-triazole ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 1,2-dithiole ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 1,3-dithiole ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 3h-1,2-oxathiole ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain isoxazole rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain oxazole rin | 0.0000 | CC1C(O)C2(O)COC12 +is thiazole ring present | 0.0000 | CC1C(O)C2(O)COC12 +is isothiazole ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 1,2,3-oxadiazole ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC1C(O)C2(O)COC12 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC1C(O)C2(O)COC12 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 1,3-oxathiole ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain benzene rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain cyclohexane rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 2h-pyran rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 4h-pyran rin | 0.0000 | CC1C(O)C2(O)COC12 +is 2h-pyran-2-one ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 4h-pyran-4-one ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 1,2-dioxin ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain pyridine rin | 0.0000 | CC1C(O)C2(O)COC12 +is pyridazine ring present | 0.0000 | CC1C(O)C2(O)COC12 +is pyrimidine ring present | 0.0000 | CC1C(O)C2(O)COC12 +is pyrazine ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain piperazine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC1C(O)C2(O)COC12 +is 4h-1,2-oxazine ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 2h-1,3-oxazine ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 6h-1,3-oxazine ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC1C(O)C2(O)COC12 +is 1,2,6-oxathiazine ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC1C(O)C2(O)COC12 +is 1,3,5-oxadiazine ring present | 0.0000 | CC1C(O)C2(O)COC12 +is morpholine ring present | 0.0000 | CC1C(O)C2(O)COC12 +is azepine ring present | 0.0000 | CC1C(O)C2(O)COC12 +is oxepin ring present | 0.0000 | CC1C(O)C2(O)COC12 +is thiepin ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain indene rin | 0.0000 | CC1C(O)C2(O)COC12 +is 2h-indene ring present | 0.0000 | CC1C(O)C2(O)COC12 +is benzofuran ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain isobenzofuran rin | 0.0000 | CC1C(O)C2(O)COC12 +is benzo-b-thiophene ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC1C(O)C2(O)COC12 +is indole ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 3h-indole ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 1h-indole ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC1C(O)C2(O)COC12 +is indazole ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain benzisoxazole rin | 0.0000 | CC1C(O)C2(O)COC12 +is benzoxazole ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC1C(O)C2(O)COC12 +is naphthalene ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC1C(O)C2(O)COC12 +is octahydronaphthalene ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC1C(O)C2(O)COC12 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain quinoline rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain isoquinoline rin | 0.0000 | CC1C(O)C2(O)COC12 +is cinnoline ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain quinazoline rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC1C(O)C2(O)COC12 +is 1,7-napththyridine ring present | 0.0000 | CC1C(O)C2(O)COC12 +is 1,5-napththridine ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC1C(O)C2(O)COC12 +is 2h-1,4-benzoxazine ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC1C(O)C2(O)COC12 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC1C(O)C2(O)COC12 +is anthracene ring present | 0.0000 | CC1C(O)C2(O)COC12 +is phenanthrene ring present | 0.0000 | CC1C(O)C2(O)COC12 +is phenalene ring present | 0.0000 | CC1C(O)C2(O)COC12 +is fluorene ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain carbazole rin | 0.0000 | CC1C(O)C2(O)COC12 +is xanthene ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain acridine rin | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain norpinane rin | 0.0000 | CC1C(O)C2(O)COC12 +is 7h-purine ring present | 0.0000 | CC1C(O)C2(O)COC12 +does the molecule contain steroid-ring-system rin | 0.0000 | CC1C(O)C2(O)COC12 +single bonds count | 25.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of double bonds | 1.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +total number of triple bonds | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +quadruple bonds count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +total number of quintuple bonds | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +hextuple bonds count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +total number of one and a half bonds | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +two and a half bonds count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of three and a half bonds | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +four and a half bonds count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of five and a half bonds | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +total number of aromatic bonds | 17.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of ionic bonds | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +total number of hydrogen bonds | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +total number of three-center bonds | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of dative one-electron bonds | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +dative two-electron bonds count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +zero-order bonds count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +bonds count | 43.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +total number of rotable bonds | 9.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of valence electrons | 130.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +mass of a molecule | 0.0978 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +ratio of carbon atoms | 0.4390 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +ratio of hydrogen atoms | 0.3902 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +ratio of nitrogen atoms | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +ratio of oxygen atoms | 0.1707 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of carbon atoms | 18.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +total number of hydrogen atoms | 16.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of nitrogen atoms | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +oxygen atoms count | 7.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +total number of atoms | 41.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +total number of hydrogen bond acceptors | 7.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of hydrogen bond donors | 2.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1st principal moments ratio | 0.0067 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +2nd principal moments ratio | 0.0054 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +third PMI | 0.0067 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +the deviation of a surface or object from a perfect sphere | 0.4862 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +eccentricity of a molecule | 0.9728 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +first normalized principal moments ratio | 0.2316 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +second NPR | 0.7985 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +radius of gyration of a molecule | 4.0130 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +spherocity index | 0.0930 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of unique environments for carbon | 16.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of unique environments for hydrogen | 8.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +unique canonical nitrogen rankings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of unique environments for oxygen | 7.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +unique canonical phosphorus rankings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +unique canonical sulfur rankings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of unique environments for fluorine | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +unique canonical chlorine rankings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of unique environments for bromine | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +unique canonical iodine rankings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +carboxyl group count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of carbonyl groups | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +ether group count | 3.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +alkanol group count | 2.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of thiol groups | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of halogen groups | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of amine groups | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of amide groups | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of ketone groups | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain carboxyl group | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is carbonyl group present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain ether group | 1.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is alkanol group present | 1.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is thiol group present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain halogen group | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain amine group | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain amide group | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain ketone group | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +cyclopropane rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of spiropentane rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +cyclobutane rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of cyclopentane rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of furan rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of thiophene rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of pyrrole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +2h-pyrrole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +3h-pyrrole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +pyrazole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 2h-imidazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,2,3-triazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,2,4-triazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,2-dithiole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,3-dithiole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +isoxazole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of oxazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of thiazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of isothiazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,2,3-oxadiazole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,2,4-dioxazole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,3,4-dioxazole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,3-oxathiole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of benzene rings | 2.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of cyclohexane rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +2h-pyran rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +4h-pyran rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 2h-pyran-2-one rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +4h-pyran-4-one rings count | 1.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,2-dioxin rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,3-dioxin rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of pyridine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +pyridazine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of pyrimidine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +pyrazine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of piperazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,3,5-triazine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,2,4-triazine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,2,3-triazine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +4h-1,2-oxazine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,4-oxazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +2h-1,2-oxazine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +4h-1,4-oxazine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,2,6-oxathiazine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,2,4-oxadiazine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of morpholine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of azepine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +oxepin rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of thiepin rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +indene rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +2h-indene rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of benzofuran rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +isobenzofuran rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +benzo-b-thiophene rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +benzo-c-thiophene rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of indole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 3h-indole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1h-indole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of indazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of benzisoxazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +benzoxazole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +2,1-benzisoxazole rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +naphthalene rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of octahydronaphthalene rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 2h-1-benzopyran rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 4h-1-benzopyran-4-one rings | 1.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of quinoline rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +isoquinoline rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of cinnoline rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +quinazoline rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,8-napthyhridine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1,7-napththyridine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,5-napththridine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +1,6-napthyridine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +anthracene rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +phenanthrene rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +phenalene rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +fluorene rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of carbazole rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +xanthene rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of acridine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +norpinane rings count | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of 7h-purine rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +number of steroid-ring-system rings | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain cyclopropane rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain spiropentane rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain cyclobutane rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain cyclopentane rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is furan ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain thiophene rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is pyrrole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is pyrazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,2-dithiole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,3-dithiole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is isoxazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain oxazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is thiazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is isothiazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,3-oxathiole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain benzene rin | 1.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain cyclohexane rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 4h-pyran ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 2h-pyran-2-one ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 4h-pyran-4-one ring present | 1.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,3-dioxin ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain pyridine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is pyridazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain pyrimidine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain pyrazine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is piperazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,3,5-triazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,2,4-triazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,2,3-triazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1,4-oxazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is morpholine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain azepine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain oxepin rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is thiepin ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain indene rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 2h-indene rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain benzofuran rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is isobenzofuran ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is benzo-b-thiophene ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is benzo-c-thiophene ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is indole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 3h-indole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1h-indole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain indazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is benzoxazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain naphthalene rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 4h-1-benzopyran-4-one ring present | 1.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is quinoline ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is isoquinoline ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is cinnoline ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is quinazoline ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is anthracene ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain phenanthrene rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is phenalene ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is fluorene ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain carbazole rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain xanthene rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +is acridine ring present | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain norpinane rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain 7h-purine rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1 +total number of single bonds | 21.0000 | CC12COC1CC21CO1 +number of double bonds | 0.0000 | CC12COC1CC21CO1 +triple bonds count | 0.0000 | CC12COC1CC21CO1 +total number of quadruple bonds | 0.0000 | CC12COC1CC21CO1 +total number of quintuple bonds | 0.0000 | CC12COC1CC21CO1 +number of hextuple bonds | 0.0000 | CC12COC1CC21CO1 +one and a half bonds count | 0.0000 | CC12COC1CC21CO1 +number of two and a half bonds | 0.0000 | CC12COC1CC21CO1 +total number of three and a half bonds | 0.0000 | CC12COC1CC21CO1 +four and a half bonds count | 0.0000 | CC12COC1CC21CO1 +five and a half bonds count | 0.0000 | CC12COC1CC21CO1 +total number of aromatic bonds | 0.0000 | CC12COC1CC21CO1 +total number of ionic bonds | 0.0000 | CC12COC1CC21CO1 +number of hydrogen bonds | 0.0000 | CC12COC1CC21CO1 +three-center bonds count | 0.0000 | CC12COC1CC21CO1 +total number of dative one-electron bonds | 0.0000 | CC12COC1CC21CO1 +total number of dative two-electron bonds | 0.0000 | CC12COC1CC21CO1 +total number of zero-order bonds | 0.0000 | CC12COC1CC21CO1 +number of bonds | 21.0000 | CC12COC1CC21CO1 +total number of rotable bonds | 1.0000 | CC12COC1CC21CO1 +number of valence electrons | 50.0000 | CC12COC1CC21CO1 +molecular mass | 0.0347 | CC12COC1CC21CO1 +carbon atoms ratio | 0.3684 | CC12COC1CC21CO1 +percent of hydrogen atoms | 0.5263 | CC12COC1CC21CO1 +percent of nitrogen atoms | 0.0000 | CC12COC1CC21CO1 +oxygen atoms ratio | 0.1053 | CC12COC1CC21CO1 +total number of carbon atoms | 7.0000 | CC12COC1CC21CO1 +number of hydrogen atoms | 10.0000 | CC12COC1CC21CO1 +nitrogen atoms count | 0.0000 | CC12COC1CC21CO1 +total number of oxygen atoms | 2.0000 | CC12COC1CC21CO1 +number of atoms | 19.0000 | CC12COC1CC21CO1 +hydrogen bond acceptors count | 2.0000 | CC12COC1CC21CO1 +number of hydrogen bond donors | 0.0000 | CC12COC1CC21CO1 +first principal moments ratio | 0.0010 | CC12COC1CC21CO1 +second PMI | 0.0004 | CC12COC1CC21CO1 +third principal moments ratio | 0.0005 | CC12COC1CC21CO1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.1431 | CC12COC1CC21CO1 +eccentricity | 0.8772 | CC12COC1CC21CO1 +first NPR | 0.4801 | CC12COC1CC21CO1 +second NPR | 0.8579 | CC12COC1CC21CO1 +RMS distance of the molecule's atoms from its center of mass | 1.8626 | CC12COC1CC21CO1 +spherocity index of a molecule | 0.6806 | CC12COC1CC21CO1 +number of unique environments for carbon | 7.0000 | CC12COC1CC21CO1 +unique canonical hydrogen rankings | 5.0000 | CC12COC1CC21CO1 +unique canonical nitrogen rankings | 0.0000 | CC12COC1CC21CO1 +unique canonical oxygen rankings | 2.0000 | CC12COC1CC21CO1 +unique canonical phosphorus rankings | 0.0000 | CC12COC1CC21CO1 +number of unique environments for sulfur | 0.0000 | CC12COC1CC21CO1 +number of unique environments for fluorine | 0.0000 | CC12COC1CC21CO1 +unique canonical chlorine rankings | 0.0000 | CC12COC1CC21CO1 +number of unique environments for bromine | 0.0000 | CC12COC1CC21CO1 +unique canonical iodine rankings | 0.0000 | CC12COC1CC21CO1 +number of carboxyl groups | 0.0000 | CC12COC1CC21CO1 +carbonyl group count | 0.0000 | CC12COC1CC21CO1 +ether group count | 2.0000 | CC12COC1CC21CO1 +number of alkanol groups | 0.0000 | CC12COC1CC21CO1 +thiol group count | 0.0000 | CC12COC1CC21CO1 +halogen group count | 0.0000 | CC12COC1CC21CO1 +amine group count | 0.0000 | CC12COC1CC21CO1 +number of amide groups | 0.0000 | CC12COC1CC21CO1 +ketone group count | 0.0000 | CC12COC1CC21CO1 +does the molecule contain carboxyl group | 0.0000 | CC12COC1CC21CO1 +is carbonyl group present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain ether group | 1.0000 | CC12COC1CC21CO1 +is alkanol group present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain thiol group | 0.0000 | CC12COC1CC21CO1 +is halogen group present | 0.0000 | CC12COC1CC21CO1 +is amine group present | 0.0000 | CC12COC1CC21CO1 +is amide group present | 0.0000 | CC12COC1CC21CO1 +is ketone group present | 0.0000 | CC12COC1CC21CO1 +number of cyclopropane rings | 0.0000 | CC12COC1CC21CO1 +number of spiropentane rings | 0.0000 | CC12COC1CC21CO1 +cyclobutane rings count | 1.0000 | CC12COC1CC21CO1 +number of cyclopentane rings | 0.0000 | CC12COC1CC21CO1 +number of furan rings | 0.0000 | CC12COC1CC21CO1 +thiophene rings count | 0.0000 | CC12COC1CC21CO1 +number of pyrrole rings | 0.0000 | CC12COC1CC21CO1 +number of 2h-pyrrole rings | 0.0000 | CC12COC1CC21CO1 +3h-pyrrole rings count | 0.0000 | CC12COC1CC21CO1 +pyrazole rings count | 0.0000 | CC12COC1CC21CO1 +2h-imidazole rings count | 0.0000 | CC12COC1CC21CO1 +1,2,3-triazole rings count | 0.0000 | CC12COC1CC21CO1 +number of 1,2,4-triazole rings | 0.0000 | CC12COC1CC21CO1 +number of 1,2-dithiole rings | 0.0000 | CC12COC1CC21CO1 +1,3-dithiole rings count | 0.0000 | CC12COC1CC21CO1 +number of 3h-1,2-oxathiole rings | 0.0000 | CC12COC1CC21CO1 +isoxazole rings count | 0.0000 | CC12COC1CC21CO1 +oxazole rings count | 0.0000 | CC12COC1CC21CO1 +thiazole rings count | 0.0000 | CC12COC1CC21CO1 +isothiazole rings count | 0.0000 | CC12COC1CC21CO1 +1,2,3-oxadiazole rings count | 0.0000 | CC12COC1CC21CO1 +1,2,4-oxadiazole rings count | 0.0000 | CC12COC1CC21CO1 +1,2,5-oxadiazole rings count | 0.0000 | CC12COC1CC21CO1 +1,3,4-oxadiazole rings count | 0.0000 | CC12COC1CC21CO1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CC12COC1CC21CO1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC12COC1CC21CO1 +3h-1,2,3-dioxazole rings count | 0.0000 | CC12COC1CC21CO1 +1,2,4-dioxazole rings count | 0.0000 | CC12COC1CC21CO1 +number of 1,3,2-dioxazole rings | 0.0000 | CC12COC1CC21CO1 +1,3,4-dioxazole rings count | 0.0000 | CC12COC1CC21CO1 +5h-1,2,5-oxathiazole rings count | 0.0000 | CC12COC1CC21CO1 +number of 1,3-oxathiole rings | 0.0000 | CC12COC1CC21CO1 +number of benzene rings | 0.0000 | CC12COC1CC21CO1 +cyclohexane rings count | 0.0000 | CC12COC1CC21CO1 +number of 2h-pyran rings | 0.0000 | CC12COC1CC21CO1 +number of 4h-pyran rings | 0.0000 | CC12COC1CC21CO1 +number of 2h-pyran-2-one rings | 0.0000 | CC12COC1CC21CO1 +number of 4h-pyran-4-one rings | 0.0000 | CC12COC1CC21CO1 +1,2-dioxin rings count | 0.0000 | CC12COC1CC21CO1 +number of 1,3-dioxin rings | 0.0000 | CC12COC1CC21CO1 +pyridine rings count | 0.0000 | CC12COC1CC21CO1 +pyridazine rings count | 0.0000 | CC12COC1CC21CO1 +number of pyrimidine rings | 0.0000 | CC12COC1CC21CO1 +pyrazine rings count | 0.0000 | CC12COC1CC21CO1 +piperazine rings count | 0.0000 | CC12COC1CC21CO1 +1,3,5-triazine rings count | 0.0000 | CC12COC1CC21CO1 +number of 1,2,4-triazine rings | 0.0000 | CC12COC1CC21CO1 +number of 1,2,3-triazine rings | 0.0000 | CC12COC1CC21CO1 +number of 4h-1,2-oxazine rings | 0.0000 | CC12COC1CC21CO1 +2h-1,3-oxazine rings count | 0.0000 | CC12COC1CC21CO1 +number of 6h-1,3-oxazine rings | 0.0000 | CC12COC1CC21CO1 +number of 6h-1,2-oxazine rings | 0.0000 | CC12COC1CC21CO1 +1,4-oxazine rings count | 0.0000 | CC12COC1CC21CO1 +number of 2h-1,2-oxazine rings | 0.0000 | CC12COC1CC21CO1 +number of 4h-1,4-oxazine rings | 0.0000 | CC12COC1CC21CO1 +1,2,5-oxathiazine rings count | 0.0000 | CC12COC1CC21CO1 +1,2,6-oxathiazine rings count | 0.0000 | CC12COC1CC21CO1 +1,2,4-oxadiazine rings count | 0.0000 | CC12COC1CC21CO1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC12COC1CC21CO1 +morpholine rings count | 0.0000 | CC12COC1CC21CO1 +azepine rings count | 0.0000 | CC12COC1CC21CO1 +number of oxepin rings | 0.0000 | CC12COC1CC21CO1 +thiepin rings count | 0.0000 | CC12COC1CC21CO1 +number of 4h-1,2-diazepine rings | 0.0000 | CC12COC1CC21CO1 +number of indene rings | 0.0000 | CC12COC1CC21CO1 +number of 2h-indene rings | 0.0000 | CC12COC1CC21CO1 +benzofuran rings count | 0.0000 | CC12COC1CC21CO1 +number of isobenzofuran rings | 0.0000 | CC12COC1CC21CO1 +number of benzo-b-thiophene rings | 0.0000 | CC12COC1CC21CO1 +benzo-c-thiophene rings count | 0.0000 | CC12COC1CC21CO1 +number of indole rings | 0.0000 | CC12COC1CC21CO1 +3h-indole rings count | 0.0000 | CC12COC1CC21CO1 +1h-indole rings count | 0.0000 | CC12COC1CC21CO1 +number of cyclopenta-b-pyridine rings | 0.0000 | CC12COC1CC21CO1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CC12COC1CC21CO1 +number of indazole rings | 0.0000 | CC12COC1CC21CO1 +benzisoxazole rings count | 0.0000 | CC12COC1CC21CO1 +benzoxazole rings count | 0.0000 | CC12COC1CC21CO1 +2,1-benzisoxazole rings count | 0.0000 | CC12COC1CC21CO1 +naphthalene rings count | 0.0000 | CC12COC1CC21CO1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC12COC1CC21CO1 +number of octahydronaphthalene rings | 0.0000 | CC12COC1CC21CO1 +number of 2h-1-benzopyran rings | 0.0000 | CC12COC1CC21CO1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC12COC1CC21CO1 +4h-1-benzopyran-4-one rings count | 0.0000 | CC12COC1CC21CO1 +1h-2-benzopyran-1-one rings count | 0.0000 | CC12COC1CC21CO1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC12COC1CC21CO1 +number of quinoline rings | 0.0000 | CC12COC1CC21CO1 +number of isoquinoline rings | 0.0000 | CC12COC1CC21CO1 +number of cinnoline rings | 0.0000 | CC12COC1CC21CO1 +quinazoline rings count | 0.0000 | CC12COC1CC21CO1 +1,8-napthyhridine rings count | 0.0000 | CC12COC1CC21CO1 +1,7-napththyridine rings count | 0.0000 | CC12COC1CC21CO1 +number of 1,5-napththridine rings | 0.0000 | CC12COC1CC21CO1 +1,6-napthyridine rings count | 0.0000 | CC12COC1CC21CO1 +2h-1,3-benzoxazine rings count | 0.0000 | CC12COC1CC21CO1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CC12COC1CC21CO1 +1h-2,3-benzoxazine rings count | 0.0000 | CC12COC1CC21CO1 +4h-3,1-benzoxazine rings count | 0.0000 | CC12COC1CC21CO1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC12COC1CC21CO1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CC12COC1CC21CO1 +anthracene rings count | 0.0000 | CC12COC1CC21CO1 +phenanthrene rings count | 0.0000 | CC12COC1CC21CO1 +number of phenalene rings | 0.0000 | CC12COC1CC21CO1 +fluorene rings count | 0.0000 | CC12COC1CC21CO1 +carbazole rings count | 0.0000 | CC12COC1CC21CO1 +number of xanthene rings | 0.0000 | CC12COC1CC21CO1 +acridine rings count | 0.0000 | CC12COC1CC21CO1 +number of norpinane rings | 0.0000 | CC12COC1CC21CO1 +number of 7h-purine rings | 0.0000 | CC12COC1CC21CO1 +steroid-ring-system rings count | 0.0000 | CC12COC1CC21CO1 +does the molecule contain cyclopropane rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain spiropentane rin | 0.0000 | CC12COC1CC21CO1 +is cyclobutane ring present | 1.0000 | CC12COC1CC21CO1 +does the molecule contain cyclopentane rin | 0.0000 | CC12COC1CC21CO1 +is furan ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain thiophene rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain pyrrole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC12COC1CC21CO1 +is 3h-pyrrole ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain pyrazole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 2h-imidazole rin | 0.0000 | CC12COC1CC21CO1 +is 1,2,3-triazole ring present | 0.0000 | CC12COC1CC21CO1 +is 1,2,4-triazole ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC12COC1CC21CO1 +is isoxazole ring present | 0.0000 | CC12COC1CC21CO1 +is oxazole ring present | 0.0000 | CC12COC1CC21CO1 +is thiazole ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain isothiazole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC12COC1CC21CO1 +is 1,2,4-oxadiazole ring present | 0.0000 | CC12COC1CC21CO1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC12COC1CC21CO1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC12COC1CC21CO1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC12COC1CC21CO1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC12COC1CC21CO1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC12COC1CC21CO1 +is 1,2,4-dioxazole ring present | 0.0000 | CC12COC1CC21CO1 +is 1,3,2-dioxazole ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain benzene rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain cyclohexane rin | 0.0000 | CC12COC1CC21CO1 +is 2h-pyran ring present | 0.0000 | CC12COC1CC21CO1 +is 4h-pyran ring present | 0.0000 | CC12COC1CC21CO1 +is 2h-pyran-2-one ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC12COC1CC21CO1 +is pyridine ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain pyridazine rin | 0.0000 | CC12COC1CC21CO1 +is pyrimidine ring present | 0.0000 | CC12COC1CC21CO1 +is pyrazine ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain piperazine rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC12COC1CC21CO1 +is 1,2,4-triazine ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC12COC1CC21CO1 +is 4h-1,2-oxazine ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC12COC1CC21CO1 +is 6h-1,3-oxazine ring present | 0.0000 | CC12COC1CC21CO1 +is 6h-1,2-oxazine ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC12COC1CC21CO1 +is 2h-1,2-oxazine ring present | 0.0000 | CC12COC1CC21CO1 +is 4h-1,4-oxazine ring present | 0.0000 | CC12COC1CC21CO1 +is 1,2,5-oxathiazine ring present | 0.0000 | CC12COC1CC21CO1 +is 1,2,6-oxathiazine ring present | 0.0000 | CC12COC1CC21CO1 +is 1,2,4-oxadiazine ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain morpholine rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain azepine rin | 0.0000 | CC12COC1CC21CO1 +is oxepin ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain thiepin rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC12COC1CC21CO1 +is indene ring present | 0.0000 | CC12COC1CC21CO1 +is 2h-indene ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain benzofuran rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain isobenzofuran rin | 0.0000 | CC12COC1CC21CO1 +is benzo-b-thiophene ring present | 0.0000 | CC12COC1CC21CO1 +is benzo-c-thiophene ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain indole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 3h-indole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1h-indole rin | 0.0000 | CC12COC1CC21CO1 +is cyclopenta-b-pyridine ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC12COC1CC21CO1 +is indazole ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain benzisoxazole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain benzoxazole rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC12COC1CC21CO1 +is naphthalene ring present | 0.0000 | CC12COC1CC21CO1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC12COC1CC21CO1 +is octahydronaphthalene ring present | 0.0000 | CC12COC1CC21CO1 +is 2h-1-benzopyran ring present | 0.0000 | CC12COC1CC21CO1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC12COC1CC21CO1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC12COC1CC21CO1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC12COC1CC21CO1 +is quinoline ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain isoquinoline rin | 0.0000 | CC12COC1CC21CO1 +is cinnoline ring present | 0.0000 | CC12COC1CC21CO1 +is quinazoline ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC12COC1CC21CO1 +is 1,5-napththridine ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC12COC1CC21CO1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC12COC1CC21CO1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC12COC1CC21CO1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CC12COC1CC21CO1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CC12COC1CC21CO1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC12COC1CC21CO1 +is anthracene ring present | 0.0000 | CC12COC1CC21CO1 +is phenanthrene ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain phenalene rin | 0.0000 | CC12COC1CC21CO1 +does the molecule contain fluorene rin | 0.0000 | CC12COC1CC21CO1 +is carbazole ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain xanthene rin | 0.0000 | CC12COC1CC21CO1 +is acridine ring present | 0.0000 | CC12COC1CC21CO1 +is norpinane ring present | 0.0000 | CC12COC1CC21CO1 +is 7h-purine ring present | 0.0000 | CC12COC1CC21CO1 +does the molecule contain steroid-ring-system rin | 0.0000 | CC12COC1CC21CO1 +single bonds count | 77.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of double bonds | 2.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of triple bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of quadruple bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of quintuple bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of hextuple bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of one and a half bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +total number of two and a half bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of three and a half bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +four and a half bonds count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +five and a half bonds count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of aromatic bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +total number of ionic bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of hydrogen bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +three-center bonds count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of dative one-electron bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of dative two-electron bonds | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +zero-order bonds count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +total number of bonds | 79.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of rotable bonds | 23.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +valence electrons count | 188.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +molecular mass | 0.1300 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +carbon atoms ratio | 0.3291 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +percent of hydrogen atoms | 0.5949 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +nitrogen atoms ratio | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +oxygen atoms ratio | 0.0759 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of carbon atoms | 26.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +total number of hydrogen atoms | 47.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of nitrogen atoms | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of oxygen atoms | 6.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of atoms | 79.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of hydrogen bond acceptors | 6.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of hydrogen bond donors | 2.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1st principal moments ratio | 0.0100 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +2nd principal moments ratio | 0.0244 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +third PMI | 0.0255 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +the deviation of a surface or object from a perfect sphere | 0.8692 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +eccentricity | 0.9959 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1st normalized principal moments ratio | 0.0903 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +second normalized principal moments ratio | 0.9494 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +root-mean-square distance of the atoms from its center of mass | 6.8122 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +spherocity index of a molecule | 0.0970 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of unique environments for carbon | 26.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +unique canonical hydrogen rankings | 27.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of unique environments for nitrogen | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +unique canonical oxygen rankings | 6.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +unique canonical phosphorus rankings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of unique environments for sulfur | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of unique environments for fluorine | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +unique canonical chlorine rankings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +unique canonical bromine rankings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of unique environments for iodine | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of CHO2 groups | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of carbonyl groups | 1.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of ether groups | 2.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +alkanol group count | 2.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of thiol groups | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +halogen group count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +amine group count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +amide group count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of ketone groups | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is carboxyl group present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is carbonyl group present | 1.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain ether group | 1.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain alkanol group | 1.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain thiol group | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain halogen group | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain amine group | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain amide group | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain ketone group | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +cyclopropane rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +spiropentane rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of cyclobutane rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +cyclopentane rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of furan rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +thiophene rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of pyrrole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +2h-pyrrole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +3h-pyrrole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of pyrazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 2h-imidazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,2,3-triazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,2,4-triazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,2-dithiole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,3-dithiole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +3h-1,2-oxathiole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +isoxazole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +oxazole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of thiazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of isothiazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,2,3-oxadiazole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,2,4-oxadiazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,2,5-oxadiazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,3,4-oxadiazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,2,3,4-oxatriazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,2,3,5-oxatriazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +3h-1,2,3-dioxazole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,2,4-dioxazole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,3,2-dioxazole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,3,4-dioxazole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,3-oxathiole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of benzene rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of cyclohexane rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +2h-pyran rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +4h-pyran rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 2h-pyran-2-one rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +4h-pyran-4-one rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,2-dioxin rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,3-dioxin rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +pyridine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of pyridazine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of pyrimidine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +pyrazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +piperazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,3,5-triazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,2,4-triazine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,2,3-triazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 4h-1,2-oxazine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +2h-1,3-oxazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 6h-1,3-oxazine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 6h-1,2-oxazine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,4-oxazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +2h-1,2-oxazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 4h-1,4-oxazine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,2,5-oxathiazine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,2,6-oxathiazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,2,4-oxadiazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,3,5-oxadiazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of morpholine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +azepine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +oxepin rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of thiepin rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 4h-1,2-diazepine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +indene rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 2h-indene rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of benzofuran rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of isobenzofuran rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +benzo-b-thiophene rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of benzo-c-thiophene rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +indole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 3h-indole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1h-indole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +cyclopenta-b-pyridine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +indazole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of benzisoxazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +benzoxazole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 2,1-benzisoxazole rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +naphthalene rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +octahydronaphthalene rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +2h-1-benzopyran rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +2h-1-benzopyran-2-one rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +4h-1-benzopyran-4-one rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1h-2-benzopyran-1-one rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 3h-2-benzopyran-1-one rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +quinoline rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of isoquinoline rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +cinnoline rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +quinazoline rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,8-napthyhridine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1,7-napththyridine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,5-napththridine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 1,6-napthyridine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +2h-1,3-benzoxazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 2h-1,4-benzoxazine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +1h-2,3-benzoxazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +4h-3,1-benzoxazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +2h-1,2-benzoxazine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of 4h-1,3-benzoxazine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of anthracene rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of phenanthrene rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +phenalene rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +fluorene rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +carbazole rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +xanthene rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of acridine rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +norpinane rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +7h-purine rings count | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of steroid-ring-system rings | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is cyclopropane ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is spiropentane ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain cyclobutane rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain cyclopentane rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain furan rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain thiophene rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is pyrrole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 2h-pyrrole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 3h-pyrrole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is pyrazole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 2h-imidazole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,2,3-triazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,2,4-triazole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,2-dithiole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,3-dithiole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 3h-1,2-oxathiole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain isoxazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain oxazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is thiazole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is isothiazole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,2,4-oxadiazole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,2,3,5-oxatriazole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,2,4-dioxazole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,3,2-dioxazole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,3,4-dioxazole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,3-oxathiole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain benzene rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain cyclohexane rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 2h-pyran rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 4h-pyran ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 2h-pyran-2-one ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,2-dioxin ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,3-dioxin rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain pyridine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is pyridazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is pyrimidine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain pyrazine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain piperazine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,3,5-triazine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,2,4-triazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,2,3-triazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 4h-1,2-oxazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 6h-1,3-oxazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 6h-1,2-oxazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,4-oxazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 2h-1,2-oxazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,2,5-oxathiazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,2,4-oxadiazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain morpholine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain azepine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain oxepin rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is thiepin ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain indene rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 2h-indene ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain benzofuran rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is isobenzofuran ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain benzo-b-thiophene rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is benzo-c-thiophene ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is indole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 3h-indole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1h-indole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is cyclopenta-b-pyridine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain indazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain benzisoxazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain benzoxazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain naphthalene rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain octahydronaphthalene rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 2h-1-benzopyran ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 4h-1-benzopyran-4-one ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain quinoline rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain isoquinoline rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain cinnoline rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain quinazoline rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,7-napththyridine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 1,5-napththridine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1,6-napthyridine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 2h-1,3-benzoxazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 4h-3,1-benzoxazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is 4h-1,3-benzoxazine ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is anthracene ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is phenanthrene ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is phenalene ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain fluorene rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain carbazole rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain xanthene rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain acridine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +is norpinane ring present | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain 7h-purine rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +does the molecule contain steroid-ring-system rin | 0.0000 | C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O +number of single bonds | 18.0000 | CC1(C)OCCOC1=O +total number of double bonds | 1.0000 | CC1(C)OCCOC1=O +triple bonds count | 0.0000 | CC1(C)OCCOC1=O +quadruple bonds count | 0.0000 | CC1(C)OCCOC1=O +total number of quintuple bonds | 0.0000 | CC1(C)OCCOC1=O +total number of hextuple bonds | 0.0000 | CC1(C)OCCOC1=O +total number of one and a half bonds | 0.0000 | CC1(C)OCCOC1=O +total number of two and a half bonds | 0.0000 | CC1(C)OCCOC1=O +number of three and a half bonds | 0.0000 | CC1(C)OCCOC1=O +four and a half bonds count | 0.0000 | CC1(C)OCCOC1=O +number of five and a half bonds | 0.0000 | CC1(C)OCCOC1=O +number of aromatic bonds | 0.0000 | CC1(C)OCCOC1=O +number of ionic bonds | 0.0000 | CC1(C)OCCOC1=O +number of hydrogen bonds | 0.0000 | CC1(C)OCCOC1=O +number of three-center bonds | 0.0000 | CC1(C)OCCOC1=O +number of dative one-electron bonds | 0.0000 | CC1(C)OCCOC1=O +dative two-electron bonds count | 0.0000 | CC1(C)OCCOC1=O +total number of zero-order bonds | 0.0000 | CC1(C)OCCOC1=O +bonds count | 19.0000 | CC1(C)OCCOC1=O +rotable bonds count | 2.0000 | CC1(C)OCCOC1=O +total number of valence electrons | 52.0000 | CC1(C)OCCOC1=O +mass of a molecule | 0.0359 | CC1(C)OCCOC1=O +percent of carbon atoms | 0.3158 | CC1(C)OCCOC1=O +percent of hydrogen atoms | 0.5263 | CC1(C)OCCOC1=O +percent of nitrogen atoms | 0.0000 | CC1(C)OCCOC1=O +ratio of oxygen atoms | 0.1579 | CC1(C)OCCOC1=O +number of carbon atoms | 6.0000 | CC1(C)OCCOC1=O +number of hydrogen atoms | 10.0000 | CC1(C)OCCOC1=O +total number of nitrogen atoms | 0.0000 | CC1(C)OCCOC1=O +number of oxygen atoms | 3.0000 | CC1(C)OCCOC1=O +number of atoms | 19.0000 | CC1(C)OCCOC1=O +number of hydrogen bond acceptors | 3.0000 | CC1(C)OCCOC1=O +total number of hydrogen bond donors | 0.0000 | CC1(C)OCCOC1=O +first principal moments ratio | 0.0013 | CC1(C)OCCOC1=O +2nd principal moments ratio | 0.0003 | CC1(C)OCCOC1=O +third principal moments ratio | 0.0005 | CC1(C)OCCOC1=O +the deviation of a surface or object from a perfect sphere | 0.0965 | CC1(C)OCCOC1=O +eccentricity of a molecule | 0.8021 | CC1(C)OCCOC1=O +first NPR | 0.5972 | CC1(C)OCCOC1=O +2nd normalized principal moments ratio | 0.7136 | CC1(C)OCCOC1=O +root-mean-square distance of the atoms from its center of mass | 1.8713 | CC1(C)OCCOC1=O +spherocity index of a molecule | 0.5592 | CC1(C)OCCOC1=O +unique canonical carbon rankings | 5.0000 | CC1(C)OCCOC1=O +unique canonical hydrogen rankings | 3.0000 | CC1(C)OCCOC1=O +unique canonical nitrogen rankings | 0.0000 | CC1(C)OCCOC1=O +unique canonical oxygen rankings | 3.0000 | CC1(C)OCCOC1=O +number of unique environments for phosphorus | 0.0000 | CC1(C)OCCOC1=O +number of unique environments for sulfur | 0.0000 | CC1(C)OCCOC1=O +unique canonical fluorine rankings | 0.0000 | CC1(C)OCCOC1=O +number of unique environments for chlorine | 0.0000 | CC1(C)OCCOC1=O +number of unique environments for bromine | 0.0000 | CC1(C)OCCOC1=O +unique canonical iodine rankings | 0.0000 | CC1(C)OCCOC1=O +number of carboxyl groups | 0.0000 | CC1(C)OCCOC1=O +number of carbonyl groups | 1.0000 | CC1(C)OCCOC1=O +ether group count | 2.0000 | CC1(C)OCCOC1=O +number of alkanol groups | 0.0000 | CC1(C)OCCOC1=O +number of HSR groups | 0.0000 | CC1(C)OCCOC1=O +halogen group count | 0.0000 | CC1(C)OCCOC1=O +amine group count | 0.0000 | CC1(C)OCCOC1=O +amide group count | 0.0000 | CC1(C)OCCOC1=O +number of ketone groups | 0.0000 | CC1(C)OCCOC1=O +is carboxyl group present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain carbonyl group | 1.0000 | CC1(C)OCCOC1=O +is ether group present | 1.0000 | CC1(C)OCCOC1=O +is alkanol group present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain thiol group | 0.0000 | CC1(C)OCCOC1=O +is halogen group present | 0.0000 | CC1(C)OCCOC1=O +is amine group present | 0.0000 | CC1(C)OCCOC1=O +is amide group present | 0.0000 | CC1(C)OCCOC1=O +is ketone group present | 0.0000 | CC1(C)OCCOC1=O +number of cyclopropane rings | 0.0000 | CC1(C)OCCOC1=O +spiropentane rings count | 0.0000 | CC1(C)OCCOC1=O +number of cyclobutane rings | 0.0000 | CC1(C)OCCOC1=O +cyclopentane rings count | 0.0000 | CC1(C)OCCOC1=O +furan rings count | 0.0000 | CC1(C)OCCOC1=O +number of thiophene rings | 0.0000 | CC1(C)OCCOC1=O +pyrrole rings count | 0.0000 | CC1(C)OCCOC1=O +number of 2h-pyrrole rings | 0.0000 | CC1(C)OCCOC1=O +3h-pyrrole rings count | 0.0000 | CC1(C)OCCOC1=O +number of pyrazole rings | 0.0000 | CC1(C)OCCOC1=O +2h-imidazole rings count | 0.0000 | CC1(C)OCCOC1=O +number of 1,2,3-triazole rings | 0.0000 | CC1(C)OCCOC1=O +1,2,4-triazole rings count | 0.0000 | CC1(C)OCCOC1=O +1,2-dithiole rings count | 0.0000 | CC1(C)OCCOC1=O +number of 1,3-dithiole rings | 0.0000 | CC1(C)OCCOC1=O +number of 3h-1,2-oxathiole rings | 0.0000 | CC1(C)OCCOC1=O +number of isoxazole rings | 0.0000 | CC1(C)OCCOC1=O +number of oxazole rings | 0.0000 | CC1(C)OCCOC1=O +thiazole rings count | 0.0000 | CC1(C)OCCOC1=O +isothiazole rings count | 0.0000 | CC1(C)OCCOC1=O +1,2,3-oxadiazole rings count | 0.0000 | CC1(C)OCCOC1=O +1,2,4-oxadiazole rings count | 0.0000 | CC1(C)OCCOC1=O +number of 1,2,5-oxadiazole rings | 0.0000 | CC1(C)OCCOC1=O +number of 1,3,4-oxadiazole rings | 0.0000 | CC1(C)OCCOC1=O +1,2,3,4-oxatriazole rings count | 0.0000 | CC1(C)OCCOC1=O +1,2,3,5-oxatriazole rings count | 0.0000 | CC1(C)OCCOC1=O +3h-1,2,3-dioxazole rings count | 0.0000 | CC1(C)OCCOC1=O +number of 1,2,4-dioxazole rings | 0.0000 | CC1(C)OCCOC1=O +number of 1,3,2-dioxazole rings | 0.0000 | CC1(C)OCCOC1=O +1,3,4-dioxazole rings count | 0.0000 | CC1(C)OCCOC1=O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1(C)OCCOC1=O +1,3-oxathiole rings count | 0.0000 | CC1(C)OCCOC1=O +number of benzene rings | 0.0000 | CC1(C)OCCOC1=O +number of cyclohexane rings | 0.0000 | CC1(C)OCCOC1=O +number of 2h-pyran rings | 0.0000 | CC1(C)OCCOC1=O +number of 4h-pyran rings | 0.0000 | CC1(C)OCCOC1=O +2h-pyran-2-one rings count | 0.0000 | CC1(C)OCCOC1=O +4h-pyran-4-one rings count | 0.0000 | CC1(C)OCCOC1=O +1,2-dioxin rings count | 0.0000 | CC1(C)OCCOC1=O +1,3-dioxin rings count | 0.0000 | CC1(C)OCCOC1=O +number of pyridine rings | 0.0000 | CC1(C)OCCOC1=O +pyridazine rings count | 0.0000 | CC1(C)OCCOC1=O +number of pyrimidine rings | 0.0000 | CC1(C)OCCOC1=O +pyrazine rings count | 0.0000 | CC1(C)OCCOC1=O +piperazine rings count | 0.0000 | CC1(C)OCCOC1=O +number of 1,3,5-triazine rings | 0.0000 | CC1(C)OCCOC1=O +1,2,4-triazine rings count | 0.0000 | CC1(C)OCCOC1=O +number of 1,2,3-triazine rings | 0.0000 | CC1(C)OCCOC1=O +number of 4h-1,2-oxazine rings | 0.0000 | CC1(C)OCCOC1=O +number of 2h-1,3-oxazine rings | 0.0000 | CC1(C)OCCOC1=O +6h-1,3-oxazine rings count | 0.0000 | CC1(C)OCCOC1=O +6h-1,2-oxazine rings count | 0.0000 | CC1(C)OCCOC1=O +number of 1,4-oxazine rings | 0.0000 | CC1(C)OCCOC1=O +number of 2h-1,2-oxazine rings | 0.0000 | CC1(C)OCCOC1=O +4h-1,4-oxazine rings count | 0.0000 | CC1(C)OCCOC1=O +1,2,5-oxathiazine rings count | 0.0000 | CC1(C)OCCOC1=O +number of 1,2,6-oxathiazine rings | 0.0000 | CC1(C)OCCOC1=O +1,2,4-oxadiazine rings count | 0.0000 | CC1(C)OCCOC1=O +number of 1,3,5-oxadiazine rings | 0.0000 | CC1(C)OCCOC1=O +number of morpholine rings | 0.0000 | CC1(C)OCCOC1=O +number of azepine rings | 0.0000 | CC1(C)OCCOC1=O +oxepin rings count | 0.0000 | CC1(C)OCCOC1=O +thiepin rings count | 0.0000 | CC1(C)OCCOC1=O +4h-1,2-diazepine rings count | 0.0000 | CC1(C)OCCOC1=O +number of indene rings | 0.0000 | CC1(C)OCCOC1=O +number of 2h-indene rings | 0.0000 | CC1(C)OCCOC1=O +number of benzofuran rings | 0.0000 | CC1(C)OCCOC1=O +isobenzofuran rings count | 0.0000 | CC1(C)OCCOC1=O +number of benzo-b-thiophene rings | 0.0000 | CC1(C)OCCOC1=O +benzo-c-thiophene rings count | 0.0000 | CC1(C)OCCOC1=O +number of indole rings | 0.0000 | CC1(C)OCCOC1=O +3h-indole rings count | 0.0000 | CC1(C)OCCOC1=O +1h-indole rings count | 0.0000 | CC1(C)OCCOC1=O +number of cyclopenta-b-pyridine rings | 0.0000 | CC1(C)OCCOC1=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC1(C)OCCOC1=O +indazole rings count | 0.0000 | CC1(C)OCCOC1=O +number of benzisoxazole rings | 0.0000 | CC1(C)OCCOC1=O +benzoxazole rings count | 0.0000 | CC1(C)OCCOC1=O +2,1-benzisoxazole rings count | 0.0000 | CC1(C)OCCOC1=O +number of naphthalene rings | 0.0000 | CC1(C)OCCOC1=O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC1(C)OCCOC1=O +octahydronaphthalene rings count | 0.0000 | CC1(C)OCCOC1=O +2h-1-benzopyran rings count | 0.0000 | CC1(C)OCCOC1=O +2h-1-benzopyran-2-one rings count | 0.0000 | CC1(C)OCCOC1=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | CC1(C)OCCOC1=O +1h-2-benzopyran-1-one rings count | 0.0000 | CC1(C)OCCOC1=O +3h-2-benzopyran-1-one rings count | 0.0000 | CC1(C)OCCOC1=O +quinoline rings count | 0.0000 | CC1(C)OCCOC1=O +isoquinoline rings count | 0.0000 | CC1(C)OCCOC1=O +number of cinnoline rings | 0.0000 | CC1(C)OCCOC1=O +quinazoline rings count | 0.0000 | CC1(C)OCCOC1=O +1,8-napthyhridine rings count | 0.0000 | CC1(C)OCCOC1=O +number of 1,7-napththyridine rings | 0.0000 | CC1(C)OCCOC1=O +number of 1,5-napththridine rings | 0.0000 | CC1(C)OCCOC1=O +number of 1,6-napthyridine rings | 0.0000 | CC1(C)OCCOC1=O +2h-1,3-benzoxazine rings count | 0.0000 | CC1(C)OCCOC1=O +2h-1,4-benzoxazine rings count | 0.0000 | CC1(C)OCCOC1=O +1h-2,3-benzoxazine rings count | 0.0000 | CC1(C)OCCOC1=O +4h-3,1-benzoxazine rings count | 0.0000 | CC1(C)OCCOC1=O +2h-1,2-benzoxazine rings count | 0.0000 | CC1(C)OCCOC1=O +4h-1,3-benzoxazine rings count | 0.0000 | CC1(C)OCCOC1=O +number of anthracene rings | 0.0000 | CC1(C)OCCOC1=O +phenanthrene rings count | 0.0000 | CC1(C)OCCOC1=O +number of phenalene rings | 0.0000 | CC1(C)OCCOC1=O +number of fluorene rings | 0.0000 | CC1(C)OCCOC1=O +number of carbazole rings | 0.0000 | CC1(C)OCCOC1=O +xanthene rings count | 0.0000 | CC1(C)OCCOC1=O +number of acridine rings | 0.0000 | CC1(C)OCCOC1=O +number of norpinane rings | 0.0000 | CC1(C)OCCOC1=O +7h-purine rings count | 0.0000 | CC1(C)OCCOC1=O +number of steroid-ring-system rings | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain cyclopropane rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain spiropentane rin | 0.0000 | CC1(C)OCCOC1=O +is cyclobutane ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain cyclopentane rin | 0.0000 | CC1(C)OCCOC1=O +is furan ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain thiophene rin | 0.0000 | CC1(C)OCCOC1=O +is pyrrole ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 2h-pyrrole rin | 0.0000 | CC1(C)OCCOC1=O +is 3h-pyrrole ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain pyrazole rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 2h-imidazole rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC1(C)OCCOC1=O +is 1,2-dithiole ring present | 0.0000 | CC1(C)OCCOC1=O +is 1,3-dithiole ring present | 0.0000 | CC1(C)OCCOC1=O +is 3h-1,2-oxathiole ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain isoxazole rin | 0.0000 | CC1(C)OCCOC1=O +is oxazole ring present | 0.0000 | CC1(C)OCCOC1=O +is thiazole ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain isothiazole rin | 0.0000 | CC1(C)OCCOC1=O +is 1,2,3-oxadiazole ring present | 0.0000 | CC1(C)OCCOC1=O +is 1,2,4-oxadiazole ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC1(C)OCCOC1=O +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC1(C)OCCOC1=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC1(C)OCCOC1=O +is 1,3,2-dioxazole ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC1(C)OCCOC1=O +is benzene ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain cyclohexane rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 2h-pyran rin | 0.0000 | CC1(C)OCCOC1=O +is 4h-pyran ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC1(C)OCCOC1=O +is 1,2-dioxin ring present | 0.0000 | CC1(C)OCCOC1=O +is 1,3-dioxin ring present | 0.0000 | CC1(C)OCCOC1=O +is pyridine ring present | 0.0000 | CC1(C)OCCOC1=O +is pyridazine ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain pyrimidine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain pyrazine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain piperazine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC1(C)OCCOC1=O +is 1,2,4-triazine ring present | 0.0000 | CC1(C)OCCOC1=O +is 1,2,3-triazine ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC1(C)OCCOC1=O +is 6h-1,2-oxazine ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,4-oxazine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC1(C)OCCOC1=O +is 1,2,5-oxathiazine ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC1(C)OCCOC1=O +is 1,2,4-oxadiazine ring present | 0.0000 | CC1(C)OCCOC1=O +is 1,3,5-oxadiazine ring present | 0.0000 | CC1(C)OCCOC1=O +is morpholine ring present | 0.0000 | CC1(C)OCCOC1=O +is azepine ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain oxepin rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain thiepin rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC1(C)OCCOC1=O +is indene ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 2h-indene rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain benzofuran rin | 0.0000 | CC1(C)OCCOC1=O +is isobenzofuran ring present | 0.0000 | CC1(C)OCCOC1=O +is benzo-b-thiophene ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC1(C)OCCOC1=O +is indole ring present | 0.0000 | CC1(C)OCCOC1=O +is 3h-indole ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1h-indole rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC1(C)OCCOC1=O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC1(C)OCCOC1=O +is indazole ring present | 0.0000 | CC1(C)OCCOC1=O +is benzisoxazole ring present | 0.0000 | CC1(C)OCCOC1=O +is benzoxazole ring present | 0.0000 | CC1(C)OCCOC1=O +is 2,1-benzisoxazole ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain naphthalene rin | 0.0000 | CC1(C)OCCOC1=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC1(C)OCCOC1=O +is octahydronaphthalene ring present | 0.0000 | CC1(C)OCCOC1=O +is 2h-1-benzopyran ring present | 0.0000 | CC1(C)OCCOC1=O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC1(C)OCCOC1=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC1(C)OCCOC1=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC1(C)OCCOC1=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain quinoline rin | 0.0000 | CC1(C)OCCOC1=O +is isoquinoline ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain cinnoline rin | 0.0000 | CC1(C)OCCOC1=O +is quinazoline ring present | 0.0000 | CC1(C)OCCOC1=O +is 1,8-napthyhridine ring present | 0.0000 | CC1(C)OCCOC1=O +is 1,7-napththyridine ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,5-napththridine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC1(C)OCCOC1=O +is 2h-1,4-benzoxazine ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain anthracene rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain phenanthrene rin | 0.0000 | CC1(C)OCCOC1=O +is phenalene ring present | 0.0000 | CC1(C)OCCOC1=O +is fluorene ring present | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain carbazole rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain xanthene rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain acridine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain norpinane rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain 7h-purine rin | 0.0000 | CC1(C)OCCOC1=O +does the molecule contain steroid-ring-system rin | 0.0000 | CC1(C)OCCOC1=O +single bonds count | 17.0000 | O=C1C=C(CCO)CC1 +number of double bonds | 2.0000 | O=C1C=C(CCO)CC1 +total number of triple bonds | 0.0000 | O=C1C=C(CCO)CC1 +quadruple bonds count | 0.0000 | O=C1C=C(CCO)CC1 +number of quintuple bonds | 0.0000 | O=C1C=C(CCO)CC1 +hextuple bonds count | 0.0000 | O=C1C=C(CCO)CC1 +total number of one and a half bonds | 0.0000 | O=C1C=C(CCO)CC1 +two and a half bonds count | 0.0000 | O=C1C=C(CCO)CC1 +three and a half bonds count | 0.0000 | O=C1C=C(CCO)CC1 +total number of four and a half bonds | 0.0000 | O=C1C=C(CCO)CC1 +five and a half bonds count | 0.0000 | O=C1C=C(CCO)CC1 +aromatic bonds count | 0.0000 | O=C1C=C(CCO)CC1 +number of ionic bonds | 0.0000 | O=C1C=C(CCO)CC1 +total number of hydrogen bonds | 0.0000 | O=C1C=C(CCO)CC1 +total number of three-center bonds | 0.0000 | O=C1C=C(CCO)CC1 +number of dative one-electron bonds | 0.0000 | O=C1C=C(CCO)CC1 +dative two-electron bonds count | 0.0000 | O=C1C=C(CCO)CC1 +total number of zero-order bonds | 0.0000 | O=C1C=C(CCO)CC1 +number of bonds | 19.0000 | O=C1C=C(CCO)CC1 +total number of rotable bonds | 3.0000 | O=C1C=C(CCO)CC1 +valence electrons count | 50.0000 | O=C1C=C(CCO)CC1 +molecular weight | 0.0347 | O=C1C=C(CCO)CC1 +ratio of carbon atoms | 0.3684 | O=C1C=C(CCO)CC1 +percent of hydrogen atoms | 0.5263 | O=C1C=C(CCO)CC1 +nitrogen atoms ratio | 0.0000 | O=C1C=C(CCO)CC1 +ratio of oxygen atoms | 0.1053 | O=C1C=C(CCO)CC1 +number of carbon atoms | 7.0000 | O=C1C=C(CCO)CC1 +hydrogen atoms count | 10.0000 | O=C1C=C(CCO)CC1 +number of nitrogen atoms | 0.0000 | O=C1C=C(CCO)CC1 +number of oxygen atoms | 2.0000 | O=C1C=C(CCO)CC1 +number of atoms | 19.0000 | O=C1C=C(CCO)CC1 +hydrogen bond acceptors count | 2.0000 | O=C1C=C(CCO)CC1 +number of hydrogen bond donors | 1.0000 | O=C1C=C(CCO)CC1 +first principal moments ratio | 0.0009 | O=C1C=C(CCO)CC1 +2nd principal moments ratio | 0.0006 | O=C1C=C(CCO)CC1 +third principal moments ratio | 0.0008 | O=C1C=C(CCO)CC1 +the deviation of a surface or object from a perfect sphere | 0.4333 | O=C1C=C(CCO)CC1 +eccentricity of a molecule | 0.9679 | O=C1C=C(CCO)CC1 +1st normalized principal moments ratio | 0.2511 | O=C1C=C(CCO)CC1 +2nd normalized principal moments ratio | 0.8099 | O=C1C=C(CCO)CC1 +root-mean-square distance of the atoms from its center of mass | 2.2806 | O=C1C=C(CCO)CC1 +spherocity index of a molecule | 0.2480 | O=C1C=C(CCO)CC1 +number of unique environments for carbon | 7.0000 | O=C1C=C(CCO)CC1 +unique canonical hydrogen rankings | 6.0000 | O=C1C=C(CCO)CC1 +number of unique environments for nitrogen | 0.0000 | O=C1C=C(CCO)CC1 +unique canonical oxygen rankings | 2.0000 | O=C1C=C(CCO)CC1 +number of unique environments for phosphorus | 0.0000 | O=C1C=C(CCO)CC1 +unique canonical sulfur rankings | 0.0000 | O=C1C=C(CCO)CC1 +number of unique environments for fluorine | 0.0000 | O=C1C=C(CCO)CC1 +unique canonical chlorine rankings | 0.0000 | O=C1C=C(CCO)CC1 +unique canonical bromine rankings | 0.0000 | O=C1C=C(CCO)CC1 +number of unique environments for iodine | 0.0000 | O=C1C=C(CCO)CC1 +number of carboxyl groups | 0.0000 | O=C1C=C(CCO)CC1 +number of carbonyl groups | 1.0000 | O=C1C=C(CCO)CC1 +number of ether groups | 0.0000 | O=C1C=C(CCO)CC1 +alkanol group count | 1.0000 | O=C1C=C(CCO)CC1 +number of HSR groups | 0.0000 | O=C1C=C(CCO)CC1 +halogen group count | 0.0000 | O=C1C=C(CCO)CC1 +number of amine groups | 0.0000 | O=C1C=C(CCO)CC1 +number of amide groups | 0.0000 | O=C1C=C(CCO)CC1 +ketone group count | 1.0000 | O=C1C=C(CCO)CC1 +is carboxyl group present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain carbonyl group | 1.0000 | O=C1C=C(CCO)CC1 +is ether group present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain alkanol group | 1.0000 | O=C1C=C(CCO)CC1 +is thiol group present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain halogen group | 0.0000 | O=C1C=C(CCO)CC1 +is amine group present | 0.0000 | O=C1C=C(CCO)CC1 +is amide group present | 0.0000 | O=C1C=C(CCO)CC1 +is ketone group present | 1.0000 | O=C1C=C(CCO)CC1 +number of cyclopropane rings | 0.0000 | O=C1C=C(CCO)CC1 +spiropentane rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of cyclobutane rings | 0.0000 | O=C1C=C(CCO)CC1 +number of cyclopentane rings | 0.0000 | O=C1C=C(CCO)CC1 +number of furan rings | 0.0000 | O=C1C=C(CCO)CC1 +number of thiophene rings | 0.0000 | O=C1C=C(CCO)CC1 +number of pyrrole rings | 0.0000 | O=C1C=C(CCO)CC1 +2h-pyrrole rings count | 0.0000 | O=C1C=C(CCO)CC1 +3h-pyrrole rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of pyrazole rings | 0.0000 | O=C1C=C(CCO)CC1 +2h-imidazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +1,2,3-triazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,2,4-triazole rings | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,2-dithiole rings | 0.0000 | O=C1C=C(CCO)CC1 +1,3-dithiole rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C1C=C(CCO)CC1 +number of isoxazole rings | 0.0000 | O=C1C=C(CCO)CC1 +oxazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of thiazole rings | 0.0000 | O=C1C=C(CCO)CC1 +isothiazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C1C=C(CCO)CC1 +1,2,4-oxadiazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +1,2,5-oxadiazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C1C=C(CCO)CC1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C1C=C(CCO)CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C1C=C(CCO)CC1 +1,3,4-dioxazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,3-oxathiole rings | 0.0000 | O=C1C=C(CCO)CC1 +number of benzene rings | 0.0000 | O=C1C=C(CCO)CC1 +cyclohexane rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 2h-pyran rings | 0.0000 | O=C1C=C(CCO)CC1 +4h-pyran rings count | 0.0000 | O=C1C=C(CCO)CC1 +2h-pyran-2-one rings count | 0.0000 | O=C1C=C(CCO)CC1 +4h-pyran-4-one rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,2-dioxin rings | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,3-dioxin rings | 0.0000 | O=C1C=C(CCO)CC1 +number of pyridine rings | 0.0000 | O=C1C=C(CCO)CC1 +pyridazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of pyrimidine rings | 0.0000 | O=C1C=C(CCO)CC1 +pyrazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of piperazine rings | 0.0000 | O=C1C=C(CCO)CC1 +1,3,5-triazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,2,4-triazine rings | 0.0000 | O=C1C=C(CCO)CC1 +1,2,3-triazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C1C=C(CCO)CC1 +2h-1,3-oxazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +6h-1,3-oxazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +6h-1,2-oxazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +1,4-oxazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +2h-1,2-oxazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +4h-1,4-oxazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C1C=C(CCO)CC1 +morpholine rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of azepine rings | 0.0000 | O=C1C=C(CCO)CC1 +oxepin rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of thiepin rings | 0.0000 | O=C1C=C(CCO)CC1 +4h-1,2-diazepine rings count | 0.0000 | O=C1C=C(CCO)CC1 +indene rings count | 0.0000 | O=C1C=C(CCO)CC1 +2h-indene rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of benzofuran rings | 0.0000 | O=C1C=C(CCO)CC1 +isobenzofuran rings count | 0.0000 | O=C1C=C(CCO)CC1 +benzo-b-thiophene rings count | 0.0000 | O=C1C=C(CCO)CC1 +benzo-c-thiophene rings count | 0.0000 | O=C1C=C(CCO)CC1 +indole rings count | 0.0000 | O=C1C=C(CCO)CC1 +3h-indole rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1h-indole rings | 0.0000 | O=C1C=C(CCO)CC1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C1C=C(CCO)CC1 +indazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +benzisoxazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +benzoxazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +2,1-benzisoxazole rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of naphthalene rings | 0.0000 | O=C1C=C(CCO)CC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of octahydronaphthalene rings | 0.0000 | O=C1C=C(CCO)CC1 +number of 2h-1-benzopyran rings | 0.0000 | O=C1C=C(CCO)CC1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C1C=C(CCO)CC1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C1C=C(CCO)CC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C1C=C(CCO)CC1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of quinoline rings | 0.0000 | O=C1C=C(CCO)CC1 +number of isoquinoline rings | 0.0000 | O=C1C=C(CCO)CC1 +cinnoline rings count | 0.0000 | O=C1C=C(CCO)CC1 +quinazoline rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,8-napthyhridine rings | 0.0000 | O=C1C=C(CCO)CC1 +1,7-napththyridine rings count | 0.0000 | O=C1C=C(CCO)CC1 +1,5-napththridine rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1,6-napthyridine rings | 0.0000 | O=C1C=C(CCO)CC1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C1C=C(CCO)CC1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C1C=C(CCO)CC1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C1C=C(CCO)CC1 +number of anthracene rings | 0.0000 | O=C1C=C(CCO)CC1 +number of phenanthrene rings | 0.0000 | O=C1C=C(CCO)CC1 +phenalene rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of fluorene rings | 0.0000 | O=C1C=C(CCO)CC1 +number of carbazole rings | 0.0000 | O=C1C=C(CCO)CC1 +number of xanthene rings | 0.0000 | O=C1C=C(CCO)CC1 +acridine rings count | 0.0000 | O=C1C=C(CCO)CC1 +number of norpinane rings | 0.0000 | O=C1C=C(CCO)CC1 +7h-purine rings count | 0.0000 | O=C1C=C(CCO)CC1 +steroid-ring-system rings count | 0.0000 | O=C1C=C(CCO)CC1 +is cyclopropane ring present | 0.0000 | O=C1C=C(CCO)CC1 +is spiropentane ring present | 0.0000 | O=C1C=C(CCO)CC1 +is cyclobutane ring present | 0.0000 | O=C1C=C(CCO)CC1 +is cyclopentane ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain furan rin | 0.0000 | O=C1C=C(CCO)CC1 +is thiophene ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain pyrrole rin | 0.0000 | O=C1C=C(CCO)CC1 +is 2h-pyrrole ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 3h-pyrrole ring present | 0.0000 | O=C1C=C(CCO)CC1 +is pyrazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 2h-imidazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C1C=C(CCO)CC1 +is 1,2,4-triazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C1C=C(CCO)CC1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain isoxazole rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain oxazole rin | 0.0000 | O=C1C=C(CCO)CC1 +is thiazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +is isothiazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C1C=C(CCO)CC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C1C=C(CCO)CC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C1C=C(CCO)CC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C1C=C(CCO)CC1 +is benzene ring present | 0.0000 | O=C1C=C(CCO)CC1 +is cyclohexane ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C1C=C(CCO)CC1 +is 2h-pyran-2-one ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C1C=C(CCO)CC1 +is 1,2-dioxin ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C1C=C(CCO)CC1 +is pyridine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is pyridazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is pyrimidine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is pyrazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain piperazine rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C1C=C(CCO)CC1 +is 1,2,4-triazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 1,2,3-triazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 1,4-oxazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain morpholine rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain azepine rin | 0.0000 | O=C1C=C(CCO)CC1 +is oxepin ring present | 0.0000 | O=C1C=C(CCO)CC1 +is thiepin ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain indene rin | 0.0000 | O=C1C=C(CCO)CC1 +is 2h-indene ring present | 0.0000 | O=C1C=C(CCO)CC1 +is benzofuran ring present | 0.0000 | O=C1C=C(CCO)CC1 +is isobenzofuran ring present | 0.0000 | O=C1C=C(CCO)CC1 +is benzo-b-thiophene ring present | 0.0000 | O=C1C=C(CCO)CC1 +is benzo-c-thiophene ring present | 0.0000 | O=C1C=C(CCO)CC1 +is indole ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 3h-indole rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1h-indole rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C1C=C(CCO)CC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C1C=C(CCO)CC1 +is indazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain benzisoxazole rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain benzoxazole rin | 0.0000 | O=C1C=C(CCO)CC1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +is naphthalene ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C1C=C(CCO)CC1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C1C=C(CCO)CC1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C1C=C(CCO)CC1 +is quinoline ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain isoquinoline rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain cinnoline rin | 0.0000 | O=C1C=C(CCO)CC1 +is quinazoline ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C1C=C(CCO)CC1 +is 1,7-napththyridine ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C1C=C(CCO)CC1 +is 1,6-napthyridine ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C1C=C(CCO)CC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C1C=C(CCO)CC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is anthracene ring present | 0.0000 | O=C1C=C(CCO)CC1 +is phenanthrene ring present | 0.0000 | O=C1C=C(CCO)CC1 +is phenalene ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain fluorene rin | 0.0000 | O=C1C=C(CCO)CC1 +is carbazole ring present | 0.0000 | O=C1C=C(CCO)CC1 +is xanthene ring present | 0.0000 | O=C1C=C(CCO)CC1 +is acridine ring present | 0.0000 | O=C1C=C(CCO)CC1 +is norpinane ring present | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain 7h-purine rin | 0.0000 | O=C1C=C(CCO)CC1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C1C=C(CCO)CC1 +total number of single bonds | 31.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of double bonds | 1.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +triple bonds count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of quadruple bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of quintuple bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of hextuple bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of one and a half bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +two and a half bonds count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of three and a half bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of four and a half bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of five and a half bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of aromatic bonds | 12.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of ionic bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of hydrogen bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of three-center bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +dative one-electron bonds count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of dative two-electron bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of zero-order bonds | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of bonds | 44.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of rotable bonds | 4.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of valence electrons | 108.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +mass of a molecule | 0.0790 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +ratio of carbon atoms | 0.4524 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +percent of hydrogen atoms | 0.5000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +percent of nitrogen atoms | 0.0238 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +oxygen atoms ratio | 0.0238 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of carbon atoms | 19.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of hydrogen atoms | 21.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of nitrogen atoms | 1.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of oxygen atoms | 1.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +total number of atoms | 42.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of hydrogen bond acceptors | 1.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of hydrogen bond donors | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1st principal moments ratio | 0.0050 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +second PMI | 0.0033 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +third PMI | 0.0037 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +asphericity of a molecule | 0.2844 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +eccentricity of a molecule | 0.9511 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +first normalized principal moments ratio | 0.3088 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +second NPR | 0.8888 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +radius of gyration of a molecule | 3.4511 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +spherocity index of a molecule | 0.3466 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of unique environments for carbon | 15.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +unique canonical hydrogen rankings | 11.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of unique environments for nitrogen | 1.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of unique environments for oxygen | 1.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +unique canonical phosphorus rankings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of unique environments for sulfur | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +unique canonical fluorine rankings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of unique environments for chlorine | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of unique environments for bromine | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +unique canonical iodine rankings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +carboxyl group count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of carbonyl groups | 1.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of ether groups | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of alkanol groups | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of HSR groups | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of halogen groups | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +amine group count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of amide groups | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +ketone group count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain carboxyl group | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is carbonyl group present | 1.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain ether group | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is alkanol group present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain thiol group | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is halogen group present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain amine group | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is amide group present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain ketone group | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +cyclopropane rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of spiropentane rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +cyclobutane rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of cyclopentane rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +furan rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +thiophene rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of pyrrole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +2h-pyrrole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +3h-pyrrole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +pyrazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +2h-imidazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,2,3-triazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,2,4-triazole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,2-dithiole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,3-dithiole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +isoxazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +oxazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of thiazole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of isothiazole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,3,2-dioxazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,3,4-dioxazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,3-oxathiole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +benzene rings count | 2.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +cyclohexane rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 2h-pyran rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +4h-pyran rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +4h-pyran-4-one rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,2-dioxin rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,3-dioxin rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +pyridine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of pyridazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of pyrimidine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of pyrazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +piperazine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,3,5-triazine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,2,4-triazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,2,3-triazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +2h-1,3-oxazine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +6h-1,3-oxazine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,4-oxazine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +2h-1,2-oxazine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of morpholine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +azepine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +oxepin rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of thiepin rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +4h-1,2-diazepine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of indene rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 2h-indene rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +benzofuran rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of isobenzofuran rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +benzo-b-thiophene rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of benzo-c-thiophene rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of indole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +3h-indole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1h-indole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of indazole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of benzisoxazole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +benzoxazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +2,1-benzisoxazole rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +naphthalene rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of octahydronaphthalene rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +quinoline rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of isoquinoline rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +cinnoline rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of quinazoline rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,7-napththyridine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,5-napththridine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1,6-napthyridine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +2h-1,4-benzoxazine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +anthracene rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of phenanthrene rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +phenalene rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +fluorene rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of carbazole rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of xanthene rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of acridine rings | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +norpinane rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +7h-purine rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +steroid-ring-system rings count | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is spiropentane ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is furan ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is thiophene ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain pyrrole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 2h-pyrrole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain pyrazole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,2,3-triazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,2,4-triazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,3-dithiole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is isoxazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain oxazole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is thiazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is isothiazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain benzene rin | 1.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 4h-pyran ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,2-dioxin ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain pyridine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain pyridazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain pyrimidine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain pyrazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is piperazine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is morpholine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is azepine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is oxepin ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain thiepin rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain indene rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain benzofuran rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is isobenzofuran ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is indole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1h-indole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is indazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain benzisoxazole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is benzoxazole ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is naphthalene ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain octahydronaphthalene rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain quinoline rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is isoquinoline ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is cinnoline ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is quinazoline ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 1,6-napthyridine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain anthracene rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is phenanthrene ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain phenalene rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is fluorene ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain carbazole rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain xanthene rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is acridine ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain norpinane rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +is steroid-ring-system ring present | 0.0000 | O=C(c1ccccc1CCc1ccccc1)N1CCCC1 +number of single bonds | 20.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +double bonds count | 4.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of triple bonds | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +quadruple bonds count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of quintuple bonds | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of hextuple bonds | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of one and a half bonds | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +two and a half bonds count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of three and a half bonds | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of four and a half bonds | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of five and a half bonds | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +aromatic bonds count | 11.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of ionic bonds | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +hydrogen bonds count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of three-center bonds | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of dative one-electron bonds | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +dative two-electron bonds count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of zero-order bonds | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of bonds | 35.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of rotable bonds | 4.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of valence electrons | 114.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +molecular mass | 0.0912 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +carbon atoms ratio | 0.3939 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +ratio of hydrogen atoms | 0.3333 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +percent of nitrogen atoms | 0.0909 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +percent of oxygen atoms | 0.1515 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +carbon atoms count | 13.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +hydrogen atoms count | 11.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of nitrogen atoms | 3.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of oxygen atoms | 5.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +total number of atoms | 33.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of hydrogen bond acceptors | 6.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of hydrogen bond donors | 1.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1st principal moments ratio | 0.0047 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +2nd principal moments ratio | 0.0044 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +third principal moments ratio | 0.0045 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +the deviation of a surface or object from a perfect sphere | 0.4248 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +eccentricity | 0.9708 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +first normalized principal moments ratio | 0.2401 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +second normalized principal moments ratio | 0.9787 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +root-mean-square distance of the atoms from its center of mass | 3.5504 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +spherocity index | 0.2815 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +unique canonical carbon rankings | 13.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of unique environments for hydrogen | 9.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of unique environments for nitrogen | 3.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +unique canonical oxygen rankings | 4.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +unique canonical phosphorus rankings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +unique canonical sulfur rankings | 1.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of unique environments for fluorine | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +unique canonical chlorine rankings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of unique environments for bromine | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of unique environments for iodine | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of carboxyl groups | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +carbonyl group count | 2.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of C4H10O groups | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of alkanol groups | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of thiol groups | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +halogen group count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of amine groups | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +amide group count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +ketone group count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain carboxyl group | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain carbonyl group | 1.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain ether group | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is alkanol group present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain thiol group | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is halogen group present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain amine group | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is amide group present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain ketone group | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +cyclopropane rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +spiropentane rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +cyclobutane rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of cyclopentane rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of furan rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +thiophene rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of pyrrole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +2h-pyrrole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +3h-pyrrole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of pyrazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 2h-imidazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,2,3-triazole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,2,4-triazole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,2-dithiole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,3-dithiole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +3h-1,2-oxathiole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of isoxazole rings | 1.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of oxazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +thiazole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of isothiazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,2,3-oxadiazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,2,4-oxadiazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,2,5-oxadiazole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,3,4-oxadiazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,2,3,4-oxatriazole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,2,4-dioxazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,3,2-dioxazole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,3,4-dioxazole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,3-oxathiole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of benzene rings | 1.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +cyclohexane rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 2h-pyran rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +4h-pyran rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +2h-pyran-2-one rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 4h-pyran-4-one rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,2-dioxin rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,3-dioxin rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +pyridine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +pyridazine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of pyrimidine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of pyrazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of piperazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,3,5-triazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,2,4-triazine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,2,3-triazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +4h-1,2-oxazine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +2h-1,3-oxazine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +6h-1,3-oxazine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 6h-1,2-oxazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,4-oxazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +2h-1,2-oxazine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 4h-1,4-oxazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,2,5-oxathiazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,2,6-oxathiazine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,2,4-oxadiazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,3,5-oxadiazine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of morpholine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +azepine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +oxepin rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of thiepin rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +4h-1,2-diazepine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of indene rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +2h-indene rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +benzofuran rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of isobenzofuran rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of benzo-b-thiophene rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +benzo-c-thiophene rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +indole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +3h-indole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1h-indole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of cyclopenta-b-pyridine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of indazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of benzisoxazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of benzoxazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +2,1-benzisoxazole rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +naphthalene rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of octahydronaphthalene rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +2h-1-benzopyran rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +4h-1-benzopyran-4-one rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +3h-2-benzopyran-1-one rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +quinoline rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of isoquinoline rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +cinnoline rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +quinazoline rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,8-napthyhridine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1,7-napththyridine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,5-napththridine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +1,6-napthyridine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +2h-1,3-benzoxazine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +2h-1,4-benzoxazine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 1h-2,3-benzoxazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 4h-3,1-benzoxazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 2h-1,2-benzoxazine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +4h-1,3-benzoxazine rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +anthracene rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of phenanthrene rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +phenalene rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +fluorene rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of carbazole rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +xanthene rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of acridine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +norpinane rings count | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of 7h-purine rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of steroid-ring-system rings | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain cyclopropane rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain spiropentane rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain cyclobutane rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is cyclopentane ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is furan ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is thiophene ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is pyrrole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 2h-pyrrole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 3h-pyrrole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is pyrazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 2h-imidazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,2,3-triazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,2-dithiole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,3-dithiole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain isoxazole rin | 1.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is oxazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is thiazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain isothiazole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,2,5-oxadiazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,3,4-oxadiazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,3,2-dioxazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,3,4-dioxazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,3-oxathiole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain benzene rin | 1.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain cyclohexane rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 2h-pyran rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 4h-pyran ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 4h-pyran-4-one ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,2-dioxin ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,3-dioxin rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is pyridine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is pyridazine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain pyrimidine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain pyrazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is piperazine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,2,4-triazine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,2,3-triazine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 2h-1,3-oxazine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 6h-1,3-oxazine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,4-oxazine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 2h-1,2-oxazine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is morpholine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain azepine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is oxepin ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is thiepin ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain indene rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 2h-indene ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain benzofuran rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is isobenzofuran ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is benzo-b-thiophene ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is benzo-c-thiophene ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain indole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 3h-indole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1h-indole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is cyclopenta-b-pyridine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain indazole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is benzisoxazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain benzoxazole rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 2,1-benzisoxazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is naphthalene ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain octahydronaphthalene rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 2h-1-benzopyran ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain quinoline rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain isoquinoline rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain cinnoline rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is quinazoline ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1,8-napthyhridine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,5-napththridine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 2h-1,3-benzoxazine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 1h-2,3-benzoxazine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is 4h-1,3-benzoxazine ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is anthracene ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain phenanthrene rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain phenalene rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain fluorene rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is carbazole ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain xanthene rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain acridine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is norpinane ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +does the molecule contain 7h-purine rin | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +is steroid-ring-system ring present | 0.0000 | CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O +number of single bonds | 45.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +total number of double bonds | 3.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +total number of triple bonds | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +quadruple bonds count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +total number of quintuple bonds | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of hextuple bonds | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +one and a half bonds count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +two and a half bonds count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +total number of three and a half bonds | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +total number of four and a half bonds | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of five and a half bonds | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +total number of aromatic bonds | 16.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of ionic bonds | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +total number of hydrogen bonds | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of three-center bonds | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of dative one-electron bonds | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +dative two-electron bonds count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of zero-order bonds | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +total number of bonds | 64.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +rotable bonds count | 10.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +total number of valence electrons | 170.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +mass of a molecule | 0.1300 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +ratio of carbon atoms | 0.3934 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +percent of hydrogen atoms | 0.4754 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +nitrogen atoms ratio | 0.0492 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +oxygen atoms ratio | 0.0656 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +carbon atoms count | 24.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +hydrogen atoms count | 29.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of nitrogen atoms | 3.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of oxygen atoms | 4.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +atoms count | 61.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +hydrogen bond acceptors count | 5.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +total number of hydrogen bond donors | 1.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +first principal moments ratio | 0.0163 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +second PMI | 0.0123 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +third principal moments ratio | 0.0148 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.4787 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +eccentricity of a molecule | 0.9669 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1st normalized principal moments ratio | 0.2553 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +2nd normalized principal moments ratio | 0.8256 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +radius of gyration of a molecule | 5.2381 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +spherocity index of a molecule | 0.1370 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +unique canonical carbon rankings | 20.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +unique canonical hydrogen rankings | 15.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of unique environments for nitrogen | 3.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of unique environments for oxygen | 3.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of unique environments for phosphorus | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +unique canonical sulfur rankings | 1.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of unique environments for fluorine | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of unique environments for chlorine | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +unique canonical bromine rankings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of unique environments for iodine | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of carboxyl groups | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of carbonyl groups | 1.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of C4H10O groups | 1.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of alkanol groups | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of thiol groups | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +halogen group count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of amine groups | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +amide group count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +ketone group count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is carboxyl group present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain carbonyl group | 1.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is ether group present | 1.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is alkanol group present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is thiol group present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain halogen group | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is amine group present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain amide group | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain ketone group | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of cyclopropane rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of spiropentane rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +cyclobutane rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of cyclopentane rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +furan rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +thiophene rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +pyrrole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 2h-pyrrole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +3h-pyrrole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +pyrazole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +2h-imidazole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,2,3-triazole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,2,4-triazole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,2-dithiole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,3-dithiole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +3h-1,2-oxathiole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of isoxazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +oxazole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of thiazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +isothiazole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,2,4-oxadiazole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,2,4-dioxazole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,3,4-dioxazole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,3-oxathiole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of benzene rings | 2.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of cyclohexane rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +2h-pyran rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +4h-pyran rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +2h-pyran-2-one rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +4h-pyran-4-one rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,2-dioxin rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,3-dioxin rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +pyridine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of pyridazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of pyrimidine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of pyrazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +piperazine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,3,5-triazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,2,4-triazine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,2,3-triazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 4h-1,2-oxazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +2h-1,3-oxazine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +6h-1,3-oxazine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +6h-1,2-oxazine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,4-oxazine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +2h-1,2-oxazine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,3,5-oxadiazine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of morpholine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of azepine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +oxepin rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of thiepin rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +indene rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 2h-indene rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +benzofuran rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of isobenzofuran rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +benzo-b-thiophene rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of benzo-c-thiophene rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +indole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 3h-indole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1h-indole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of indazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of benzisoxazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +benzoxazole rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of naphthalene rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +octahydronaphthalene rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +2h-1-benzopyran rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of quinoline rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of isoquinoline rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +cinnoline rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of quinazoline rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1,8-napthyhridine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,7-napththyridine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,5-napththridine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 1,6-napthyridine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +2h-1,4-benzoxazine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of anthracene rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of phenanthrene rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of phenalene rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +fluorene rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of carbazole rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +xanthene rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of acridine rings | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +norpinane rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +7h-purine rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +steroid-ring-system rings count | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is cyclopropane ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain spiropentane rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is cyclobutane ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is cyclopentane ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is furan ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is thiophene ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is pyrrole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 3h-pyrrole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain pyrazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,2,3-triazole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is isoxazole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain oxazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is thiazole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain isothiazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,3-oxathiole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain benzene rin | 1.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain cyclohexane rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 4h-pyran ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 2h-pyran-2-one ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,2-dioxin ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is pyridine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain pyridazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is pyrimidine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain pyrazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain piperazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,2,4-triazine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain morpholine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain azepine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is oxepin ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is thiepin ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is indene ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 2h-indene ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain benzofuran rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is benzo-b-thiophene ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is benzo-c-thiophene ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain indole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 3h-indole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1h-indole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain indazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain benzoxazole rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain naphthalene rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain octahydronaphthalene rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain quinoline rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain isoquinoline rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain cinnoline rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is quinazoline ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 1,6-napthyridine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain anthracene rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain phenanthrene rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is phenalene ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain fluorene rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is carbazole ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is xanthene ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is acridine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +does the molecule contain norpinane rin | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is 7h-purine ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +is steroid-ring-system ring present | 0.0000 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 +number of single bonds | 16.0000 | O=C(COc1cccccc1=O)c1ccccc1 +total number of double bonds | 2.0000 | O=C(COc1cccccc1=O)c1ccccc1 +triple bonds count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +quadruple bonds count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +total number of quintuple bonds | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +total number of hextuple bonds | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +one and a half bonds count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +two and a half bonds count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +total number of three and a half bonds | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +four and a half bonds count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of five and a half bonds | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of aromatic bonds | 13.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of ionic bonds | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of hydrogen bonds | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +total number of three-center bonds | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +dative one-electron bonds count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of dative two-electron bonds | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +total number of zero-order bonds | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +bonds count | 31.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of rotable bonds | 4.0000 | O=C(COc1cccccc1=O)c1ccccc1 +total number of valence electrons | 90.0000 | O=C(COc1cccccc1=O)c1ccccc1 +mass of a molecule | 0.0677 | O=C(COc1cccccc1=O)c1ccccc1 +percent of carbon atoms | 0.5000 | O=C(COc1cccccc1=O)c1ccccc1 +hydrogen atoms ratio | 0.4000 | O=C(COc1cccccc1=O)c1ccccc1 +nitrogen atoms ratio | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +ratio of oxygen atoms | 0.1000 | O=C(COc1cccccc1=O)c1ccccc1 +carbon atoms count | 15.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of hydrogen atoms | 12.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of nitrogen atoms | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of oxygen atoms | 3.0000 | O=C(COc1cccccc1=O)c1ccccc1 +total number of atoms | 30.0000 | O=C(COc1cccccc1=O)c1ccccc1 +hydrogen bond acceptors count | 3.0000 | O=C(COc1cccccc1=O)c1ccccc1 +hydrogen bond donors count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +first PMI | 0.0023 | O=C(COc1cccccc1=O)c1ccccc1 +second PMI | 0.0035 | O=C(COc1cccccc1=O)c1ccccc1 +2nd principal moments ratio (PMI) | 0.0037 | O=C(COc1cccccc1=O)c1ccccc1 +the deviation of a surface or object from a perfect sphere | 0.5554 | O=C(COc1cccccc1=O)c1ccccc1 +eccentricity of a molecule | 0.9896 | O=C(COc1cccccc1=O)c1ccccc1 +first NPR | 0.1437 | O=C(COc1cccccc1=O)c1ccccc1 +second NPR | 0.9400 | O=C(COc1cccccc1=O)c1ccccc1 +root-mean-square distance of the atoms from its center of mass | 3.6125 | O=C(COc1cccccc1=O)c1ccccc1 +spherocity index | 0.1549 | O=C(COc1cccccc1=O)c1ccccc1 +number of unique environments for carbon | 13.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of unique environments for hydrogen | 9.0000 | O=C(COc1cccccc1=O)c1ccccc1 +unique canonical nitrogen rankings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of unique environments for oxygen | 3.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of unique environments for phosphorus | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of unique environments for sulfur | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +unique canonical fluorine rankings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +unique canonical chlorine rankings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +unique canonical bromine rankings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +unique canonical iodine rankings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +carboxyl group count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of carbonyl groups | 1.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of C4H10O groups | 1.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of alkanol groups | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +thiol group count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of halogen groups | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +amine group count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +amide group count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +ketone group count | 1.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is carboxyl group present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain carbonyl group | 1.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain ether group | 1.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain alkanol group | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain thiol group | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain halogen group | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain amine group | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is amide group present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is ketone group present | 1.0000 | O=C(COc1cccccc1=O)c1ccccc1 +cyclopropane rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +spiropentane rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of cyclobutane rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +cyclopentane rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +furan rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +thiophene rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of pyrrole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +2h-pyrrole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 3h-pyrrole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +pyrazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +2h-imidazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,2,3-triazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,2,4-triazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,2-dithiole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,3-dithiole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +isoxazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +oxazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of thiazole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of isothiazole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,3,4-dioxazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,3-oxathiole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +benzene rings count | 1.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of cyclohexane rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +2h-pyran rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +4h-pyran rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +4h-pyran-4-one rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,2-dioxin rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,3-dioxin rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +pyridine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of pyridazine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of pyrimidine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +pyrazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of piperazine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,3,5-triazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,2,4-triazine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,2,3-triazine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +4h-1,2-oxazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +6h-1,3-oxazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,4-oxazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +2h-1,2-oxazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +4h-1,4-oxazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +morpholine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +azepine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of oxepin rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +thiepin rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +4h-1,2-diazepine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +indene rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 2h-indene rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +benzofuran rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +isobenzofuran rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +benzo-b-thiophene rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of benzo-c-thiophene rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of indole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 3h-indole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1h-indole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +indazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +benzisoxazole rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of benzoxazole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of naphthalene rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +octahydronaphthalene rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +2h-1-benzopyran rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +2h-1-benzopyran-2-one rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +quinoline rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +isoquinoline rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +cinnoline rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of quinazoline rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,7-napththyridine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +1,5-napththridine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1,6-napthyridine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of anthracene rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of phenanthrene rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of phenalene rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +fluorene rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of carbazole rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +xanthene rings count | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of acridine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of norpinane rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of 7h-purine rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +number of steroid-ring-system rings | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is spiropentane ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is cyclopentane ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain furan rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is thiophene ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is pyrrole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain pyrazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,2-dithiole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,3-dithiole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is isoxazole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain oxazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is thiazole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is isothiazole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain benzene rin | 1.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 4h-pyran ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,2-dioxin ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain pyridine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain pyridazine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain pyrimidine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain pyrazine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is piperazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,2,4-triazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,2,3-triazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,4-oxazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain morpholine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain azepine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain oxepin rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is thiepin ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain indene rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is benzofuran ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is benzo-b-thiophene ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is benzo-c-thiophene ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain indole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is indazole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain benzisoxazole rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is benzoxazole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is naphthalene ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is octahydronaphthalene ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 2h-1-benzopyran ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is quinoline ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is isoquinoline ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain cinnoline rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain quinazoline rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,7-napththyridine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,5-napththridine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 1,6-napthyridine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain anthracene rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is phenalene ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is fluorene ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is carbazole ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain xanthene rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +does the molecule contain acridine rin | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is norpinane ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is 7h-purine ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +is steroid-ring-system ring present | 0.0000 | O=C(COc1cccccc1=O)c1ccccc1 +single bonds count | 8.0000 | N#CCC(=O)C(N)=O +number of double bonds | 2.0000 | N#CCC(=O)C(N)=O +total number of triple bonds | 1.0000 | N#CCC(=O)C(N)=O +number of quadruple bonds | 0.0000 | N#CCC(=O)C(N)=O +number of quintuple bonds | 0.0000 | N#CCC(=O)C(N)=O +number of hextuple bonds | 0.0000 | N#CCC(=O)C(N)=O +total number of one and a half bonds | 0.0000 | N#CCC(=O)C(N)=O +number of two and a half bonds | 0.0000 | N#CCC(=O)C(N)=O +three and a half bonds count | 0.0000 | N#CCC(=O)C(N)=O +four and a half bonds count | 0.0000 | N#CCC(=O)C(N)=O +total number of five and a half bonds | 0.0000 | N#CCC(=O)C(N)=O +aromatic bonds count | 0.0000 | N#CCC(=O)C(N)=O +number of ionic bonds | 0.0000 | N#CCC(=O)C(N)=O +hydrogen bonds count | 0.0000 | N#CCC(=O)C(N)=O +number of three-center bonds | 0.0000 | N#CCC(=O)C(N)=O +dative one-electron bonds count | 0.0000 | N#CCC(=O)C(N)=O +number of dative two-electron bonds | 0.0000 | N#CCC(=O)C(N)=O +number of zero-order bonds | 0.0000 | N#CCC(=O)C(N)=O +bonds count | 11.0000 | N#CCC(=O)C(N)=O +rotable bonds count | 2.0000 | N#CCC(=O)C(N)=O +valence electrons count | 42.0000 | N#CCC(=O)C(N)=O +molecular mass | 0.0307 | N#CCC(=O)C(N)=O +ratio of carbon atoms | 0.3333 | N#CCC(=O)C(N)=O +ratio of hydrogen atoms | 0.3333 | N#CCC(=O)C(N)=O +nitrogen atoms ratio | 0.1667 | N#CCC(=O)C(N)=O +ratio of oxygen atoms | 0.1667 | N#CCC(=O)C(N)=O +total number of carbon atoms | 4.0000 | N#CCC(=O)C(N)=O +hydrogen atoms count | 4.0000 | N#CCC(=O)C(N)=O +nitrogen atoms count | 2.0000 | N#CCC(=O)C(N)=O +oxygen atoms count | 2.0000 | N#CCC(=O)C(N)=O +total number of atoms | 12.0000 | N#CCC(=O)C(N)=O +hydrogen bond acceptors count | 3.0000 | N#CCC(=O)C(N)=O +total number of hydrogen bond donors | 1.0000 | N#CCC(=O)C(N)=O +first PMI | 0.0005 | N#CCC(=O)C(N)=O +2nd principal moments ratio | 0.0005 | N#CCC(=O)C(N)=O +third PMI | 0.0006 | N#CCC(=O)C(N)=O +asphericity of a molecule | 0.2421 | N#CCC(=O)C(N)=O +eccentricity of a molecule | 0.9828 | N#CCC(=O)C(N)=O +1st normalized principal moments ratio | 0.1848 | N#CCC(=O)C(N)=O +second normalized principal moments ratio | 0.8215 | N#CCC(=O)C(N)=O +radius of gyration of a molecule | 2.1430 | N#CCC(=O)C(N)=O +closeness to a perfect sphere | 0.0776 | N#CCC(=O)C(N)=O +unique canonical carbon rankings | 4.0000 | N#CCC(=O)C(N)=O +unique canonical hydrogen rankings | 2.0000 | N#CCC(=O)C(N)=O +unique canonical nitrogen rankings | 2.0000 | N#CCC(=O)C(N)=O +unique canonical oxygen rankings | 2.0000 | N#CCC(=O)C(N)=O +number of unique environments for phosphorus | 0.0000 | N#CCC(=O)C(N)=O +number of unique environments for sulfur | 0.0000 | N#CCC(=O)C(N)=O +number of unique environments for fluorine | 0.0000 | N#CCC(=O)C(N)=O +number of unique environments for chlorine | 0.0000 | N#CCC(=O)C(N)=O +unique canonical bromine rankings | 0.0000 | N#CCC(=O)C(N)=O +unique canonical iodine rankings | 0.0000 | N#CCC(=O)C(N)=O +carboxyl group count | 0.0000 | N#CCC(=O)C(N)=O +carbonyl group count | 2.0000 | N#CCC(=O)C(N)=O +number of ether groups | 0.0000 | N#CCC(=O)C(N)=O +alkanol group count | 0.0000 | N#CCC(=O)C(N)=O +number of HSR groups | 0.0000 | N#CCC(=O)C(N)=O +halogen group count | 0.0000 | N#CCC(=O)C(N)=O +number of amine groups | 0.0000 | N#CCC(=O)C(N)=O +amide group count | 1.0000 | N#CCC(=O)C(N)=O +ketone group count | 1.0000 | N#CCC(=O)C(N)=O +is carboxyl group present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain carbonyl group | 1.0000 | N#CCC(=O)C(N)=O +is ether group present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain alkanol group | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain thiol group | 0.0000 | N#CCC(=O)C(N)=O +is halogen group present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain amine group | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain amide group | 1.0000 | N#CCC(=O)C(N)=O +does the molecule contain ketone group | 1.0000 | N#CCC(=O)C(N)=O +number of cyclopropane rings | 0.0000 | N#CCC(=O)C(N)=O +spiropentane rings count | 0.0000 | N#CCC(=O)C(N)=O +cyclobutane rings count | 0.0000 | N#CCC(=O)C(N)=O +cyclopentane rings count | 0.0000 | N#CCC(=O)C(N)=O +number of furan rings | 0.0000 | N#CCC(=O)C(N)=O +number of thiophene rings | 0.0000 | N#CCC(=O)C(N)=O +pyrrole rings count | 0.0000 | N#CCC(=O)C(N)=O +2h-pyrrole rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 3h-pyrrole rings | 0.0000 | N#CCC(=O)C(N)=O +pyrazole rings count | 0.0000 | N#CCC(=O)C(N)=O +2h-imidazole rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 1,2,3-triazole rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1,2,4-triazole rings | 0.0000 | N#CCC(=O)C(N)=O +1,2-dithiole rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 1,3-dithiole rings | 0.0000 | N#CCC(=O)C(N)=O +number of 3h-1,2-oxathiole rings | 0.0000 | N#CCC(=O)C(N)=O +number of isoxazole rings | 0.0000 | N#CCC(=O)C(N)=O +oxazole rings count | 0.0000 | N#CCC(=O)C(N)=O +number of thiazole rings | 0.0000 | N#CCC(=O)C(N)=O +number of isothiazole rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1,2,3-oxadiazole rings | 0.0000 | N#CCC(=O)C(N)=O +1,2,4-oxadiazole rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 1,2,5-oxadiazole rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1,3,4-oxadiazole rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1,2,3,4-oxatriazole rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | N#CCC(=O)C(N)=O +3h-1,2,3-dioxazole rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 1,2,4-dioxazole rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1,3,2-dioxazole rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1,3,4-dioxazole rings | 0.0000 | N#CCC(=O)C(N)=O +5h-1,2,5-oxathiazole rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 1,3-oxathiole rings | 0.0000 | N#CCC(=O)C(N)=O +benzene rings count | 0.0000 | N#CCC(=O)C(N)=O +cyclohexane rings count | 0.0000 | N#CCC(=O)C(N)=O +2h-pyran rings count | 0.0000 | N#CCC(=O)C(N)=O +4h-pyran rings count | 0.0000 | N#CCC(=O)C(N)=O +2h-pyran-2-one rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 4h-pyran-4-one rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1,2-dioxin rings | 0.0000 | N#CCC(=O)C(N)=O +1,3-dioxin rings count | 0.0000 | N#CCC(=O)C(N)=O +pyridine rings count | 0.0000 | N#CCC(=O)C(N)=O +pyridazine rings count | 0.0000 | N#CCC(=O)C(N)=O +pyrimidine rings count | 0.0000 | N#CCC(=O)C(N)=O +number of pyrazine rings | 0.0000 | N#CCC(=O)C(N)=O +number of piperazine rings | 0.0000 | N#CCC(=O)C(N)=O +1,3,5-triazine rings count | 0.0000 | N#CCC(=O)C(N)=O +1,2,4-triazine rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 1,2,3-triazine rings | 0.0000 | N#CCC(=O)C(N)=O +number of 4h-1,2-oxazine rings | 0.0000 | N#CCC(=O)C(N)=O +number of 2h-1,3-oxazine rings | 0.0000 | N#CCC(=O)C(N)=O +number of 6h-1,3-oxazine rings | 0.0000 | N#CCC(=O)C(N)=O +number of 6h-1,2-oxazine rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1,4-oxazine rings | 0.0000 | N#CCC(=O)C(N)=O +number of 2h-1,2-oxazine rings | 0.0000 | N#CCC(=O)C(N)=O +4h-1,4-oxazine rings count | 0.0000 | N#CCC(=O)C(N)=O +1,2,5-oxathiazine rings count | 0.0000 | N#CCC(=O)C(N)=O +1,2,6-oxathiazine rings count | 0.0000 | N#CCC(=O)C(N)=O +1,2,4-oxadiazine rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 1,3,5-oxadiazine rings | 0.0000 | N#CCC(=O)C(N)=O +number of morpholine rings | 0.0000 | N#CCC(=O)C(N)=O +azepine rings count | 0.0000 | N#CCC(=O)C(N)=O +number of oxepin rings | 0.0000 | N#CCC(=O)C(N)=O +thiepin rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 4h-1,2-diazepine rings | 0.0000 | N#CCC(=O)C(N)=O +indene rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 2h-indene rings | 0.0000 | N#CCC(=O)C(N)=O +number of benzofuran rings | 0.0000 | N#CCC(=O)C(N)=O +number of isobenzofuran rings | 0.0000 | N#CCC(=O)C(N)=O +number of benzo-b-thiophene rings | 0.0000 | N#CCC(=O)C(N)=O +number of benzo-c-thiophene rings | 0.0000 | N#CCC(=O)C(N)=O +number of indole rings | 0.0000 | N#CCC(=O)C(N)=O +number of 3h-indole rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1h-indole rings | 0.0000 | N#CCC(=O)C(N)=O +cyclopenta-b-pyridine rings count | 0.0000 | N#CCC(=O)C(N)=O +pyrano-3,4-b--pyrrole rings count | 0.0000 | N#CCC(=O)C(N)=O +indazole rings count | 0.0000 | N#CCC(=O)C(N)=O +benzisoxazole rings count | 0.0000 | N#CCC(=O)C(N)=O +number of benzoxazole rings | 0.0000 | N#CCC(=O)C(N)=O +number of 2,1-benzisoxazole rings | 0.0000 | N#CCC(=O)C(N)=O +naphthalene rings count | 0.0000 | N#CCC(=O)C(N)=O +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | N#CCC(=O)C(N)=O +octahydronaphthalene rings count | 0.0000 | N#CCC(=O)C(N)=O +2h-1-benzopyran rings count | 0.0000 | N#CCC(=O)C(N)=O +2h-1-benzopyran-2-one rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 4h-1-benzopyran-4-one rings | 0.0000 | N#CCC(=O)C(N)=O +1h-2-benzopyran-1-one rings count | 0.0000 | N#CCC(=O)C(N)=O +3h-2-benzopyran-1-one rings count | 0.0000 | N#CCC(=O)C(N)=O +quinoline rings count | 0.0000 | N#CCC(=O)C(N)=O +isoquinoline rings count | 0.0000 | N#CCC(=O)C(N)=O +cinnoline rings count | 0.0000 | N#CCC(=O)C(N)=O +number of quinazoline rings | 0.0000 | N#CCC(=O)C(N)=O +1,8-napthyhridine rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 1,7-napththyridine rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1,5-napththridine rings | 0.0000 | N#CCC(=O)C(N)=O +number of 1,6-napthyridine rings | 0.0000 | N#CCC(=O)C(N)=O +2h-1,3-benzoxazine rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 2h-1,4-benzoxazine rings | 0.0000 | N#CCC(=O)C(N)=O +1h-2,3-benzoxazine rings count | 0.0000 | N#CCC(=O)C(N)=O +4h-3,1-benzoxazine rings count | 0.0000 | N#CCC(=O)C(N)=O +number of 2h-1,2-benzoxazine rings | 0.0000 | N#CCC(=O)C(N)=O +number of 4h-1,3-benzoxazine rings | 0.0000 | N#CCC(=O)C(N)=O +number of anthracene rings | 0.0000 | N#CCC(=O)C(N)=O +number of phenanthrene rings | 0.0000 | N#CCC(=O)C(N)=O +number of phenalene rings | 0.0000 | N#CCC(=O)C(N)=O +fluorene rings count | 0.0000 | N#CCC(=O)C(N)=O +carbazole rings count | 0.0000 | N#CCC(=O)C(N)=O +number of xanthene rings | 0.0000 | N#CCC(=O)C(N)=O +number of acridine rings | 0.0000 | N#CCC(=O)C(N)=O +number of norpinane rings | 0.0000 | N#CCC(=O)C(N)=O +number of 7h-purine rings | 0.0000 | N#CCC(=O)C(N)=O +number of steroid-ring-system rings | 0.0000 | N#CCC(=O)C(N)=O +is cyclopropane ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain spiropentane rin | 0.0000 | N#CCC(=O)C(N)=O +is cyclobutane ring present | 0.0000 | N#CCC(=O)C(N)=O +is cyclopentane ring present | 0.0000 | N#CCC(=O)C(N)=O +is furan ring present | 0.0000 | N#CCC(=O)C(N)=O +is thiophene ring present | 0.0000 | N#CCC(=O)C(N)=O +is pyrrole ring present | 0.0000 | N#CCC(=O)C(N)=O +is 2h-pyrrole ring present | 0.0000 | N#CCC(=O)C(N)=O +is 3h-pyrrole ring present | 0.0000 | N#CCC(=O)C(N)=O +is pyrazole ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 2h-imidazole rin | 0.0000 | N#CCC(=O)C(N)=O +is 1,2,3-triazole ring present | 0.0000 | N#CCC(=O)C(N)=O +is 1,2,4-triazole ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,2-dithiole rin | 0.0000 | N#CCC(=O)C(N)=O +is 1,3-dithiole ring present | 0.0000 | N#CCC(=O)C(N)=O +is 3h-1,2-oxathiole ring present | 0.0000 | N#CCC(=O)C(N)=O +is isoxazole ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain oxazole rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain thiazole rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain isothiazole rin | 0.0000 | N#CCC(=O)C(N)=O +is 1,2,3-oxadiazole ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | N#CCC(=O)C(N)=O +is 1,2,5-oxadiazole ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | N#CCC(=O)C(N)=O +is 1,2,3,5-oxatriazole ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | N#CCC(=O)C(N)=O +is 1,3,4-dioxazole ring present | 0.0000 | N#CCC(=O)C(N)=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | N#CCC(=O)C(N)=O +is 1,3-oxathiole ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain benzene rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain cyclohexane rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 2h-pyran rin | 0.0000 | N#CCC(=O)C(N)=O +is 4h-pyran ring present | 0.0000 | N#CCC(=O)C(N)=O +is 2h-pyran-2-one ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | N#CCC(=O)C(N)=O +is 1,2-dioxin ring present | 0.0000 | N#CCC(=O)C(N)=O +is 1,3-dioxin ring present | 0.0000 | N#CCC(=O)C(N)=O +is pyridine ring present | 0.0000 | N#CCC(=O)C(N)=O +is pyridazine ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain pyrimidine rin | 0.0000 | N#CCC(=O)C(N)=O +is pyrazine ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain piperazine rin | 0.0000 | N#CCC(=O)C(N)=O +is 1,3,5-triazine ring present | 0.0000 | N#CCC(=O)C(N)=O +is 1,2,4-triazine ring present | 0.0000 | N#CCC(=O)C(N)=O +is 1,2,3-triazine ring present | 0.0000 | N#CCC(=O)C(N)=O +is 4h-1,2-oxazine ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | N#CCC(=O)C(N)=O +is 6h-1,2-oxazine ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,4-oxazine rin | 0.0000 | N#CCC(=O)C(N)=O +is 2h-1,2-oxazine ring present | 0.0000 | N#CCC(=O)C(N)=O +is 4h-1,4-oxazine ring present | 0.0000 | N#CCC(=O)C(N)=O +is 1,2,5-oxathiazine ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain morpholine rin | 0.0000 | N#CCC(=O)C(N)=O +is azepine ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain oxepin rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain thiepin rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | N#CCC(=O)C(N)=O +is indene ring present | 0.0000 | N#CCC(=O)C(N)=O +is 2h-indene ring present | 0.0000 | N#CCC(=O)C(N)=O +is benzofuran ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain isobenzofuran rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain benzo-c-thiophene rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain indole rin | 0.0000 | N#CCC(=O)C(N)=O +is 3h-indole ring present | 0.0000 | N#CCC(=O)C(N)=O +is 1h-indole ring present | 0.0000 | N#CCC(=O)C(N)=O +is cyclopenta-b-pyridine ring present | 0.0000 | N#CCC(=O)C(N)=O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | N#CCC(=O)C(N)=O +is indazole ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain benzisoxazole rin | 0.0000 | N#CCC(=O)C(N)=O +is benzoxazole ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | N#CCC(=O)C(N)=O +is naphthalene ring present | 0.0000 | N#CCC(=O)C(N)=O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain octahydronaphthalene rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | N#CCC(=O)C(N)=O +is 2h-1-benzopyran-2-one ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | N#CCC(=O)C(N)=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | N#CCC(=O)C(N)=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain quinoline rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain isoquinoline rin | 0.0000 | N#CCC(=O)C(N)=O +is cinnoline ring present | 0.0000 | N#CCC(=O)C(N)=O +is quinazoline ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,7-napththyridine rin | 0.0000 | N#CCC(=O)C(N)=O +is 1,5-napththridine ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | N#CCC(=O)C(N)=O +is 2h-1,4-benzoxazine ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | N#CCC(=O)C(N)=O +is 4h-3,1-benzoxazine ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | N#CCC(=O)C(N)=O +is 4h-1,3-benzoxazine ring present | 0.0000 | N#CCC(=O)C(N)=O +is anthracene ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain phenanthrene rin | 0.0000 | N#CCC(=O)C(N)=O +is phenalene ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain fluorene rin | 0.0000 | N#CCC(=O)C(N)=O +is carbazole ring present | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain xanthene rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain acridine rin | 0.0000 | N#CCC(=O)C(N)=O +does the molecule contain norpinane rin | 0.0000 | N#CCC(=O)C(N)=O +is 7h-purine ring present | 0.0000 | N#CCC(=O)C(N)=O +is steroid-ring-system ring present | 0.0000 | N#CCC(=O)C(N)=O +number of single bonds | 25.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +total number of double bonds | 2.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +triple bonds count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +total number of quadruple bonds | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of quintuple bonds | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of hextuple bonds | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +one and a half bonds count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of two and a half bonds | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of three and a half bonds | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of four and a half bonds | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +five and a half bonds count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +aromatic bonds count | 17.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of ionic bonds | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +hydrogen bonds count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +total number of three-center bonds | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +dative one-electron bonds count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +total number of dative two-electron bonds | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of zero-order bonds | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +total number of bonds | 44.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +rotable bonds count | 5.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +valence electrons count | 126.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +mass of a molecule | 0.0955 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +carbon atoms ratio | 0.4762 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +ratio of hydrogen atoms | 0.4048 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +percent of nitrogen atoms | 0.0476 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +percent of oxygen atoms | 0.0476 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of carbon atoms | 20.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +total number of hydrogen atoms | 17.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of nitrogen atoms | 2.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of oxygen atoms | 2.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +total number of atoms | 42.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +hydrogen bond acceptors count | 2.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +total number of hydrogen bond donors | 2.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1st principal moments ratio | 0.0029 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +second principal moments ratio (PMI) | 0.0115 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +2nd principal moments ratio (PMI) | 0.0116 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +the geometric deviation of a TRISO particle from a perfect sphere | 0.7429 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +eccentricity of a molecule | 0.9983 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1st normalized principal moments ratio | 0.0585 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +2nd normalized principal moments ratio | 0.9814 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +root-mean-square distance of the atoms from its center of mass | 5.3401 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +spherocity index of a molecule | 0.0656 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of unique environments for carbon | 20.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +unique canonical hydrogen rankings | 15.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of unique environments for nitrogen | 2.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +unique canonical oxygen rankings | 2.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of unique environments for phosphorus | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of unique environments for sulfur | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of unique environments for fluorine | 1.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of unique environments for chlorine | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of unique environments for bromine | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +unique canonical iodine rankings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of carboxyl groups | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +carbonyl group count | 2.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of C4H10O groups | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +alkanol group count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of HSR groups | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +halogen group count | 1.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +amine group count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +amide group count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of ketone groups | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is carboxyl group present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain carbonyl group | 1.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain ether group | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain alkanol group | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is thiol group present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain halogen group | 1.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is amine group present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain amide group | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is ketone group present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +cyclopropane rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of spiropentane rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +cyclobutane rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +cyclopentane rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of furan rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of thiophene rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +pyrrole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +2h-pyrrole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 3h-pyrrole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +pyrazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +2h-imidazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,2,3-triazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,2,4-triazole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,2-dithiole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,3-dithiole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +3h-1,2-oxathiole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +isoxazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +oxazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +thiazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +isothiazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,2,4-oxadiazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,2,5-oxadiazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,3,4-oxadiazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,2,4-dioxazole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,3,2-dioxazole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,3,4-dioxazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,3-oxathiole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +benzene rings count | 3.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +cyclohexane rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +2h-pyran rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +4h-pyran rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +2h-pyran-2-one rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 4h-pyran-4-one rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,2-dioxin rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,3-dioxin rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +pyridine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +pyridazine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +pyrimidine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +pyrazine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of piperazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,3,5-triazine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,2,4-triazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,2,3-triazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +4h-1,2-oxazine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 2h-1,3-oxazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 6h-1,3-oxazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 6h-1,2-oxazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,4-oxazine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 2h-1,2-oxazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 4h-1,4-oxazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,2,4-oxadiazine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of morpholine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of azepine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +oxepin rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +thiepin rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 4h-1,2-diazepine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +indene rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 2h-indene rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +benzofuran rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of isobenzofuran rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of benzo-b-thiophene rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +benzo-c-thiophene rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +indole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 3h-indole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1h-indole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +cyclopenta-b-pyridine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +indazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +benzisoxazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +benzoxazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 2,1-benzisoxazole rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +naphthalene rings count | 1.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of octahydronaphthalene rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 2h-1-benzopyran rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of quinoline rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +isoquinoline rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +cinnoline rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +quinazoline rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,8-napthyhridine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,7-napththyridine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 1,5-napththridine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1,6-napthyridine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +2h-1,3-benzoxazine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +1h-2,3-benzoxazine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +2h-1,2-benzoxazine rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of anthracene rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +phenanthrene rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of phenalene rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of fluorene rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +carbazole rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +xanthene rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of acridine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +norpinane rings count | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of 7h-purine rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of steroid-ring-system rings | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is cyclopropane ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain spiropentane rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is cyclobutane ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is cyclopentane ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is furan ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is thiophene ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is pyrrole ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain pyrazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 2h-imidazole ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is isoxazole ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is oxazole ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain thiazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is isothiazole ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 1,3,4-dioxazole ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain benzene rin | 1.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is cyclohexane ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 2h-pyran ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 4h-pyran rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 4h-pyran-4-one ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 1,2-dioxin ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is pyridine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain pyridazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain pyrimidine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is pyrazine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is piperazine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 1,2,4-triazine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 6h-1,3-oxazine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 6h-1,2-oxazine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 1,4-oxazine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain morpholine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain azepine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain oxepin rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain thiepin rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain indene rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 2h-indene rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is benzofuran ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain isobenzofuran rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain indole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 3h-indole ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1h-indole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain indazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain benzisoxazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain benzoxazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is naphthalene ring present | 1.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is octahydronaphthalene ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is quinoline ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain isoquinoline rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain cinnoline rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is quinazoline ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 1,8-napthyhridine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 1,7-napththyridine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 1,6-napthyridine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is anthracene ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is phenanthrene ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is phenalene ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain fluorene rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain carbazole rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain xanthene rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is acridine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is norpinane ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +is 7h-purine ring present | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F +number of single bonds | 19.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +double bonds count | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of triple bonds | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +quadruple bonds count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +total number of quintuple bonds | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +hextuple bonds count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +total number of one and a half bonds | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +total number of two and a half bonds | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +three and a half bonds count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of four and a half bonds | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +five and a half bonds count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of aromatic bonds | 16.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +total number of ionic bonds | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of hydrogen bonds | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +total number of three-center bonds | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of dative one-electron bonds | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +total number of dative two-electron bonds | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +zero-order bonds count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +total number of bonds | 36.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +rotable bonds count | 5.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +valence electrons count | 112.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +molecular weight | 0.0947 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +carbon atoms ratio | 0.4412 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +hydrogen atoms ratio | 0.3529 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +percent of nitrogen atoms | 0.0882 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +percent of oxygen atoms | 0.0294 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of carbon atoms | 15.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +total number of hydrogen atoms | 12.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +nitrogen atoms count | 3.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of oxygen atoms | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +atoms count | 34.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of hydrogen bond acceptors | 5.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of hydrogen bond donors | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1st principal moments ratio | 0.0072 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +second principal moments ratio (PMI) | 0.0058 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +third PMI | 0.0067 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.7148 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +eccentricity | 0.9684 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1st normalized principal moments ratio | 0.2494 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +second normalized principal moments ratio | 0.8664 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +root-mean-square distance of the atoms from its center of mass | 4.1519 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +closeness to a perfect sphere | 0.2135 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of unique environments for carbon | 13.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +unique canonical hydrogen rankings | 8.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +unique canonical nitrogen rankings | 3.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of unique environments for oxygen | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of unique environments for phosphorus | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of unique environments for sulfur | 2.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +unique canonical fluorine rankings | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +unique canonical chlorine rankings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of unique environments for bromine | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +unique canonical iodine rankings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of carboxyl groups | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +carbonyl group count | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +ether group count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +alkanol group count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +thiol group count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +halogen group count | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +amine group count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +amide group count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +ketone group count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is carboxyl group present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is carbonyl group present | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is ether group present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is alkanol group present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain thiol group | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain halogen group | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is amine group present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is amide group present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is ketone group present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +cyclopropane rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of spiropentane rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of cyclobutane rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of cyclopentane rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +furan rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of thiophene rings | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of pyrrole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 2h-pyrrole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 3h-pyrrole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of pyrazole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +2h-imidazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,2,3-triazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,2,4-triazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,2-dithiole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,3-dithiole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +isoxazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +oxazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +thiazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of isothiazole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,2,4-dioxazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,3,2-dioxazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,3,4-dioxazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,3-oxathiole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of benzene rings | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of cyclohexane rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 2h-pyran rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 4h-pyran rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +2h-pyran-2-one rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,2-dioxin rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,3-dioxin rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +pyridine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of pyridazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +pyrimidine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +pyrazine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of piperazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,3,5-triazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,2,4-triazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,2,3-triazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +6h-1,3-oxazine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +6h-1,2-oxazine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,4-oxazine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +4h-1,4-oxazine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of morpholine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of azepine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of oxepin rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of thiepin rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +4h-1,2-diazepine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +indene rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 2h-indene rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of benzofuran rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +isobenzofuran rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +benzo-b-thiophene rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +benzo-c-thiophene rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of indole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +3h-indole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1h-indole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +indazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +benzisoxazole rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of benzoxazole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +naphthalene rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +octahydronaphthalene rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of quinoline rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of isoquinoline rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of cinnoline rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +quinazoline rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,8-napthyhridine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,7-napththyridine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 1,5-napththridine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1,6-napthyridine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 4h-1,3-benzoxazine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +anthracene rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of phenanthrene rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +phenalene rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +fluorene rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of carbazole rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of xanthene rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of acridine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +norpinane rings count | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of 7h-purine rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of steroid-ring-system rings | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain spiropentane rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is furan ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is thiophene ring present | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is pyrrole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 2h-pyrrole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is pyrazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,2,4-triazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,2-dithiole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is isoxazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain oxazole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is thiazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain isothiazole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is benzene ring present | 1.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,2-dioxin ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,3-dioxin ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain pyridine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain pyridazine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is pyrimidine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is pyrazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain piperazine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,2,3-triazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,4-oxazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain morpholine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is azepine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain oxepin rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is thiepin ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain indene rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 2h-indene ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is benzofuran ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is isobenzofuran ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is benzo-b-thiophene ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is benzo-c-thiophene ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain indole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 3h-indole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1h-indole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain indazole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is benzisoxazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is benzoxazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is naphthalene ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is octahydronaphthalene ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 2h-1-benzopyran ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is quinoline ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain cinnoline rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is quinazoline ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 1,6-napthyridine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain anthracene rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain phenalene rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain fluorene rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is carbazole ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is xanthene ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is acridine ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is norpinane ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +is steroid-ring-system ring present | 0.0000 | O=C(Cc1cccs1)Nc1nnc(Cc2ccc(F)cc2)s1 +number of single bonds | 21.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +double bonds count | 3.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of triple bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of quadruple bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of quintuple bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of hextuple bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +one and a half bonds count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of two and a half bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of three and a half bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +four and a half bonds count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of five and a half bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of aromatic bonds | 17.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of ionic bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of hydrogen bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of three-center bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of dative one-electron bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of dative two-electron bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of zero-order bonds | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of bonds | 41.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of rotable bonds | 5.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of valence electrons | 132.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +molecular mass | 0.1060 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +percent of carbon atoms | 0.4359 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +hydrogen atoms ratio | 0.3333 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +percent of nitrogen atoms | 0.1026 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +percent of oxygen atoms | 0.1026 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of carbon atoms | 17.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +hydrogen atoms count | 13.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of nitrogen atoms | 4.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +oxygen atoms count | 4.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of atoms | 39.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +total number of hydrogen bond acceptors | 6.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of hydrogen bond donors | 1.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1st principal moments ratio | 0.0084 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +2nd principal moments ratio | 0.0040 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +2nd principal moments ratio (PMI) | 0.0049 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +the deviation of a surface or object from a perfect sphere | 0.7150 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +eccentricity | 0.9177 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1st normalized principal moments ratio | 0.3973 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +2nd normalized principal moments ratio | 0.8104 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +RMS distance of the molecule's atoms from its center of mass | 3.4307 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +spherocity index | 0.4191 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of unique environments for carbon | 15.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +unique canonical hydrogen rankings | 9.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of unique environments for nitrogen | 4.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of unique environments for oxygen | 4.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +unique canonical phosphorus rankings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +unique canonical sulfur rankings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of unique environments for fluorine | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of unique environments for chlorine | 1.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +unique canonical bromine rankings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +unique canonical iodine rankings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of carboxyl groups | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +carbonyl group count | 1.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of ether groups | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +alkanol group count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +thiol group count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of halogen groups | 1.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +amine group count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +amide group count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of ketone groups | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain carboxyl group | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is carbonyl group present | 1.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain ether group | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain alkanol group | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is thiol group present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is halogen group present | 1.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is amine group present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain amide group | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain ketone group | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +cyclopropane rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +spiropentane rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +cyclobutane rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of cyclopentane rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of furan rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of thiophene rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +pyrrole rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 2h-pyrrole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +3h-pyrrole rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of pyrazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 2h-imidazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,2,3-triazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,2,4-triazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1,2-dithiole rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,3-dithiole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +isoxazole rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of oxazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +thiazole rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of isothiazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1,2,5-oxadiazole rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1,3,4-dioxazole rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,3-oxathiole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of benzene rings | 2.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +cyclohexane rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 2h-pyran rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +4h-pyran rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +2h-pyran-2-one rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +4h-pyran-4-one rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1,2-dioxin rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1,3-dioxin rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +pyridine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +pyridazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +pyrimidine rings count | 1.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +pyrazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +piperazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1,3,5-triazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1,2,4-triazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,2,3-triazine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +4h-1,2-oxazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +2h-1,3-oxazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +6h-1,3-oxazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,4-oxazine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +4h-1,4-oxazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +morpholine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +azepine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +oxepin rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of thiepin rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +4h-1,2-diazepine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of indene rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 2h-indene rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +benzofuran rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +isobenzofuran rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of benzo-b-thiophene rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +benzo-c-thiophene rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of indole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 3h-indole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1h-indole rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of indazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +benzisoxazole rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of benzoxazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of naphthalene rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of octahydronaphthalene rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +2h-1-benzopyran rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of quinoline rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of isoquinoline rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +cinnoline rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +quinazoline rings count | 1.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,7-napththyridine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1,5-napththridine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +1,6-napthyridine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +anthracene rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of phenanthrene rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +phenalene rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of fluorene rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +carbazole rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of xanthene rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of acridine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of norpinane rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of 7h-purine rings | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +steroid-ring-system rings count | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain spiropentane rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain cyclopentane rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain furan rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain thiophene rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is pyrrole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 3h-pyrrole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain pyrazole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,2,3-triazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,2-dithiole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,3-dithiole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain isoxazole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is oxazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is thiazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain isothiazole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,3-oxathiole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain benzene rin | 1.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is cyclohexane ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,2-dioxin ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,3-dioxin ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain pyridine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is pyridazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is pyrimidine ring present | 1.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain pyrazine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is piperazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,4-oxazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain morpholine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain azepine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is oxepin ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is thiepin ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is indene ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is benzofuran ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is isobenzofuran ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is benzo-c-thiophene ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain indole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 3h-indole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1h-indole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is indazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is benzisoxazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is benzoxazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain naphthalene rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is octahydronaphthalene ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is quinoline ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is cinnoline ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain quinazoline rin | 1.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1,6-napthyridine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain anthracene rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain phenalene rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain fluorene rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is carbazole ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is xanthene ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is acridine ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain norpinane rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +is steroid-ring-system ring present | 0.0000 | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1 +number of single bonds | 34.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +double bonds count | 3.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of triple bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +total number of quadruple bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of quintuple bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of hextuple bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of one and a half bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +total number of two and a half bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +three and a half bonds count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +total number of four and a half bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +total number of five and a half bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +aromatic bonds count | 12.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of ionic bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of hydrogen bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of three-center bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of dative one-electron bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of dative two-electron bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +total number of zero-order bonds | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +total number of bonds | 49.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +total number of rotable bonds | 6.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of valence electrons | 152.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +mass of a molecule | 0.1155 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +carbon atoms ratio | 0.4255 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +ratio of hydrogen atoms | 0.3830 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +percent of nitrogen atoms | 0.0638 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +oxygen atoms ratio | 0.0638 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +carbon atoms count | 20.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +total number of hydrogen atoms | 18.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +total number of nitrogen atoms | 3.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of oxygen atoms | 3.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of atoms | 47.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of hydrogen bond acceptors | 3.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of hydrogen bond donors | 1.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +first PMI | 0.0077 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +second PMI | 0.0102 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +third PMI | 0.0106 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +the deviation of a surface or object from a perfect sphere | 0.6123 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +eccentricity | 0.9857 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +first normalized principal moments ratio | 0.1683 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +second NPR | 0.9589 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +RMS distance of the molecule's atoms from its center of mass | 4.7467 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +closeness to a perfect sphere | 0.1798 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +unique canonical carbon rankings | 18.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +unique canonical hydrogen rankings | 11.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of unique environments for nitrogen | 3.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of unique environments for oxygen | 3.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +unique canonical phosphorus rankings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of unique environments for sulfur | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of unique environments for fluorine | 1.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of unique environments for chlorine | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +unique canonical bromine rankings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of unique environments for iodine | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +carboxyl group count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of CO groups | 3.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +ether group count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +alkanol group count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +thiol group count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of halogen groups | 3.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of amine groups | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +amide group count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of ketone groups | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain carboxyl group | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain carbonyl group | 1.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is ether group present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain alkanol group | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain thiol group | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is halogen group present | 1.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is amine group present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain amide group | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is ketone group present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of cyclopropane rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +spiropentane rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +cyclobutane rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +cyclopentane rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of furan rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of thiophene rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of pyrrole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 2h-pyrrole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +3h-pyrrole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of pyrazole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 2h-imidazole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,2,3-triazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,2,4-triazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,2-dithiole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,3-dithiole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of isoxazole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of oxazole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +thiazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +isothiazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,2,4-oxadiazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,3,2-dioxazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,3,4-dioxazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,3-oxathiole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +benzene rings count | 2.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of cyclohexane rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +2h-pyran rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 4h-pyran rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,2-dioxin rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,3-dioxin rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +pyridine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of pyridazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of pyrimidine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of pyrazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of piperazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,3,5-triazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,2,4-triazine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,2,3-triazine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +4h-1,2-oxazine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +2h-1,3-oxazine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +6h-1,2-oxazine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,4-oxazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +2h-1,2-oxazine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +4h-1,4-oxazine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1,3,5-oxadiazine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of morpholine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of azepine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of oxepin rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +thiepin rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +4h-1,2-diazepine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +indene rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 2h-indene rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +benzofuran rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of isobenzofuran rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of benzo-b-thiophene rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of benzo-c-thiophene rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of indole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 3h-indole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1h-indole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +indazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of benzisoxazole rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +benzoxazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +2,1-benzisoxazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of naphthalene rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of octahydronaphthalene rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 2h-1-benzopyran rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of quinoline rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of isoquinoline rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of cinnoline rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of quinazoline rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,7-napththyridine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,5-napththridine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of anthracene rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of phenanthrene rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of phenalene rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +fluorene rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +carbazole rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of xanthene rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +acridine rings count | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of norpinane rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of 7h-purine rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of steroid-ring-system rings | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is cyclopropane ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain spiropentane rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain cyclobutane rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is cyclopentane ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is furan ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is thiophene ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain pyrrole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain pyrazole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 2h-imidazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,2-dithiole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain isoxazole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain oxazole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is thiazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is isothiazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,3-oxathiole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is benzene ring present | 1.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 4h-pyran ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,3-dioxin ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is pyridine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain pyridazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is pyrimidine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is pyrazine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain piperazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,3,5-triazine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,2,3-triazine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain morpholine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is azepine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain oxepin rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain thiepin rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain indene rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is benzofuran ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is isobenzofuran ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is benzo-b-thiophene ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain indole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1h-indole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is indazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is benzisoxazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain benzoxazole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is naphthalene ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is octahydronaphthalene ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is quinoline ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain isoquinoline rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is cinnoline ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is quinazoline ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1,6-napthyridine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is anthracene ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain phenalene rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is fluorene ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is carbazole ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is xanthene ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is acridine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain norpinane rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +is 7h-purine ring present | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1 +number of single bonds | 12.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of double bonds | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of triple bonds | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of quadruple bonds | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of quintuple bonds | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of hextuple bonds | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +one and a half bonds count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +two and a half bonds count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of three and a half bonds | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +four and a half bonds count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +five and a half bonds count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +aromatic bonds count | 14.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of ionic bonds | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +hydrogen bonds count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of three-center bonds | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of dative one-electron bonds | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of dative two-electron bonds | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of zero-order bonds | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +bonds count | 26.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of rotable bonds | 1.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of valence electrons | 90.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +molecular mass | 0.0780 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +percent of carbon atoms | 0.3600 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +hydrogen atoms ratio | 0.3200 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +ratio of nitrogen atoms | 0.0800 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +percent of oxygen atoms | 0.1600 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of carbon atoms | 9.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of hydrogen atoms | 8.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of nitrogen atoms | 2.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +oxygen atoms count | 4.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +atoms count | 25.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of hydrogen bond acceptors | 5.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of hydrogen bond donors | 2.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +first principal moments ratio | 0.0016 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +2nd principal moments ratio | 0.0012 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +third PMI | 0.0014 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +the geometric deviation of a TRISO particle from a perfect sphere | 0.4218 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +eccentricity | 0.9637 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +first NPR | 0.2669 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +2nd normalized principal moments ratio | 0.8128 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +RMS distance of the molecule's atoms from its center of mass | 2.0773 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +closeness to a perfect sphere | 0.0533 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of unique environments for carbon | 9.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of unique environments for hydrogen | 8.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +unique canonical nitrogen rankings | 2.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +unique canonical oxygen rankings | 2.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of unique environments for phosphorus | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +unique canonical sulfur rankings | 1.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +unique canonical fluorine rankings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of unique environments for chlorine | 1.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +unique canonical bromine rankings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of unique environments for iodine | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of CHO2 groups | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of carbonyl groups | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +ether group count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +alkanol group count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of thiol groups | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of halogen groups | 1.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of amine groups | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of amide groups | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +ketone group count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is carboxyl group present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is carbonyl group present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is ether group present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain alkanol group | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain thiol group | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is halogen group present | 1.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is amine group present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain amide group | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain ketone group | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +cyclopropane rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +spiropentane rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +cyclobutane rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of cyclopentane rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +furan rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +thiophene rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of pyrrole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +2h-pyrrole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 3h-pyrrole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +pyrazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +2h-imidazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,2,3-triazole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1,2,4-triazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1,2-dithiole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,3-dithiole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +3h-1,2-oxathiole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of isoxazole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of oxazole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +thiazole rings count | 1.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +isothiazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,2,3-oxadiazole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,2,4-oxadiazole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1,2,5-oxadiazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,3,4-oxadiazole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1,2,3,4-oxatriazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1,2,3,5-oxatriazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +3h-1,2,3-dioxazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1,2,4-dioxazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,3,2-dioxazole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,3,4-dioxazole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +5h-1,2,5-oxathiazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,3-oxathiole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +benzene rings count | 1.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +cyclohexane rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 2h-pyran rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 4h-pyran rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 2h-pyran-2-one rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 4h-pyran-4-one rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,2-dioxin rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1,3-dioxin rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +pyridine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +pyridazine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of pyrimidine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +pyrazine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +piperazine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,3,5-triazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1,2,4-triazine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,2,3-triazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 4h-1,2-oxazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 2h-1,3-oxazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +6h-1,3-oxazine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 6h-1,2-oxazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,4-oxazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 2h-1,2-oxazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +4h-1,4-oxazine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1,2,5-oxathiazine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1,2,6-oxathiazine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,2,4-oxadiazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,3,5-oxadiazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of morpholine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +azepine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of oxepin rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +thiepin rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +4h-1,2-diazepine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of indene rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +2h-indene rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +benzofuran rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +isobenzofuran rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +benzo-b-thiophene rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +benzo-c-thiophene rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +indole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 3h-indole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1h-indole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +cyclopenta-b-pyridine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of indazole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +benzisoxazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +benzoxazole rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 2,1-benzisoxazole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of naphthalene rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of octahydronaphthalene rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 2h-1-benzopyran rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 2h-1-benzopyran-2-one rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 4h-1-benzopyran-4-one rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1h-2-benzopyran-1-one rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +3h-2-benzopyran-1-one rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of quinoline rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of isoquinoline rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +cinnoline rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +quinazoline rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +1,8-napthyhridine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,7-napththyridine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,5-napththridine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1,6-napthyridine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 2h-1,3-benzoxazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +2h-1,4-benzoxazine rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 1h-2,3-benzoxazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 4h-3,1-benzoxazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 2h-1,2-benzoxazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 4h-1,3-benzoxazine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +anthracene rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +phenanthrene rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +phenalene rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +fluorene rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of carbazole rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of xanthene rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of acridine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +norpinane rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +number of 7h-purine rings | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +steroid-ring-system rings count | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain cyclopropane rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain spiropentane rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain cyclobutane rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain cyclopentane rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain furan rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain thiophene rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is pyrrole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 2h-pyrrole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 3h-pyrrole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is pyrazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 2h-imidazole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,2,3-triazole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,2,4-triazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,2-dithiole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,3-dithiole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain isoxazole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is oxazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is thiazole ring present | 1.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain isothiazole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,2,3-oxadiazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,2,4-oxadiazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,3,4-oxadiazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,2,4-dioxazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,3,2-dioxazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,3,4-dioxazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,3-oxathiole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain benzene rin | 1.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is cyclohexane ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 2h-pyran rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 4h-pyran ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 2h-pyran-2-one ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,2-dioxin rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,3-dioxin rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is pyridine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is pyridazine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain pyrimidine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain pyrazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain piperazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,3,5-triazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,2,4-triazine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,2,3-triazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 4h-1,2-oxazine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 2h-1,3-oxazine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 6h-1,2-oxazine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,4-oxazine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 2h-1,2-oxazine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,2,5-oxathiazine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is morpholine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is azepine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is oxepin ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is thiepin ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain indene rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 2h-indene ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is benzofuran ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain isobenzofuran rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain benzo-b-thiophene rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain benzo-c-thiophene rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is indole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 3h-indole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1h-indole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is cyclopenta-b-pyridine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is indazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain benzisoxazole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is benzoxazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is naphthalene ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is octahydronaphthalene ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 2h-1-benzopyran ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 3h-2-benzopyran-1-one ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is quinoline ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain isoquinoline rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is cinnoline ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain quinazoline rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,7-napththyridine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,5-napththridine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1,6-napthyridine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 2h-1,3-benzoxazine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 4h-3,1-benzoxazine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is anthracene ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain phenanthrene rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +does the molecule contain phenalene rin | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is fluorene ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is carbazole ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is xanthene ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is acridine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is norpinane ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is 7h-purine ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +is steroid-ring-system ring present | 0.0000 | [O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 +total number of single bonds | 39.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +double bonds count | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +triple bonds count | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of quadruple bonds | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +quintuple bonds count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +hextuple bonds count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +one and a half bonds count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of two and a half bonds | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of three and a half bonds | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of four and a half bonds | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of five and a half bonds | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of aromatic bonds | 11.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of ionic bonds | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of hydrogen bonds | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of three-center bonds | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +dative one-electron bonds count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of dative two-electron bonds | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of zero-order bonds | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +bonds count | 52.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of rotable bonds | 6.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of valence electrons | 154.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +mass of a molecule | 0.1158 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +percent of carbon atoms | 0.4200 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +percent of hydrogen atoms | 0.4200 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +nitrogen atoms ratio | 0.0400 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +percent of oxygen atoms | 0.0600 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of carbon atoms | 21.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of hydrogen atoms | 21.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of nitrogen atoms | 2.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of oxygen atoms | 3.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of atoms | 50.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of hydrogen bond acceptors | 4.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +total number of hydrogen bond donors | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +first PMI | 0.0087 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +second PMI | 0.0113 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +third PMI | 0.0119 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.6948 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +eccentricity | 0.9855 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +first NPR | 0.1700 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +2nd normalized principal moments ratio | 0.9377 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +RMS distance of the molecule's atoms from its center of mass | 5.0089 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +spherocity index of a molecule | 0.2126 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of unique environments for carbon | 19.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of unique environments for hydrogen | 12.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of unique environments for nitrogen | 2.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of unique environments for oxygen | 3.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +unique canonical phosphorus rankings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of unique environments for sulfur | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of unique environments for fluorine | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of unique environments for chlorine | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +unique canonical bromine rankings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +unique canonical iodine rankings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of CHO2 groups | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of carbonyl groups | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of C4H10O groups | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +alkanol group count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of HSR groups | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of halogen groups | 3.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +amine group count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +amide group count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of ketone groups | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain carboxyl group | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain carbonyl group | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain ether group | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is alkanol group present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is thiol group present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain halogen group | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain amine group | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain amide group | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is ketone group present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +cyclopropane rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +spiropentane rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of cyclobutane rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +cyclopentane rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +furan rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +thiophene rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of pyrrole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 2h-pyrrole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 3h-pyrrole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +pyrazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 2h-imidazole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,2,3-triazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,2,4-triazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,2-dithiole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,3-dithiole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +3h-1,2-oxathiole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +isoxazole rings count | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of oxazole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +thiazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +isothiazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,2,3-oxadiazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,2,4-oxadiazole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,2,5-oxadiazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,3,4-oxadiazole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +3h-1,2,3-dioxazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,2,4-dioxazole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,3,2-dioxazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,3,4-dioxazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,3-oxathiole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of benzene rings | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of cyclohexane rings | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +2h-pyran rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 4h-pyran rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 2h-pyran-2-one rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +4h-pyran-4-one rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,2-dioxin rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,3-dioxin rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +pyridine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +pyridazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +pyrimidine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +pyrazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +piperazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,3,5-triazine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,2,4-triazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,2,3-triazine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +4h-1,2-oxazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +2h-1,3-oxazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +6h-1,3-oxazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +6h-1,2-oxazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,4-oxazine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +2h-1,2-oxazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 4h-1,4-oxazine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,2,5-oxathiazine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,2,6-oxathiazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,2,4-oxadiazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +1,3,5-oxadiazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of morpholine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +azepine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of oxepin rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +thiepin rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 4h-1,2-diazepine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +indene rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 2h-indene rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +benzofuran rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of isobenzofuran rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of benzo-b-thiophene rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +benzo-c-thiophene rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +indole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 3h-indole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1h-indole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +cyclopenta-b-pyridine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +indazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of benzisoxazole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of benzoxazole rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +2,1-benzisoxazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +naphthalene rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of octahydronaphthalene rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +2h-1-benzopyran rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +2h-1-benzopyran-2-one rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +4h-1-benzopyran-4-one rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of quinoline rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of isoquinoline rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +cinnoline rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of quinazoline rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,8-napthyhridine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,7-napththyridine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,5-napththridine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1,6-napthyridine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +2h-1,3-benzoxazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +2h-1,4-benzoxazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 1h-2,3-benzoxazine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 4h-3,1-benzoxazine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +2h-1,2-benzoxazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +4h-1,3-benzoxazine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of anthracene rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of phenanthrene rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +phenalene rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +fluorene rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +carbazole rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of xanthene rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +acridine rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +norpinane rings count | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of 7h-purine rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +number of steroid-ring-system rings | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is cyclopropane ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain spiropentane rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain cyclobutane rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is cyclopentane ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain furan rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is thiophene ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain pyrrole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 2h-pyrrole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 3h-pyrrole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is pyrazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 2h-imidazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,2,3-triazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 3h-1,2-oxathiole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is isoxazole ring present | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is oxazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is thiazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain isothiazole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,2,4-oxadiazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,3,4-oxadiazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,2,4-dioxazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,3,2-dioxazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,3,4-dioxazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain benzene rin | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is cyclohexane ring present | 1.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 2h-pyran rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 4h-pyran rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 2h-pyran-2-one ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 4h-pyran-4-one ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,2-dioxin rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,3-dioxin ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is pyridine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is pyridazine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is pyrimidine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain pyrazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is piperazine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,3,5-triazine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,2,4-triazine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 4h-1,2-oxazine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 2h-1,3-oxazine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,4-oxazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 2h-1,2-oxazine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is morpholine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain azepine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain oxepin rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain thiepin rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain indene rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 2h-indene rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is benzofuran ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain isobenzofuran rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is benzo-c-thiophene ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain indole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 3h-indole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1h-indole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain indazole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain benzisoxazole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is benzoxazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 2,1-benzisoxazole ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is naphthalene ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is octahydronaphthalene ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 2h-1-benzopyran ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is quinoline ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is isoquinoline ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain cinnoline rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is quinazoline ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,7-napththyridine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1,5-napththridine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 1,6-napthyridine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is 2h-1,2-benzoxazine ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is anthracene ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is phenanthrene ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain phenalene rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is fluorene ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain carbazole rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is xanthene ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain acridine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +is norpinane ring present | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain 7h-purine rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +does the molecule contain steroid-ring-system rin | 0.0000 | C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 +single bonds count | 14.0000 | C#CC1(C#N)OC1(C)C +double bonds count | 0.0000 | C#CC1(C#N)OC1(C)C +total number of triple bonds | 2.0000 | C#CC1(C#N)OC1(C)C +total number of quadruple bonds | 0.0000 | C#CC1(C#N)OC1(C)C +quintuple bonds count | 0.0000 | C#CC1(C#N)OC1(C)C +hextuple bonds count | 0.0000 | C#CC1(C#N)OC1(C)C +total number of one and a half bonds | 0.0000 | C#CC1(C#N)OC1(C)C +number of two and a half bonds | 0.0000 | C#CC1(C#N)OC1(C)C +total number of three and a half bonds | 0.0000 | C#CC1(C#N)OC1(C)C +four and a half bonds count | 0.0000 | C#CC1(C#N)OC1(C)C +number of five and a half bonds | 0.0000 | C#CC1(C#N)OC1(C)C +number of aromatic bonds | 0.0000 | C#CC1(C#N)OC1(C)C +number of ionic bonds | 0.0000 | C#CC1(C#N)OC1(C)C +total number of hydrogen bonds | 0.0000 | C#CC1(C#N)OC1(C)C +number of three-center bonds | 0.0000 | C#CC1(C#N)OC1(C)C +dative one-electron bonds count | 0.0000 | C#CC1(C#N)OC1(C)C +total number of dative two-electron bonds | 0.0000 | C#CC1(C#N)OC1(C)C +total number of zero-order bonds | 0.0000 | C#CC1(C#N)OC1(C)C +bonds count | 16.0000 | C#CC1(C#N)OC1(C)C +number of rotable bonds | 2.0000 | C#CC1(C#N)OC1(C)C +valence electrons count | 46.0000 | C#CC1(C#N)OC1(C)C +mass of a molecule | 0.0333 | C#CC1(C#N)OC1(C)C +ratio of carbon atoms | 0.4375 | C#CC1(C#N)OC1(C)C +ratio of hydrogen atoms | 0.4375 | C#CC1(C#N)OC1(C)C +percent of nitrogen atoms | 0.0625 | C#CC1(C#N)OC1(C)C +ratio of oxygen atoms | 0.0625 | C#CC1(C#N)OC1(C)C +total number of carbon atoms | 7.0000 | C#CC1(C#N)OC1(C)C +total number of hydrogen atoms | 7.0000 | C#CC1(C#N)OC1(C)C +total number of nitrogen atoms | 1.0000 | C#CC1(C#N)OC1(C)C +oxygen atoms count | 1.0000 | C#CC1(C#N)OC1(C)C +total number of atoms | 16.0000 | C#CC1(C#N)OC1(C)C +total number of hydrogen bond acceptors | 2.0000 | C#CC1(C#N)OC1(C)C +total number of hydrogen bond donors | 0.0000 | C#CC1(C#N)OC1(C)C +first PMI | 0.0014 | C#CC1(C#N)OC1(C)C +second principal moments ratio (PMI) | 0.0004 | C#CC1(C#N)OC1(C)C +third PMI | 0.0006 | C#CC1(C#N)OC1(C)C +asphericity of a molecule | 0.1651 | C#CC1(C#N)OC1(C)C +eccentricity of a molecule | 0.8393 | C#CC1(C#N)OC1(C)C +first NPR | 0.5436 | C#CC1(C#N)OC1(C)C +2nd normalized principal moments ratio | 0.5924 | C#CC1(C#N)OC1(C)C +radius of gyration of a molecule | 2.0545 | C#CC1(C#N)OC1(C)C +spherocity index | 0.1731 | C#CC1(C#N)OC1(C)C +number of unique environments for carbon | 6.0000 | C#CC1(C#N)OC1(C)C +unique canonical hydrogen rankings | 2.0000 | C#CC1(C#N)OC1(C)C +number of unique environments for nitrogen | 1.0000 | C#CC1(C#N)OC1(C)C +number of unique environments for oxygen | 1.0000 | C#CC1(C#N)OC1(C)C +number of unique environments for phosphorus | 0.0000 | C#CC1(C#N)OC1(C)C +number of unique environments for sulfur | 0.0000 | C#CC1(C#N)OC1(C)C +number of unique environments for fluorine | 0.0000 | C#CC1(C#N)OC1(C)C +number of unique environments for chlorine | 0.0000 | C#CC1(C#N)OC1(C)C +number of unique environments for bromine | 0.0000 | C#CC1(C#N)OC1(C)C +unique canonical iodine rankings | 0.0000 | C#CC1(C#N)OC1(C)C +number of carboxyl groups | 0.0000 | C#CC1(C#N)OC1(C)C +number of carbonyl groups | 0.0000 | C#CC1(C#N)OC1(C)C +number of C4H10O groups | 1.0000 | C#CC1(C#N)OC1(C)C +alkanol group count | 0.0000 | C#CC1(C#N)OC1(C)C +thiol group count | 0.0000 | C#CC1(C#N)OC1(C)C +halogen group count | 0.0000 | C#CC1(C#N)OC1(C)C +number of amine groups | 0.0000 | C#CC1(C#N)OC1(C)C +amide group count | 0.0000 | C#CC1(C#N)OC1(C)C +ketone group count | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain carboxyl group | 0.0000 | C#CC1(C#N)OC1(C)C +is carbonyl group present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain ether group | 1.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain alkanol group | 0.0000 | C#CC1(C#N)OC1(C)C +is thiol group present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain halogen group | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain amine group | 0.0000 | C#CC1(C#N)OC1(C)C +is amide group present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain ketone group | 0.0000 | C#CC1(C#N)OC1(C)C +cyclopropane rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of spiropentane rings | 0.0000 | C#CC1(C#N)OC1(C)C +cyclobutane rings count | 0.0000 | C#CC1(C#N)OC1(C)C +cyclopentane rings count | 0.0000 | C#CC1(C#N)OC1(C)C +furan rings count | 0.0000 | C#CC1(C#N)OC1(C)C +thiophene rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of pyrrole rings | 0.0000 | C#CC1(C#N)OC1(C)C +2h-pyrrole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 3h-pyrrole rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of pyrazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +2h-imidazole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1,2,3-triazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,2,4-triazole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1,2-dithiole rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1,3-dithiole rings | 0.0000 | C#CC1(C#N)OC1(C)C +3h-1,2-oxathiole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of isoxazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of oxazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +thiazole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of isothiazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,2,3-oxadiazole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1,2,4-oxadiazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1,2,5-oxadiazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,3,4-oxadiazole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1,2,3,4-oxatriazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,2,3,5-oxatriazole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +3h-1,2,3-dioxazole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +1,2,4-dioxazole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +1,3,2-dioxazole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1,3,4-dioxazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of 5h-1,2,5-oxathiazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,3-oxathiole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +benzene rings count | 0.0000 | C#CC1(C#N)OC1(C)C +cyclohexane rings count | 0.0000 | C#CC1(C#N)OC1(C)C +2h-pyran rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 4h-pyran rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of 2h-pyran-2-one rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of 4h-pyran-4-one rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,2-dioxin rings count | 0.0000 | C#CC1(C#N)OC1(C)C +1,3-dioxin rings count | 0.0000 | C#CC1(C#N)OC1(C)C +pyridine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +pyridazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +pyrimidine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +pyrazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +piperazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +1,3,5-triazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1,2,4-triazine rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,2,3-triazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +4h-1,2-oxazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 2h-1,3-oxazine rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of 6h-1,3-oxazine rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of 6h-1,2-oxazine rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,4-oxazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +2h-1,2-oxazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +4h-1,4-oxazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1,2,5-oxathiazine rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,2,6-oxathiazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +1,2,4-oxadiazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +1,3,5-oxadiazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +morpholine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +azepine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of oxepin rings | 0.0000 | C#CC1(C#N)OC1(C)C +thiepin rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 4h-1,2-diazepine rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of indene rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of 2h-indene rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of benzofuran rings | 0.0000 | C#CC1(C#N)OC1(C)C +isobenzofuran rings count | 0.0000 | C#CC1(C#N)OC1(C)C +benzo-b-thiophene rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of benzo-c-thiophene rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of indole rings | 0.0000 | C#CC1(C#N)OC1(C)C +3h-indole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1h-indole rings | 0.0000 | C#CC1(C#N)OC1(C)C +cyclopenta-b-pyridine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +pyrano-3,4-b--pyrrole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of indazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of benzisoxazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +benzoxazole rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 2,1-benzisoxazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of naphthalene rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | C#CC1(C#N)OC1(C)C +octahydronaphthalene rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 2h-1-benzopyran rings | 0.0000 | C#CC1(C#N)OC1(C)C +2h-1-benzopyran-2-one rings count | 0.0000 | C#CC1(C#N)OC1(C)C +4h-1-benzopyran-4-one rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1h-2-benzopyran-1-one rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of 3h-2-benzopyran-1-one rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of quinoline rings | 0.0000 | C#CC1(C#N)OC1(C)C +isoquinoline rings count | 0.0000 | C#CC1(C#N)OC1(C)C +cinnoline rings count | 0.0000 | C#CC1(C#N)OC1(C)C +quinazoline rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1,8-napthyhridine rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,7-napththyridine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1,5-napththridine rings | 0.0000 | C#CC1(C#N)OC1(C)C +1,6-napthyridine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +2h-1,3-benzoxazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +2h-1,4-benzoxazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 1h-2,3-benzoxazine rings | 0.0000 | C#CC1(C#N)OC1(C)C +4h-3,1-benzoxazine rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 2h-1,2-benzoxazine rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of 4h-1,3-benzoxazine rings | 0.0000 | C#CC1(C#N)OC1(C)C +number of anthracene rings | 0.0000 | C#CC1(C#N)OC1(C)C +phenanthrene rings count | 0.0000 | C#CC1(C#N)OC1(C)C +phenalene rings count | 0.0000 | C#CC1(C#N)OC1(C)C +fluorene rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of carbazole rings | 0.0000 | C#CC1(C#N)OC1(C)C +xanthene rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of acridine rings | 0.0000 | C#CC1(C#N)OC1(C)C +norpinane rings count | 0.0000 | C#CC1(C#N)OC1(C)C +number of 7h-purine rings | 0.0000 | C#CC1(C#N)OC1(C)C +steroid-ring-system rings count | 0.0000 | C#CC1(C#N)OC1(C)C +is cyclopropane ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain spiropentane rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain cyclobutane rin | 0.0000 | C#CC1(C#N)OC1(C)C +is cyclopentane ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is furan ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain thiophene rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain pyrrole rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 2h-pyrrole rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 3h-pyrrole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain pyrazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 2h-imidazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,2,3-triazole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,2,4-triazole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,2-dithiole rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,3-dithiole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 3h-1,2-oxathiole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain isoxazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain oxazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain thiazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +is isothiazole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,2,3-oxadiazole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,2,4-oxadiazole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,2,5-oxadiazole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,2,3,4-oxatriazole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,2,3,5-oxatriazole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,3,4-dioxazole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,3-oxathiole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain benzene rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain cyclohexane rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 2h-pyran ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 4h-pyran rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 2h-pyran-2-one rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 4h-pyran-4-one rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,2-dioxin ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,3-dioxin rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain pyridine rin | 0.0000 | C#CC1(C#N)OC1(C)C +is pyridazine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is pyrimidine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain pyrazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +is piperazine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,3,5-triazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,2,4-triazine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,2,3-triazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 2h-1,3-oxazine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,4-oxazine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 2h-1,2-oxazine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 4h-1,4-oxazine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,2,6-oxathiazine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,2,4-oxadiazine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain morpholine rin | 0.0000 | C#CC1(C#N)OC1(C)C +is azepine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is oxepin ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is thiepin ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 4h-1,2-diazepine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain indene rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 2h-indene ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is benzofuran ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is isobenzofuran ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is benzo-b-thiophene ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain benzo-c-thiophene rin | 0.0000 | C#CC1(C#N)OC1(C)C +is indole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 3h-indole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 1h-indole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain indazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +is benzisoxazole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain benzoxazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain naphthalene rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain octahydronaphthalene rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 2h-1-benzopyran ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 2h-1-benzopyran-2-one ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 4h-1-benzopyran-4-one ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 1h-2-benzopyran-1-one ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 3h-2-benzopyran-1-one ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is quinoline ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is isoquinoline ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is cinnoline ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is quinazoline ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,8-napthyhridine rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,7-napththyridine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 1,5-napththridine rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1,6-napthyridine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 1h-2,3-benzoxazine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | C#CC1(C#N)OC1(C)C +is 4h-1,3-benzoxazine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is anthracene ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain phenanthrene rin | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain phenalene rin | 0.0000 | C#CC1(C#N)OC1(C)C +is fluorene ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is carbazole ring present | 0.0000 | C#CC1(C#N)OC1(C)C +does the molecule contain xanthene rin | 0.0000 | C#CC1(C#N)OC1(C)C +is acridine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is norpinane ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is 7h-purine ring present | 0.0000 | C#CC1(C#N)OC1(C)C +is steroid-ring-system ring present | 0.0000 | C#CC1(C#N)OC1(C)C +single bonds count | 18.0000 | CN=C1OCC2COC12 +number of double bonds | 1.0000 | CN=C1OCC2COC12 +number of triple bonds | 0.0000 | CN=C1OCC2COC12 +total number of quadruple bonds | 0.0000 | CN=C1OCC2COC12 +number of quintuple bonds | 0.0000 | CN=C1OCC2COC12 +total number of hextuple bonds | 0.0000 | CN=C1OCC2COC12 +number of one and a half bonds | 0.0000 | CN=C1OCC2COC12 +number of two and a half bonds | 0.0000 | CN=C1OCC2COC12 +three and a half bonds count | 0.0000 | CN=C1OCC2COC12 +four and a half bonds count | 0.0000 | CN=C1OCC2COC12 +total number of five and a half bonds | 0.0000 | CN=C1OCC2COC12 +total number of aromatic bonds | 0.0000 | CN=C1OCC2COC12 +ionic bonds count | 0.0000 | CN=C1OCC2COC12 +hydrogen bonds count | 0.0000 | CN=C1OCC2COC12 +number of three-center bonds | 0.0000 | CN=C1OCC2COC12 +number of dative one-electron bonds | 0.0000 | CN=C1OCC2COC12 +dative two-electron bonds count | 0.0000 | CN=C1OCC2COC12 +number of zero-order bonds | 0.0000 | CN=C1OCC2COC12 +total number of bonds | 19.0000 | CN=C1OCC2COC12 +total number of rotable bonds | 1.0000 | CN=C1OCC2COC12 +total number of valence electrons | 50.0000 | CN=C1OCC2COC12 +mass of a molecule | 0.0350 | CN=C1OCC2COC12 +ratio of carbon atoms | 0.3333 | CN=C1OCC2COC12 +percent of hydrogen atoms | 0.5000 | CN=C1OCC2COC12 +nitrogen atoms ratio | 0.0556 | CN=C1OCC2COC12 +oxygen atoms ratio | 0.1111 | CN=C1OCC2COC12 +number of carbon atoms | 6.0000 | CN=C1OCC2COC12 +number of hydrogen atoms | 9.0000 | CN=C1OCC2COC12 +nitrogen atoms count | 1.0000 | CN=C1OCC2COC12 +number of oxygen atoms | 2.0000 | CN=C1OCC2COC12 +number of atoms | 18.0000 | CN=C1OCC2COC12 +hydrogen bond acceptors count | 3.0000 | CN=C1OCC2COC12 +total number of hydrogen bond donors | 0.0000 | CN=C1OCC2COC12 +1st principal moments ratio | 0.0008 | CN=C1OCC2COC12 +second PMI | 0.0005 | CN=C1OCC2COC12 +third principal moments ratio | 0.0006 | CN=C1OCC2COC12 +the geometric deviation of a TRISO particle from a perfect sphere | 0.3373 | CN=C1OCC2COC12 +eccentricity of a molecule | 0.9502 | CN=C1OCC2COC12 +1st normalized principal moments ratio | 0.3116 | CN=C1OCC2COC12 +second normalized principal moments ratio | 0.8036 | CN=C1OCC2COC12 +radius of gyration of a molecule | 1.9940 | CN=C1OCC2COC12 +spherocity index | 0.3209 | CN=C1OCC2COC12 +unique canonical carbon rankings | 6.0000 | CN=C1OCC2COC12 +number of unique environments for hydrogen | 5.0000 | CN=C1OCC2COC12 +unique canonical nitrogen rankings | 1.0000 | CN=C1OCC2COC12 +number of unique environments for oxygen | 2.0000 | CN=C1OCC2COC12 +unique canonical phosphorus rankings | 0.0000 | CN=C1OCC2COC12 +unique canonical sulfur rankings | 0.0000 | CN=C1OCC2COC12 +unique canonical fluorine rankings | 0.0000 | CN=C1OCC2COC12 +unique canonical chlorine rankings | 0.0000 | CN=C1OCC2COC12 +number of unique environments for bromine | 0.0000 | CN=C1OCC2COC12 +number of unique environments for iodine | 0.0000 | CN=C1OCC2COC12 +number of CHO2 groups | 0.0000 | CN=C1OCC2COC12 +carbonyl group count | 0.0000 | CN=C1OCC2COC12 +number of ether groups | 2.0000 | CN=C1OCC2COC12 +alkanol group count | 0.0000 | CN=C1OCC2COC12 +thiol group count | 0.0000 | CN=C1OCC2COC12 +number of halogen groups | 0.0000 | CN=C1OCC2COC12 +number of amine groups | 0.0000 | CN=C1OCC2COC12 +amide group count | 0.0000 | CN=C1OCC2COC12 +number of ketone groups | 0.0000 | CN=C1OCC2COC12 +is carboxyl group present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain carbonyl group | 0.0000 | CN=C1OCC2COC12 +is ether group present | 1.0000 | CN=C1OCC2COC12 +does the molecule contain alkanol group | 0.0000 | CN=C1OCC2COC12 +does the molecule contain thiol group | 0.0000 | CN=C1OCC2COC12 +does the molecule contain halogen group | 0.0000 | CN=C1OCC2COC12 +is amine group present | 0.0000 | CN=C1OCC2COC12 +is amide group present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain ketone group | 0.0000 | CN=C1OCC2COC12 +cyclopropane rings count | 0.0000 | CN=C1OCC2COC12 +number of spiropentane rings | 0.0000 | CN=C1OCC2COC12 +number of cyclobutane rings | 0.0000 | CN=C1OCC2COC12 +number of cyclopentane rings | 0.0000 | CN=C1OCC2COC12 +number of furan rings | 0.0000 | CN=C1OCC2COC12 +thiophene rings count | 0.0000 | CN=C1OCC2COC12 +pyrrole rings count | 0.0000 | CN=C1OCC2COC12 +2h-pyrrole rings count | 0.0000 | CN=C1OCC2COC12 +number of 3h-pyrrole rings | 0.0000 | CN=C1OCC2COC12 +number of pyrazole rings | 0.0000 | CN=C1OCC2COC12 +number of 2h-imidazole rings | 0.0000 | CN=C1OCC2COC12 +number of 1,2,3-triazole rings | 0.0000 | CN=C1OCC2COC12 +1,2,4-triazole rings count | 0.0000 | CN=C1OCC2COC12 +1,2-dithiole rings count | 0.0000 | CN=C1OCC2COC12 +1,3-dithiole rings count | 0.0000 | CN=C1OCC2COC12 +3h-1,2-oxathiole rings count | 0.0000 | CN=C1OCC2COC12 +number of isoxazole rings | 0.0000 | CN=C1OCC2COC12 +number of oxazole rings | 0.0000 | CN=C1OCC2COC12 +number of thiazole rings | 0.0000 | CN=C1OCC2COC12 +isothiazole rings count | 0.0000 | CN=C1OCC2COC12 +1,2,3-oxadiazole rings count | 0.0000 | CN=C1OCC2COC12 +1,2,4-oxadiazole rings count | 0.0000 | CN=C1OCC2COC12 +number of 1,2,5-oxadiazole rings | 0.0000 | CN=C1OCC2COC12 +1,3,4-oxadiazole rings count | 0.0000 | CN=C1OCC2COC12 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CN=C1OCC2COC12 +1,2,3,5-oxatriazole rings count | 0.0000 | CN=C1OCC2COC12 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CN=C1OCC2COC12 +1,2,4-dioxazole rings count | 0.0000 | CN=C1OCC2COC12 +1,3,2-dioxazole rings count | 0.0000 | CN=C1OCC2COC12 +1,3,4-dioxazole rings count | 0.0000 | CN=C1OCC2COC12 +5h-1,2,5-oxathiazole rings count | 0.0000 | CN=C1OCC2COC12 +number of 1,3-oxathiole rings | 0.0000 | CN=C1OCC2COC12 +benzene rings count | 0.0000 | CN=C1OCC2COC12 +cyclohexane rings count | 0.0000 | CN=C1OCC2COC12 +number of 2h-pyran rings | 0.0000 | CN=C1OCC2COC12 +4h-pyran rings count | 0.0000 | CN=C1OCC2COC12 +2h-pyran-2-one rings count | 0.0000 | CN=C1OCC2COC12 +4h-pyran-4-one rings count | 0.0000 | CN=C1OCC2COC12 +1,2-dioxin rings count | 0.0000 | CN=C1OCC2COC12 +number of 1,3-dioxin rings | 0.0000 | CN=C1OCC2COC12 +number of pyridine rings | 0.0000 | CN=C1OCC2COC12 +number of pyridazine rings | 0.0000 | CN=C1OCC2COC12 +number of pyrimidine rings | 0.0000 | CN=C1OCC2COC12 +number of pyrazine rings | 0.0000 | CN=C1OCC2COC12 +number of piperazine rings | 0.0000 | CN=C1OCC2COC12 +number of 1,3,5-triazine rings | 0.0000 | CN=C1OCC2COC12 +number of 1,2,4-triazine rings | 0.0000 | CN=C1OCC2COC12 +1,2,3-triazine rings count | 0.0000 | CN=C1OCC2COC12 +number of 4h-1,2-oxazine rings | 0.0000 | CN=C1OCC2COC12 +2h-1,3-oxazine rings count | 0.0000 | CN=C1OCC2COC12 +number of 6h-1,3-oxazine rings | 0.0000 | CN=C1OCC2COC12 +6h-1,2-oxazine rings count | 0.0000 | CN=C1OCC2COC12 +1,4-oxazine rings count | 0.0000 | CN=C1OCC2COC12 +2h-1,2-oxazine rings count | 0.0000 | CN=C1OCC2COC12 +4h-1,4-oxazine rings count | 0.0000 | CN=C1OCC2COC12 +1,2,5-oxathiazine rings count | 0.0000 | CN=C1OCC2COC12 +1,2,6-oxathiazine rings count | 0.0000 | CN=C1OCC2COC12 +1,2,4-oxadiazine rings count | 0.0000 | CN=C1OCC2COC12 +number of 1,3,5-oxadiazine rings | 0.0000 | CN=C1OCC2COC12 +number of morpholine rings | 0.0000 | CN=C1OCC2COC12 +azepine rings count | 0.0000 | CN=C1OCC2COC12 +oxepin rings count | 0.0000 | CN=C1OCC2COC12 +thiepin rings count | 0.0000 | CN=C1OCC2COC12 +4h-1,2-diazepine rings count | 0.0000 | CN=C1OCC2COC12 +number of indene rings | 0.0000 | CN=C1OCC2COC12 +number of 2h-indene rings | 0.0000 | CN=C1OCC2COC12 +benzofuran rings count | 0.0000 | CN=C1OCC2COC12 +number of isobenzofuran rings | 0.0000 | CN=C1OCC2COC12 +number of benzo-b-thiophene rings | 0.0000 | CN=C1OCC2COC12 +benzo-c-thiophene rings count | 0.0000 | CN=C1OCC2COC12 +indole rings count | 0.0000 | CN=C1OCC2COC12 +number of 3h-indole rings | 0.0000 | CN=C1OCC2COC12 +1h-indole rings count | 0.0000 | CN=C1OCC2COC12 +number of cyclopenta-b-pyridine rings | 0.0000 | CN=C1OCC2COC12 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CN=C1OCC2COC12 +number of indazole rings | 0.0000 | CN=C1OCC2COC12 +benzisoxazole rings count | 0.0000 | CN=C1OCC2COC12 +number of benzoxazole rings | 0.0000 | CN=C1OCC2COC12 +number of 2,1-benzisoxazole rings | 0.0000 | CN=C1OCC2COC12 +naphthalene rings count | 0.0000 | CN=C1OCC2COC12 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CN=C1OCC2COC12 +octahydronaphthalene rings count | 0.0000 | CN=C1OCC2COC12 +number of 2h-1-benzopyran rings | 0.0000 | CN=C1OCC2COC12 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CN=C1OCC2COC12 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CN=C1OCC2COC12 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CN=C1OCC2COC12 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CN=C1OCC2COC12 +quinoline rings count | 0.0000 | CN=C1OCC2COC12 +isoquinoline rings count | 0.0000 | CN=C1OCC2COC12 +cinnoline rings count | 0.0000 | CN=C1OCC2COC12 +quinazoline rings count | 0.0000 | CN=C1OCC2COC12 +1,8-napthyhridine rings count | 0.0000 | CN=C1OCC2COC12 +number of 1,7-napththyridine rings | 0.0000 | CN=C1OCC2COC12 +number of 1,5-napththridine rings | 0.0000 | CN=C1OCC2COC12 +number of 1,6-napthyridine rings | 0.0000 | CN=C1OCC2COC12 +number of 2h-1,3-benzoxazine rings | 0.0000 | CN=C1OCC2COC12 +2h-1,4-benzoxazine rings count | 0.0000 | CN=C1OCC2COC12 +1h-2,3-benzoxazine rings count | 0.0000 | CN=C1OCC2COC12 +number of 4h-3,1-benzoxazine rings | 0.0000 | CN=C1OCC2COC12 +number of 2h-1,2-benzoxazine rings | 0.0000 | CN=C1OCC2COC12 +4h-1,3-benzoxazine rings count | 0.0000 | CN=C1OCC2COC12 +number of anthracene rings | 0.0000 | CN=C1OCC2COC12 +phenanthrene rings count | 0.0000 | CN=C1OCC2COC12 +phenalene rings count | 0.0000 | CN=C1OCC2COC12 +number of fluorene rings | 0.0000 | CN=C1OCC2COC12 +number of carbazole rings | 0.0000 | CN=C1OCC2COC12 +number of xanthene rings | 0.0000 | CN=C1OCC2COC12 +number of acridine rings | 0.0000 | CN=C1OCC2COC12 +number of norpinane rings | 0.0000 | CN=C1OCC2COC12 +7h-purine rings count | 0.0000 | CN=C1OCC2COC12 +steroid-ring-system rings count | 0.0000 | CN=C1OCC2COC12 +does the molecule contain cyclopropane rin | 0.0000 | CN=C1OCC2COC12 +is spiropentane ring present | 0.0000 | CN=C1OCC2COC12 +is cyclobutane ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain cyclopentane rin | 0.0000 | CN=C1OCC2COC12 +is furan ring present | 0.0000 | CN=C1OCC2COC12 +is thiophene ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain pyrrole rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 2h-pyrrole rin | 0.0000 | CN=C1OCC2COC12 +is 3h-pyrrole ring present | 0.0000 | CN=C1OCC2COC12 +is pyrazole ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 2h-imidazole rin | 0.0000 | CN=C1OCC2COC12 +is 1,2,3-triazole ring present | 0.0000 | CN=C1OCC2COC12 +is 1,2,4-triazole ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,2-dithiole rin | 0.0000 | CN=C1OCC2COC12 +is 1,3-dithiole ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CN=C1OCC2COC12 +is isoxazole ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain oxazole rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain thiazole rin | 0.0000 | CN=C1OCC2COC12 +is isothiazole ring present | 0.0000 | CN=C1OCC2COC12 +is 1,2,3-oxadiazole ring present | 0.0000 | CN=C1OCC2COC12 +is 1,2,4-oxadiazole ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CN=C1OCC2COC12 +is 1,3,4-oxadiazole ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CN=C1OCC2COC12 +is 1,3,2-dioxazole ring present | 0.0000 | CN=C1OCC2COC12 +is 1,3,4-dioxazole ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CN=C1OCC2COC12 +is 1,3-oxathiole ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain benzene rin | 0.0000 | CN=C1OCC2COC12 +is cyclohexane ring present | 0.0000 | CN=C1OCC2COC12 +is 2h-pyran ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 4h-pyran rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CN=C1OCC2COC12 +is 4h-pyran-4-one ring present | 0.0000 | CN=C1OCC2COC12 +is 1,2-dioxin ring present | 0.0000 | CN=C1OCC2COC12 +is 1,3-dioxin ring present | 0.0000 | CN=C1OCC2COC12 +is pyridine ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain pyridazine rin | 0.0000 | CN=C1OCC2COC12 +is pyrimidine ring present | 0.0000 | CN=C1OCC2COC12 +is pyrazine ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain piperazine rin | 0.0000 | CN=C1OCC2COC12 +is 1,3,5-triazine ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CN=C1OCC2COC12 +is 6h-1,3-oxazine ring present | 0.0000 | CN=C1OCC2COC12 +is 6h-1,2-oxazine ring present | 0.0000 | CN=C1OCC2COC12 +is 1,4-oxazine ring present | 0.0000 | CN=C1OCC2COC12 +is 2h-1,2-oxazine ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CN=C1OCC2COC12 +is 1,2,4-oxadiazine ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CN=C1OCC2COC12 +is morpholine ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain azepine rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain oxepin rin | 0.0000 | CN=C1OCC2COC12 +is thiepin ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CN=C1OCC2COC12 +is indene ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 2h-indene rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain benzofuran rin | 0.0000 | CN=C1OCC2COC12 +is isobenzofuran ring present | 0.0000 | CN=C1OCC2COC12 +is benzo-b-thiophene ring present | 0.0000 | CN=C1OCC2COC12 +is benzo-c-thiophene ring present | 0.0000 | CN=C1OCC2COC12 +is indole ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 3h-indole rin | 0.0000 | CN=C1OCC2COC12 +is 1h-indole ring present | 0.0000 | CN=C1OCC2COC12 +is cyclopenta-b-pyridine ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain indazole rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain benzisoxazole rin | 0.0000 | CN=C1OCC2COC12 +is benzoxazole ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CN=C1OCC2COC12 +is naphthalene ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CN=C1OCC2COC12 +is octahydronaphthalene ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CN=C1OCC2COC12 +is quinoline ring present | 0.0000 | CN=C1OCC2COC12 +is isoquinoline ring present | 0.0000 | CN=C1OCC2COC12 +is cinnoline ring present | 0.0000 | CN=C1OCC2COC12 +is quinazoline ring present | 0.0000 | CN=C1OCC2COC12 +is 1,8-napthyhridine ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1,5-napththridine rin | 0.0000 | CN=C1OCC2COC12 +is 1,6-napthyridine ring present | 0.0000 | CN=C1OCC2COC12 +is 2h-1,3-benzoxazine ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CN=C1OCC2COC12 +is 4h-3,1-benzoxazine ring present | 0.0000 | CN=C1OCC2COC12 +is 2h-1,2-benzoxazine ring present | 0.0000 | CN=C1OCC2COC12 +is 4h-1,3-benzoxazine ring present | 0.0000 | CN=C1OCC2COC12 +is anthracene ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain phenanthrene rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain phenalene rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain fluorene rin | 0.0000 | CN=C1OCC2COC12 +is carbazole ring present | 0.0000 | CN=C1OCC2COC12 +does the molecule contain xanthene rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain acridine rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain norpinane rin | 0.0000 | CN=C1OCC2COC12 +does the molecule contain 7h-purine rin | 0.0000 | CN=C1OCC2COC12 +is steroid-ring-system ring present | 0.0000 | CN=C1OCC2COC12 +single bonds count | 22.0000 | COC1C(C)C2OC12C +number of double bonds | 0.0000 | COC1C(C)C2OC12C +number of triple bonds | 0.0000 | COC1C(C)C2OC12C +total number of quadruple bonds | 0.0000 | COC1C(C)C2OC12C +quintuple bonds count | 0.0000 | COC1C(C)C2OC12C +hextuple bonds count | 0.0000 | COC1C(C)C2OC12C +total number of one and a half bonds | 0.0000 | COC1C(C)C2OC12C +total number of two and a half bonds | 0.0000 | COC1C(C)C2OC12C +total number of three and a half bonds | 0.0000 | COC1C(C)C2OC12C +number of four and a half bonds | 0.0000 | COC1C(C)C2OC12C +total number of five and a half bonds | 0.0000 | COC1C(C)C2OC12C +number of aromatic bonds | 0.0000 | COC1C(C)C2OC12C +total number of ionic bonds | 0.0000 | COC1C(C)C2OC12C +total number of hydrogen bonds | 0.0000 | COC1C(C)C2OC12C +number of three-center bonds | 0.0000 | COC1C(C)C2OC12C +number of dative one-electron bonds | 0.0000 | COC1C(C)C2OC12C +total number of dative two-electron bonds | 0.0000 | COC1C(C)C2OC12C +number of zero-order bonds | 0.0000 | COC1C(C)C2OC12C +total number of bonds | 22.0000 | COC1C(C)C2OC12C +number of rotable bonds | 4.0000 | COC1C(C)C2OC12C +valence electrons count | 52.0000 | COC1C(C)C2OC12C +molecular mass | 0.0353 | COC1C(C)C2OC12C +percent of carbon atoms | 0.3333 | COC1C(C)C2OC12C +percent of hydrogen atoms | 0.5714 | COC1C(C)C2OC12C +ratio of nitrogen atoms | 0.0000 | COC1C(C)C2OC12C +percent of oxygen atoms | 0.0952 | COC1C(C)C2OC12C +number of carbon atoms | 7.0000 | COC1C(C)C2OC12C +total number of hydrogen atoms | 12.0000 | COC1C(C)C2OC12C +number of nitrogen atoms | 0.0000 | COC1C(C)C2OC12C +total number of oxygen atoms | 2.0000 | COC1C(C)C2OC12C +atoms count | 21.0000 | COC1C(C)C2OC12C +number of hydrogen bond acceptors | 2.0000 | COC1C(C)C2OC12C +number of hydrogen bond donors | 0.0000 | COC1C(C)C2OC12C +1st principal moments ratio | 0.0012 | COC1C(C)C2OC12C +2nd principal moments ratio | 0.0004 | COC1C(C)C2OC12C +2nd principal moments ratio (PMI) | 0.0006 | COC1C(C)C2OC12C +the deviation of a surface or object from a perfect sphere | 0.1769 | COC1C(C)C2OC12C +eccentricity of a molecule | 0.8866 | COC1C(C)C2OC12C +first normalized principal moments ratio | 0.4625 | COC1C(C)C2OC12C +second NPR | 0.7534 | COC1C(C)C2OC12C +radius of gyration of a molecule | 2.0130 | COC1C(C)C2OC12C +spherocity index of a molecule | 0.3844 | COC1C(C)C2OC12C +unique canonical carbon rankings | 7.0000 | COC1C(C)C2OC12C +unique canonical hydrogen rankings | 6.0000 | COC1C(C)C2OC12C +number of unique environments for nitrogen | 0.0000 | COC1C(C)C2OC12C +number of unique environments for oxygen | 2.0000 | COC1C(C)C2OC12C +unique canonical phosphorus rankings | 0.0000 | COC1C(C)C2OC12C +number of unique environments for sulfur | 0.0000 | COC1C(C)C2OC12C +unique canonical fluorine rankings | 0.0000 | COC1C(C)C2OC12C +unique canonical chlorine rankings | 0.0000 | COC1C(C)C2OC12C +unique canonical bromine rankings | 0.0000 | COC1C(C)C2OC12C +unique canonical iodine rankings | 0.0000 | COC1C(C)C2OC12C +number of CHO2 groups | 0.0000 | COC1C(C)C2OC12C +number of carbonyl groups | 0.0000 | COC1C(C)C2OC12C +number of C4H10O groups | 2.0000 | COC1C(C)C2OC12C +alkanol group count | 0.0000 | COC1C(C)C2OC12C +number of thiol groups | 0.0000 | COC1C(C)C2OC12C +number of halogen groups | 0.0000 | COC1C(C)C2OC12C +amine group count | 0.0000 | COC1C(C)C2OC12C +number of amide groups | 0.0000 | COC1C(C)C2OC12C +number of ketone groups | 0.0000 | COC1C(C)C2OC12C +does the molecule contain carboxyl group | 0.0000 | COC1C(C)C2OC12C +is carbonyl group present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain ether group | 1.0000 | COC1C(C)C2OC12C +is alkanol group present | 0.0000 | COC1C(C)C2OC12C +is thiol group present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain halogen group | 0.0000 | COC1C(C)C2OC12C +does the molecule contain amine group | 0.0000 | COC1C(C)C2OC12C +does the molecule contain amide group | 0.0000 | COC1C(C)C2OC12C +does the molecule contain ketone group | 0.0000 | COC1C(C)C2OC12C +cyclopropane rings count | 0.0000 | COC1C(C)C2OC12C +spiropentane rings count | 0.0000 | COC1C(C)C2OC12C +number of cyclobutane rings | 1.0000 | COC1C(C)C2OC12C +number of cyclopentane rings | 0.0000 | COC1C(C)C2OC12C +furan rings count | 0.0000 | COC1C(C)C2OC12C +number of thiophene rings | 0.0000 | COC1C(C)C2OC12C +pyrrole rings count | 0.0000 | COC1C(C)C2OC12C +number of 2h-pyrrole rings | 0.0000 | COC1C(C)C2OC12C +3h-pyrrole rings count | 0.0000 | COC1C(C)C2OC12C +number of pyrazole rings | 0.0000 | COC1C(C)C2OC12C +number of 2h-imidazole rings | 0.0000 | COC1C(C)C2OC12C +1,2,3-triazole rings count | 0.0000 | COC1C(C)C2OC12C +number of 1,2,4-triazole rings | 0.0000 | COC1C(C)C2OC12C +number of 1,2-dithiole rings | 0.0000 | COC1C(C)C2OC12C +number of 1,3-dithiole rings | 0.0000 | COC1C(C)C2OC12C +number of 3h-1,2-oxathiole rings | 0.0000 | COC1C(C)C2OC12C +number of isoxazole rings | 0.0000 | COC1C(C)C2OC12C +number of oxazole rings | 0.0000 | COC1C(C)C2OC12C +number of thiazole rings | 0.0000 | COC1C(C)C2OC12C +number of isothiazole rings | 0.0000 | COC1C(C)C2OC12C +number of 1,2,3-oxadiazole rings | 0.0000 | COC1C(C)C2OC12C +1,2,4-oxadiazole rings count | 0.0000 | COC1C(C)C2OC12C +1,2,5-oxadiazole rings count | 0.0000 | COC1C(C)C2OC12C +1,3,4-oxadiazole rings count | 0.0000 | COC1C(C)C2OC12C +1,2,3,4-oxatriazole rings count | 0.0000 | COC1C(C)C2OC12C +1,2,3,5-oxatriazole rings count | 0.0000 | COC1C(C)C2OC12C +number of 3h-1,2,3-dioxazole rings | 0.0000 | COC1C(C)C2OC12C +1,2,4-dioxazole rings count | 0.0000 | COC1C(C)C2OC12C +1,3,2-dioxazole rings count | 0.0000 | COC1C(C)C2OC12C +number of 1,3,4-dioxazole rings | 0.0000 | COC1C(C)C2OC12C +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COC1C(C)C2OC12C +number of 1,3-oxathiole rings | 0.0000 | COC1C(C)C2OC12C +number of benzene rings | 0.0000 | COC1C(C)C2OC12C +number of cyclohexane rings | 0.0000 | COC1C(C)C2OC12C +2h-pyran rings count | 0.0000 | COC1C(C)C2OC12C +4h-pyran rings count | 0.0000 | COC1C(C)C2OC12C +2h-pyran-2-one rings count | 0.0000 | COC1C(C)C2OC12C +number of 4h-pyran-4-one rings | 0.0000 | COC1C(C)C2OC12C +1,2-dioxin rings count | 0.0000 | COC1C(C)C2OC12C +1,3-dioxin rings count | 0.0000 | COC1C(C)C2OC12C +number of pyridine rings | 0.0000 | COC1C(C)C2OC12C +pyridazine rings count | 0.0000 | COC1C(C)C2OC12C +number of pyrimidine rings | 0.0000 | COC1C(C)C2OC12C +pyrazine rings count | 0.0000 | COC1C(C)C2OC12C +piperazine rings count | 0.0000 | COC1C(C)C2OC12C +number of 1,3,5-triazine rings | 0.0000 | COC1C(C)C2OC12C +number of 1,2,4-triazine rings | 0.0000 | COC1C(C)C2OC12C +number of 1,2,3-triazine rings | 0.0000 | COC1C(C)C2OC12C +4h-1,2-oxazine rings count | 0.0000 | COC1C(C)C2OC12C +number of 2h-1,3-oxazine rings | 0.0000 | COC1C(C)C2OC12C +number of 6h-1,3-oxazine rings | 0.0000 | COC1C(C)C2OC12C +number of 6h-1,2-oxazine rings | 0.0000 | COC1C(C)C2OC12C +number of 1,4-oxazine rings | 0.0000 | COC1C(C)C2OC12C +2h-1,2-oxazine rings count | 0.0000 | COC1C(C)C2OC12C +number of 4h-1,4-oxazine rings | 0.0000 | COC1C(C)C2OC12C +1,2,5-oxathiazine rings count | 0.0000 | COC1C(C)C2OC12C +number of 1,2,6-oxathiazine rings | 0.0000 | COC1C(C)C2OC12C +1,2,4-oxadiazine rings count | 0.0000 | COC1C(C)C2OC12C +number of 1,3,5-oxadiazine rings | 0.0000 | COC1C(C)C2OC12C +morpholine rings count | 0.0000 | COC1C(C)C2OC12C +azepine rings count | 0.0000 | COC1C(C)C2OC12C +oxepin rings count | 0.0000 | COC1C(C)C2OC12C +number of thiepin rings | 0.0000 | COC1C(C)C2OC12C +4h-1,2-diazepine rings count | 0.0000 | COC1C(C)C2OC12C +indene rings count | 0.0000 | COC1C(C)C2OC12C +2h-indene rings count | 0.0000 | COC1C(C)C2OC12C +benzofuran rings count | 0.0000 | COC1C(C)C2OC12C +number of isobenzofuran rings | 0.0000 | COC1C(C)C2OC12C +number of benzo-b-thiophene rings | 0.0000 | COC1C(C)C2OC12C +number of benzo-c-thiophene rings | 0.0000 | COC1C(C)C2OC12C +indole rings count | 0.0000 | COC1C(C)C2OC12C +number of 3h-indole rings | 0.0000 | COC1C(C)C2OC12C +number of 1h-indole rings | 0.0000 | COC1C(C)C2OC12C +number of cyclopenta-b-pyridine rings | 0.0000 | COC1C(C)C2OC12C +pyrano-3,4-b--pyrrole rings count | 0.0000 | COC1C(C)C2OC12C +number of indazole rings | 0.0000 | COC1C(C)C2OC12C +benzisoxazole rings count | 0.0000 | COC1C(C)C2OC12C +number of benzoxazole rings | 0.0000 | COC1C(C)C2OC12C +2,1-benzisoxazole rings count | 0.0000 | COC1C(C)C2OC12C +number of naphthalene rings | 0.0000 | COC1C(C)C2OC12C +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COC1C(C)C2OC12C +octahydronaphthalene rings count | 0.0000 | COC1C(C)C2OC12C +number of 2h-1-benzopyran rings | 0.0000 | COC1C(C)C2OC12C +2h-1-benzopyran-2-one rings count | 0.0000 | COC1C(C)C2OC12C +4h-1-benzopyran-4-one rings count | 0.0000 | COC1C(C)C2OC12C +1h-2-benzopyran-1-one rings count | 0.0000 | COC1C(C)C2OC12C +3h-2-benzopyran-1-one rings count | 0.0000 | COC1C(C)C2OC12C +number of quinoline rings | 0.0000 | COC1C(C)C2OC12C +number of isoquinoline rings | 0.0000 | COC1C(C)C2OC12C +cinnoline rings count | 0.0000 | COC1C(C)C2OC12C +quinazoline rings count | 0.0000 | COC1C(C)C2OC12C +number of 1,8-napthyhridine rings | 0.0000 | COC1C(C)C2OC12C +1,7-napththyridine rings count | 0.0000 | COC1C(C)C2OC12C +1,5-napththridine rings count | 0.0000 | COC1C(C)C2OC12C +1,6-napthyridine rings count | 0.0000 | COC1C(C)C2OC12C +2h-1,3-benzoxazine rings count | 0.0000 | COC1C(C)C2OC12C +number of 2h-1,4-benzoxazine rings | 0.0000 | COC1C(C)C2OC12C +number of 1h-2,3-benzoxazine rings | 0.0000 | COC1C(C)C2OC12C +4h-3,1-benzoxazine rings count | 0.0000 | COC1C(C)C2OC12C +2h-1,2-benzoxazine rings count | 0.0000 | COC1C(C)C2OC12C +4h-1,3-benzoxazine rings count | 0.0000 | COC1C(C)C2OC12C +number of anthracene rings | 0.0000 | COC1C(C)C2OC12C +number of phenanthrene rings | 0.0000 | COC1C(C)C2OC12C +phenalene rings count | 0.0000 | COC1C(C)C2OC12C +fluorene rings count | 0.0000 | COC1C(C)C2OC12C +number of carbazole rings | 0.0000 | COC1C(C)C2OC12C +xanthene rings count | 0.0000 | COC1C(C)C2OC12C +acridine rings count | 0.0000 | COC1C(C)C2OC12C +norpinane rings count | 0.0000 | COC1C(C)C2OC12C +7h-purine rings count | 0.0000 | COC1C(C)C2OC12C +steroid-ring-system rings count | 0.0000 | COC1C(C)C2OC12C +does the molecule contain cyclopropane rin | 0.0000 | COC1C(C)C2OC12C +is spiropentane ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain cyclobutane rin | 1.0000 | COC1C(C)C2OC12C +is cyclopentane ring present | 0.0000 | COC1C(C)C2OC12C +is furan ring present | 0.0000 | COC1C(C)C2OC12C +is thiophene ring present | 0.0000 | COC1C(C)C2OC12C +is pyrrole ring present | 0.0000 | COC1C(C)C2OC12C +is 2h-pyrrole ring present | 0.0000 | COC1C(C)C2OC12C +is 3h-pyrrole ring present | 0.0000 | COC1C(C)C2OC12C +is pyrazole ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 2h-imidazole rin | 0.0000 | COC1C(C)C2OC12C +is 1,2,3-triazole ring present | 0.0000 | COC1C(C)C2OC12C +is 1,2,4-triazole ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,2-dithiole rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,3-dithiole rin | 0.0000 | COC1C(C)C2OC12C +is 3h-1,2-oxathiole ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain isoxazole rin | 0.0000 | COC1C(C)C2OC12C +is oxazole ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain thiazole rin | 0.0000 | COC1C(C)C2OC12C +is isothiazole ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COC1C(C)C2OC12C +is 1,2,3,4-oxatriazole ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COC1C(C)C2OC12C +is 1,3,2-dioxazole ring present | 0.0000 | COC1C(C)C2OC12C +is 1,3,4-dioxazole ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COC1C(C)C2OC12C +is 1,3-oxathiole ring present | 0.0000 | COC1C(C)C2OC12C +is benzene ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain cyclohexane rin | 0.0000 | COC1C(C)C2OC12C +is 2h-pyran ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 4h-pyran rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COC1C(C)C2OC12C +is 1,2-dioxin ring present | 0.0000 | COC1C(C)C2OC12C +is 1,3-dioxin ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain pyridine rin | 0.0000 | COC1C(C)C2OC12C +is pyridazine ring present | 0.0000 | COC1C(C)C2OC12C +is pyrimidine ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain pyrazine rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain piperazine rin | 0.0000 | COC1C(C)C2OC12C +is 1,3,5-triazine ring present | 0.0000 | COC1C(C)C2OC12C +is 1,2,4-triazine ring present | 0.0000 | COC1C(C)C2OC12C +is 1,2,3-triazine ring present | 0.0000 | COC1C(C)C2OC12C +is 4h-1,2-oxazine ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COC1C(C)C2OC12C +is 6h-1,2-oxazine ring present | 0.0000 | COC1C(C)C2OC12C +is 1,4-oxazine ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COC1C(C)C2OC12C +is 4h-1,4-oxazine ring present | 0.0000 | COC1C(C)C2OC12C +is 1,2,5-oxathiazine ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COC1C(C)C2OC12C +is morpholine ring present | 0.0000 | COC1C(C)C2OC12C +is azepine ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain oxepin rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain thiepin rin | 0.0000 | COC1C(C)C2OC12C +is 4h-1,2-diazepine ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain indene rin | 0.0000 | COC1C(C)C2OC12C +is 2h-indene ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain benzofuran rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain isobenzofuran rin | 0.0000 | COC1C(C)C2OC12C +is benzo-b-thiophene ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain benzo-c-thiophene rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain indole rin | 0.0000 | COC1C(C)C2OC12C +is 3h-indole ring present | 0.0000 | COC1C(C)C2OC12C +is 1h-indole ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COC1C(C)C2OC12C +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COC1C(C)C2OC12C +is indazole ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain benzisoxazole rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain benzoxazole rin | 0.0000 | COC1C(C)C2OC12C +is 2,1-benzisoxazole ring present | 0.0000 | COC1C(C)C2OC12C +is naphthalene ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COC1C(C)C2OC12C +is octahydronaphthalene ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COC1C(C)C2OC12C +is 2h-1-benzopyran-2-one ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain quinoline rin | 0.0000 | COC1C(C)C2OC12C +is isoquinoline ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain cinnoline rin | 0.0000 | COC1C(C)C2OC12C +is quinazoline ring present | 0.0000 | COC1C(C)C2OC12C +is 1,8-napthyhridine ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,7-napththyridine rin | 0.0000 | COC1C(C)C2OC12C +is 1,5-napththridine ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 1,6-napthyridine rin | 0.0000 | COC1C(C)C2OC12C +is 2h-1,3-benzoxazine ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COC1C(C)C2OC12C +is 1h-2,3-benzoxazine ring present | 0.0000 | COC1C(C)C2OC12C +is 4h-3,1-benzoxazine ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COC1C(C)C2OC12C +is anthracene ring present | 0.0000 | COC1C(C)C2OC12C +is phenanthrene ring present | 0.0000 | COC1C(C)C2OC12C +is phenalene ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain fluorene rin | 0.0000 | COC1C(C)C2OC12C +is carbazole ring present | 0.0000 | COC1C(C)C2OC12C +is xanthene ring present | 0.0000 | COC1C(C)C2OC12C +does the molecule contain acridine rin | 0.0000 | COC1C(C)C2OC12C +does the molecule contain norpinane rin | 0.0000 | COC1C(C)C2OC12C +is 7h-purine ring present | 0.0000 | COC1C(C)C2OC12C +is steroid-ring-system ring present | 0.0000 | COC1C(C)C2OC12C +number of single bonds | 32.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of double bonds | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +total number of triple bonds | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of quadruple bonds | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of quintuple bonds | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +hextuple bonds count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +total number of one and a half bonds | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +two and a half bonds count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +total number of three and a half bonds | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +total number of four and a half bonds | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of five and a half bonds | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +aromatic bonds count | 17.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +ionic bonds count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +hydrogen bonds count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +three-center bonds count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +dative one-electron bonds count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +total number of dative two-electron bonds | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +zero-order bonds count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +bonds count | 49.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +rotable bonds count | 5.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +total number of valence electrons | 128.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +mass of a molecule | 0.0952 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +carbon atoms ratio | 0.4130 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +hydrogen atoms ratio | 0.4565 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +nitrogen atoms ratio | 0.1087 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +oxygen atoms ratio | 0.0217 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +carbon atoms count | 19.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +total number of hydrogen atoms | 21.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +nitrogen atoms count | 5.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +total number of oxygen atoms | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +total number of atoms | 46.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +total number of hydrogen bond acceptors | 6.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +hydrogen bond donors count | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +first principal moments ratio | 0.0059 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +second PMI | 0.0077 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +third principal moments ratio | 0.0085 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +the deviation of a surface or object from a perfect sphere | 0.5661 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +eccentricity of a molecule | 0.9872 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1st normalized principal moments ratio | 0.1598 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +second normalized principal moments ratio | 0.8937 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +root-mean-square distance of the atoms from its center of mass | 4.6123 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +closeness to a perfect sphere | 0.1330 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +unique canonical carbon rankings | 17.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +unique canonical hydrogen rankings | 13.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of unique environments for nitrogen | 5.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +unique canonical oxygen rankings | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +unique canonical phosphorus rankings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of unique environments for sulfur | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of unique environments for fluorine | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +unique canonical chlorine rankings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of unique environments for bromine | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +unique canonical iodine rankings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of carboxyl groups | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +carbonyl group count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of ether groups | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +alkanol group count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +thiol group count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of halogen groups | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +amine group count | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +amide group count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +ketone group count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is carboxyl group present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is carbonyl group present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain ether group | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is alkanol group present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain thiol group | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain halogen group | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is amine group present | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain amide group | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is ketone group present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +cyclopropane rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +spiropentane rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +cyclobutane rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of cyclopentane rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of furan rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +thiophene rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +pyrrole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 2h-pyrrole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 3h-pyrrole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of pyrazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 2h-imidazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,2,3-triazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,2,4-triazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,2-dithiole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,3-dithiole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +3h-1,2-oxathiole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +isoxazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of oxazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +thiazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of isothiazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,2,3-oxadiazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,2,4-oxadiazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,2,5-oxadiazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,3,4-oxadiazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,2,4-dioxazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,3,2-dioxazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,3,4-dioxazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,3-oxathiole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of benzene rings | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of cyclohexane rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +2h-pyran rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +4h-pyran rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +2h-pyran-2-one rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 4h-pyran-4-one rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,2-dioxin rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,3-dioxin rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +pyridine rings count | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +pyridazine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +pyrimidine rings count | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +pyrazine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +piperazine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,3,5-triazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,2,4-triazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,2,3-triazine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 4h-1,2-oxazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 2h-1,3-oxazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +6h-1,3-oxazine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 6h-1,2-oxazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,4-oxazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 2h-1,2-oxazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +4h-1,4-oxazine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,2,5-oxathiazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,2,4-oxadiazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,3,5-oxadiazine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of morpholine rings | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of azepine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +oxepin rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of thiepin rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 4h-1,2-diazepine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of indene rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +2h-indene rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of benzofuran rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +isobenzofuran rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +benzo-b-thiophene rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of benzo-c-thiophene rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +indole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +3h-indole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1h-indole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +cyclopenta-b-pyridine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +indazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +benzisoxazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of benzoxazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +2,1-benzisoxazole rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of naphthalene rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of octahydronaphthalene rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 2h-1-benzopyran rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +quinoline rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of isoquinoline rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of cinnoline rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +quinazoline rings count | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,8-napthyhridine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,7-napththyridine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1,5-napththridine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +1,6-napthyridine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +2h-1,3-benzoxazine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +2h-1,2-benzoxazine rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of anthracene rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +phenanthrene rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +phenalene rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of fluorene rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of carbazole rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of xanthene rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of acridine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +norpinane rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +number of 7h-purine rings | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +steroid-ring-system rings count | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain cyclopropane rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is spiropentane ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain cyclobutane rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain cyclopentane rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain furan rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is thiophene ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain pyrrole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 2h-pyrrole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 3h-pyrrole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain pyrazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 2h-imidazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,3-dithiole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 3h-1,2-oxathiole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain isoxazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is oxazole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is thiazole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain isothiazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,2,5-oxadiazole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,2,4-dioxazole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,3,2-dioxazole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,3-oxathiole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is benzene ring present | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is cyclohexane ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 2h-pyran rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 4h-pyran ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 2h-pyran-2-one ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,2-dioxin ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,3-dioxin rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain pyridine rin | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain pyridazine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain pyrimidine rin | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain pyrazine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is piperazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,2,4-triazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,2,3-triazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 6h-1,3-oxazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 6h-1,2-oxazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,4-oxazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 2h-1,2-oxazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,2,5-oxathiazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,2,6-oxathiazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,2,4-oxadiazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain morpholine rin | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain azepine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain oxepin rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is thiepin ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is indene ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 2h-indene rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain benzofuran rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is isobenzofuran ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is benzo-b-thiophene ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is benzo-c-thiophene ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is indole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 3h-indole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1h-indole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is cyclopenta-b-pyridine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain indazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is benzisoxazole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain benzoxazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 2,1-benzisoxazole ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain naphthalene rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is octahydronaphthalene ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is quinoline ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is isoquinoline ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain cinnoline rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain quinazoline rin | 1.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,8-napthyhridine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 1,5-napththridine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is 4h-1,3-benzoxazine ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is anthracene ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain phenanthrene rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain phenalene rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain fluorene rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain carbazole rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is xanthene ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain acridine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is norpinane ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +does the molecule contain 7h-purine rin | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +is steroid-ring-system ring present | 0.0000 | c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 +total number of single bonds | 76.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +total number of double bonds | 3.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of triple bonds | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +total number of quadruple bonds | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of quintuple bonds | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +hextuple bonds count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +one and a half bonds count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +total number of two and a half bonds | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +three and a half bonds count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of four and a half bonds | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +five and a half bonds count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +total number of aromatic bonds | 23.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +ionic bonds count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of hydrogen bonds | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +total number of three-center bonds | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +total number of dative one-electron bonds | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +dative two-electron bonds count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +zero-order bonds count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of bonds | 102.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of rotable bonds | 23.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +total number of valence electrons | 306.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +molecular weight | 0.2298 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +percent of carbon atoms | 0.3918 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +hydrogen atoms ratio | 0.4124 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +nitrogen atoms ratio | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +percent of oxygen atoms | 0.1959 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +total number of carbon atoms | 38.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +total number of hydrogen atoms | 40.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of nitrogen atoms | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +oxygen atoms count | 19.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of atoms | 97.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +total number of hydrogen bond acceptors | 19.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +hydrogen bond donors count | 9.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +first PMI | 0.0648 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +second principal moments ratio (PMI) | 0.0344 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +2nd principal moments ratio (PMI) | 0.0476 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +asphericity of a molecule | 0.1133 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +eccentricity | 0.9492 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1st normalized principal moments ratio | 0.3147 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +2nd normalized principal moments ratio | 0.7172 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +root-mean-square distance of the atoms from its center of mass | 7.0067 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +closeness to a perfect sphere | 0.0641 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of unique environments for carbon | 35.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +unique canonical hydrogen rankings | 30.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of unique environments for nitrogen | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of unique environments for oxygen | 18.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of unique environments for phosphorus | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of unique environments for sulfur | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +unique canonical fluorine rankings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +unique canonical chlorine rankings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +unique canonical bromine rankings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +unique canonical iodine rankings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of CHO2 groups | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of CO groups | 1.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +ether group count | 7.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +alkanol group count | 9.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of HSR groups | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +halogen group count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of amine groups | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of amide groups | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +ketone group count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is carboxyl group present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is carbonyl group present | 1.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is ether group present | 1.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain alkanol group | 1.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is thiol group present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain halogen group | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is amine group present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is amide group present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain ketone group | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of cyclopropane rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +spiropentane rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of cyclobutane rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of cyclopentane rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of furan rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of thiophene rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of pyrrole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 2h-pyrrole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 3h-pyrrole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +pyrazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 2h-imidazole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,2,3-triazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,2,4-triazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,2-dithiole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,3-dithiole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 3h-1,2-oxathiole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +isoxazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of oxazole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +thiazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of isothiazole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,2,3-oxadiazole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,2,4-oxadiazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,2,5-oxadiazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,3,4-oxadiazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,2,3,4-oxatriazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,2,3,5-oxatriazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,2,4-dioxazole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,3,2-dioxazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,3,4-dioxazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,3-oxathiole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +benzene rings count | 3.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +cyclohexane rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +2h-pyran rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 4h-pyran rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +2h-pyran-2-one rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 4h-pyran-4-one rings | 1.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,2-dioxin rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,3-dioxin rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +pyridine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of pyridazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +pyrimidine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +pyrazine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of piperazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,3,5-triazine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,2,4-triazine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,2,3-triazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +4h-1,2-oxazine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 2h-1,3-oxazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 6h-1,3-oxazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 6h-1,2-oxazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,4-oxazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +2h-1,2-oxazine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +4h-1,4-oxazine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,2,5-oxathiazine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,2,6-oxathiazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,2,4-oxadiazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,3,5-oxadiazine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of morpholine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of azepine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +oxepin rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of thiepin rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +4h-1,2-diazepine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +indene rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 2h-indene rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of benzofuran rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of isobenzofuran rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +benzo-b-thiophene rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +benzo-c-thiophene rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +indole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 3h-indole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1h-indole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +cyclopenta-b-pyridine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +pyrano-3,4-b--pyrrole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of indazole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +benzisoxazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +benzoxazole rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 2,1-benzisoxazole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of naphthalene rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +octahydronaphthalene rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 2h-1-benzopyran rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +2h-1-benzopyran-2-one rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +4h-1-benzopyran-4-one rings count | 1.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +3h-2-benzopyran-1-one rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +quinoline rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +isoquinoline rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +cinnoline rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +quinazoline rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,8-napthyhridine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1,7-napththyridine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,5-napththridine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +1,6-napthyridine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 2h-1,3-benzoxazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 1h-2,3-benzoxazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of 2h-1,2-benzoxazine rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +4h-1,3-benzoxazine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +anthracene rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of phenanthrene rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +phenalene rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of fluorene rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of carbazole rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +number of xanthene rings | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +acridine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +norpinane rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +7h-purine rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +steroid-ring-system rings count | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain cyclopropane rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain spiropentane rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is cyclobutane ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain cyclopentane rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is furan ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain thiophene rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is pyrrole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 2h-pyrrole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 3h-pyrrole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain pyrazole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 2h-imidazole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,2,3-triazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,2-dithiole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,3-dithiole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 3h-1,2-oxathiole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain isoxazole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is oxazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is thiazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain isothiazole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,2,4-oxadiazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,2,5-oxadiazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,2,3,5-oxatriazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,2,4-dioxazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,3,2-dioxazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,3,4-dioxazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is benzene ring present | 1.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain cyclohexane rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 2h-pyran rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 4h-pyran ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 4h-pyran-4-one ring present | 1.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,3-dioxin ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is pyridine ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain pyridazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain pyrimidine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is pyrazine ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain piperazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,3,5-triazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,2,4-triazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,2,3-triazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,4-oxazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 4h-1,4-oxazine ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is morpholine ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is azepine ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain oxepin rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is thiepin ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 4h-1,2-diazepine ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain indene rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 2h-indene ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain benzofuran rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain isobenzofuran rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is benzo-b-thiophene ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain benzo-c-thiophene rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is indole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 3h-indole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1h-indole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain indazole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is benzisoxazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is benzoxazole ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain naphthalene rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is octahydronaphthalene ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 2h-1-benzopyran ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 4h-1-benzopyran-4-one rin | 1.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 3h-2-benzopyran-1-one ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is quinoline ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is isoquinoline ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain cinnoline rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain quinazoline rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 1,8-napthyhridine ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,7-napththyridine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,5-napththridine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain anthracene rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain phenanthrene rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain phenalene rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain fluorene rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain carbazole rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +does the molecule contain xanthene rin | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is acridine ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is norpinane ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is 7h-purine ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +is steroid-ring-system ring present | 0.0000 | COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O +single bonds count | 38.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of double bonds | 2.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of triple bonds | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +total number of quadruple bonds | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +quintuple bonds count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +total number of hextuple bonds | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +total number of one and a half bonds | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +two and a half bonds count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +three and a half bonds count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of four and a half bonds | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +five and a half bonds count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +total number of aromatic bonds | 11.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +ionic bonds count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of hydrogen bonds | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +total number of three-center bonds | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +total number of dative one-electron bonds | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +total number of dative two-electron bonds | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of zero-order bonds | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +bonds count | 51.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +total number of rotable bonds | 6.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +total number of valence electrons | 132.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +molecular weight | 0.0967 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +percent of carbon atoms | 0.4082 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +ratio of hydrogen atoms | 0.4898 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +nitrogen atoms ratio | 0.0408 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +oxygen atoms ratio | 0.0612 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +carbon atoms count | 20.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of hydrogen atoms | 24.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of nitrogen atoms | 2.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +oxygen atoms count | 3.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of atoms | 49.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of hydrogen bond acceptors | 3.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of hydrogen bond donors | 2.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +first principal moments ratio | 0.0113 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +second principal moments ratio (PMI) | 0.0050 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +2nd principal moments ratio (PMI) | 0.0068 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.3658 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +eccentricity | 0.9224 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +first NPR | 0.3862 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +second NPR | 0.7303 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +RMS distance of the molecule's atoms from its center of mass | 4.1392 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +spherocity index | 0.2118 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of unique environments for carbon | 16.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +unique canonical hydrogen rankings | 14.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +unique canonical nitrogen rankings | 2.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +unique canonical oxygen rankings | 3.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of unique environments for phosphorus | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of unique environments for sulfur | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of unique environments for fluorine | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +unique canonical chlorine rankings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +unique canonical bromine rankings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of unique environments for iodine | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of CHO2 groups | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +carbonyl group count | 2.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +ether group count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +alkanol group count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of HSR groups | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +halogen group count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of amine groups | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of amide groups | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +ketone group count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is carboxyl group present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is carbonyl group present | 1.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is ether group present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is alkanol group present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is thiol group present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is halogen group present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is amine group present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is amide group present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain ketone group | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of cyclopropane rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of spiropentane rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of cyclobutane rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of cyclopentane rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +furan rings count | 1.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +thiophene rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +pyrrole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 2h-pyrrole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 3h-pyrrole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +pyrazole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +2h-imidazole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,2,3-triazole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,2,4-triazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,2-dithiole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,3-dithiole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +isoxazole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of oxazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +thiazole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of isothiazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,3,2-dioxazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,3,4-dioxazole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,3-oxathiole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +benzene rings count | 1.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +cyclohexane rings count | 1.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 2h-pyran rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +4h-pyran rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +2h-pyran-2-one rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +4h-pyran-4-one rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,2-dioxin rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,3-dioxin rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +pyridine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of pyridazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of pyrimidine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of pyrazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of piperazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,3,5-triazine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,2,4-triazine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,2,3-triazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +4h-1,2-oxazine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 6h-1,2-oxazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,4-oxazine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +2h-1,2-oxazine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,3,5-oxadiazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of morpholine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of azepine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +oxepin rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +thiepin rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +4h-1,2-diazepine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +indene rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 2h-indene rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of benzofuran rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of isobenzofuran rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +benzo-b-thiophene rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +benzo-c-thiophene rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of indole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 3h-indole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1h-indole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +indazole rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of benzisoxazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of benzoxazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 2,1-benzisoxazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of naphthalene rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +octahydronaphthalene rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 2h-1-benzopyran rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +quinoline rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of isoquinoline rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of cinnoline rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of quinazoline rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,7-napththyridine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 1,5-napththridine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1,6-napthyridine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of anthracene rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of phenanthrene rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +phenalene rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of fluorene rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of carbazole rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of xanthene rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of acridine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +norpinane rings count | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of 7h-purine rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +number of steroid-ring-system rings | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is spiropentane ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is cyclopentane ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain furan rin | 1.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is thiophene ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain pyrrole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain pyrazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,2,4-triazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,2-dithiole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is isoxazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain oxazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain thiazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is isothiazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,3,4-dioxazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is benzene ring present | 1.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain cyclohexane rin | 1.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 2h-pyran ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is pyridine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is pyridazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is pyrimidine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is pyrazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is piperazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,3,5-triazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,2,4-triazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,2,3-triazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is morpholine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is azepine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain oxepin rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is thiepin ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is indene ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 2h-indene ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is benzofuran ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is isobenzofuran ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is benzo-b-thiophene ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is indole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 3h-indole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1h-indole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain indazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is benzisoxazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is benzoxazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is naphthalene ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is octahydronaphthalene ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 2h-1-benzopyran ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is quinoline ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is isoquinoline ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain cinnoline rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain quinazoline rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 1,5-napththridine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 2h-1,3-benzoxazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 2h-1,2-benzoxazine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain anthracene rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is phenanthrene ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain phenalene rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is fluorene ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +does the molecule contain carbazole rin | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is xanthene ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is acridine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is norpinane ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is 7h-purine ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +is steroid-ring-system ring present | 0.0000 | O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1 +single bonds count | 46.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +total number of double bonds | 4.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of triple bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +quadruple bonds count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of quintuple bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of hextuple bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of one and a half bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +total number of two and a half bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +total number of three and a half bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of four and a half bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +five and a half bonds count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of aromatic bonds | 12.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +ionic bonds count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +total number of hydrogen bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of three-center bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of dative one-electron bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of dative two-electron bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of zero-order bonds | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +total number of bonds | 62.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of rotable bonds | 12.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +valence electrons count | 172.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +mass of a molecule | 0.1314 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +percent of carbon atoms | 0.3833 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +percent of hydrogen atoms | 0.4667 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +ratio of nitrogen atoms | 0.0333 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +ratio of oxygen atoms | 0.1000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +carbon atoms count | 23.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of hydrogen atoms | 28.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +nitrogen atoms count | 2.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +oxygen atoms count | 6.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +total number of atoms | 60.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +hydrogen bond acceptors count | 6.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +hydrogen bond donors count | 1.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +first PMI | 0.0157 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +second principal moments ratio (PMI) | 0.0160 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +third PMI | 0.0179 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +the deviation of a surface or object from a perfect sphere | 0.3888 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +eccentricity of a molecule | 0.9793 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1st normalized principal moments ratio | 0.2023 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +2nd normalized principal moments ratio | 0.8859 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +radius of gyration of a molecule | 5.7455 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +closeness to a perfect sphere | 0.2248 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +unique canonical carbon rankings | 23.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +unique canonical hydrogen rankings | 16.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +unique canonical nitrogen rankings | 2.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +unique canonical oxygen rankings | 5.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of unique environments for phosphorus | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of unique environments for sulfur | 1.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of unique environments for fluorine | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +unique canonical chlorine rankings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of unique environments for bromine | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of unique environments for iodine | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of CHO2 groups | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of CO groups | 2.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +ether group count | 2.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +alkanol group count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +thiol group count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of halogen groups | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +amine group count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +amide group count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +ketone group count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is carboxyl group present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain carbonyl group | 1.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is ether group present | 1.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain alkanol group | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain thiol group | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain halogen group | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain amine group | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is amide group present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is ketone group present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +cyclopropane rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +spiropentane rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of cyclobutane rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of cyclopentane rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of furan rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +thiophene rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +pyrrole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 2h-pyrrole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +3h-pyrrole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +pyrazole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 2h-imidazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,2,3-triazole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,2,4-triazole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,2-dithiole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,3-dithiole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 3h-1,2-oxathiole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of isoxazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of oxazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of thiazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of isothiazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,2,3-oxadiazole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,2,4-oxadiazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,2,5-oxadiazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,3,4-oxadiazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,2,3,4-oxatriazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,2,3,5-oxatriazole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 3h-1,2,3-dioxazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,2,4-dioxazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,3,2-dioxazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,3,4-dioxazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +5h-1,2,5-oxathiazole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,3-oxathiole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of benzene rings | 2.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +cyclohexane rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +2h-pyran rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 4h-pyran rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 2h-pyran-2-one rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 4h-pyran-4-one rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,2-dioxin rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,3-dioxin rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +pyridine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +pyridazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +pyrimidine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of pyrazine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +piperazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,3,5-triazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,2,4-triazine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,2,3-triazine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 4h-1,2-oxazine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +2h-1,3-oxazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 6h-1,3-oxazine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +6h-1,2-oxazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,4-oxazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +2h-1,2-oxazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 4h-1,4-oxazine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,2,5-oxathiazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,2,6-oxathiazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,2,4-oxadiazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,3,5-oxadiazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +morpholine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +azepine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +oxepin rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +thiepin rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +4h-1,2-diazepine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +indene rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 2h-indene rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +benzofuran rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +isobenzofuran rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of benzo-b-thiophene rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of benzo-c-thiophene rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of indole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +3h-indole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1h-indole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +cyclopenta-b-pyridine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of indazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +benzisoxazole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of benzoxazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 2,1-benzisoxazole rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of naphthalene rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of octahydronaphthalene rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +2h-1-benzopyran rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +2h-1-benzopyran-2-one rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 4h-1-benzopyran-4-one rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1h-2-benzopyran-1-one rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +quinoline rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +isoquinoline rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +cinnoline rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of quinazoline rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,8-napthyhridine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,7-napththyridine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +1,5-napththridine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1,6-napthyridine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +2h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 1h-2,3-benzoxazine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 2h-1,2-benzoxazine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +4h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +anthracene rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of phenanthrene rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +phenalene rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +fluorene rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +carbazole rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +xanthene rings count | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of acridine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of norpinane rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of 7h-purine rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +number of steroid-ring-system rings | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain cyclopropane rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is spiropentane ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is cyclobutane ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain cyclopentane rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is furan ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is thiophene ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain pyrrole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 2h-pyrrole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 3h-pyrrole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain pyrazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 2h-imidazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,2,3-triazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,2,4-triazole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is isoxazole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is oxazole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is thiazole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain isothiazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,2,4-oxadiazole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,3,4-oxadiazole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,2,3,4-oxatriazole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,3,4-dioxazole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,3-oxathiole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain benzene rin | 1.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain cyclohexane rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 2h-pyran ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 4h-pyran ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 4h-pyran-4-one ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,2-dioxin rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,3-dioxin rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain pyridine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain pyridazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain pyrimidine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is pyrazine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is piperazine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,3,5-triazine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,2,4-triazine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,2,3-triazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 6h-1,2-oxazine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,4-oxazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 2h-1,2-oxazine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,2,5-oxathiazine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain morpholine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is azepine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is oxepin ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain thiepin rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 4h-1,2-diazepine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain indene rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 2h-indene ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is benzofuran ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain isobenzofuran rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain benzo-b-thiophene rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is benzo-c-thiophene ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is indole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 3h-indole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1h-indole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is cyclopenta-b-pyridine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain indazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is benzisoxazole ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain benzoxazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain naphthalene rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain octahydronaphthalene rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 2h-1-benzopyran ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 3h-2-benzopyran-1-one ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is quinoline ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is isoquinoline ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain cinnoline rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is quinazoline ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,7-napththyridine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1,5-napththridine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 2h-1,3-benzoxazine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 4h-1,3-benzoxazine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is anthracene ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is phenanthrene ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is phenalene ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is fluorene ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain carbazole rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain xanthene rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is acridine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is norpinane ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +is 7h-purine ring present | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +does the molecule contain steroid-ring-system rin | 0.0000 | COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC +total number of single bonds | 37.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of double bonds | 1.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +total number of triple bonds | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +total number of quadruple bonds | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +quintuple bonds count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of hextuple bonds | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +total number of one and a half bonds | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +two and a half bonds count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +total number of three and a half bonds | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +four and a half bonds count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +five and a half bonds count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +aromatic bonds count | 12.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +ionic bonds count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +hydrogen bonds count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +three-center bonds count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +total number of dative one-electron bonds | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of dative two-electron bonds | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +total number of zero-order bonds | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +bonds count | 50.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +rotable bonds count | 13.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of valence electrons | 152.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +molecular weight | 0.1227 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +percent of carbon atoms | 0.3469 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +hydrogen atoms ratio | 0.4286 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +percent of nitrogen atoms | 0.1020 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +ratio of oxygen atoms | 0.0816 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +carbon atoms count | 17.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +total number of hydrogen atoms | 21.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of nitrogen atoms | 5.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of oxygen atoms | 4.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +atoms count | 49.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +hydrogen bond acceptors count | 9.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of hydrogen bond donors | 2.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +first PMI | 0.0123 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +second principal moments ratio (PMI) | 0.0149 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +third PMI | 0.0161 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +the deviation of a surface or object from a perfect sphere | 0.5458 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +eccentricity | 0.9841 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +first NPR | 0.1777 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +second NPR | 0.9174 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +RMS distance of the molecule's atoms from its center of mass | 5.6379 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +closeness to a perfect sphere | 0.1149 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +unique canonical carbon rankings | 14.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of unique environments for hydrogen | 9.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +unique canonical nitrogen rankings | 3.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of unique environments for oxygen | 4.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +unique canonical phosphorus rankings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of unique environments for sulfur | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of unique environments for fluorine | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +unique canonical chlorine rankings | 2.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of unique environments for bromine | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +unique canonical iodine rankings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +carboxyl group count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +carbonyl group count | 1.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of C4H10O groups | 3.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +alkanol group count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +thiol group count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of halogen groups | 2.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +amine group count | 2.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +amide group count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of ketone groups | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is carboxyl group present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain carbonyl group | 1.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain ether group | 1.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain alkanol group | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is thiol group present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is halogen group present | 1.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain amine group | 1.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is amide group present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is ketone group present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of cyclopropane rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +spiropentane rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of cyclobutane rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +cyclopentane rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +furan rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of thiophene rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of pyrrole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 2h-pyrrole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 3h-pyrrole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +pyrazole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +2h-imidazole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,2,3-triazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,2,4-triazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,2-dithiole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,3-dithiole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +3h-1,2-oxathiole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of isoxazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of oxazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of thiazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of isothiazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,2,3-oxadiazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,2,4-oxadiazole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,2,5-oxadiazole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,3,4-oxadiazole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,2,3,5-oxatriazole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,2,4-dioxazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,3,2-dioxazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,3,4-dioxazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,3-oxathiole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +benzene rings count | 1.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of cyclohexane rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +2h-pyran rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 4h-pyran rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +2h-pyran-2-one rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +4h-pyran-4-one rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,2-dioxin rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,3-dioxin rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +pyridine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of pyridazine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of pyrimidine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +pyrazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +piperazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,3,5-triazine rings count | 1.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,2,4-triazine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,2,3-triazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 4h-1,2-oxazine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +2h-1,3-oxazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +6h-1,3-oxazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +6h-1,2-oxazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,4-oxazine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +2h-1,2-oxazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +4h-1,4-oxazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,2,5-oxathiazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,2,6-oxathiazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,2,4-oxadiazine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,3,5-oxadiazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of morpholine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +azepine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +oxepin rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of thiepin rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 4h-1,2-diazepine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of indene rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +2h-indene rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of benzofuran rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of isobenzofuran rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of benzo-b-thiophene rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of benzo-c-thiophene rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of indole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +3h-indole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1h-indole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +cyclopenta-b-pyridine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of indazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of benzisoxazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +benzoxazole rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 2,1-benzisoxazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of naphthalene rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of octahydronaphthalene rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 2h-1-benzopyran rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +2h-1-benzopyran-2-one rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +4h-1-benzopyran-4-one rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1h-2-benzopyran-1-one rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +3h-2-benzopyran-1-one rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +quinoline rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +isoquinoline rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of cinnoline rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of quinazoline rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1,8-napthyhridine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,7-napththyridine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,5-napththridine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +1,6-napthyridine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +2h-1,3-benzoxazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +4h-3,1-benzoxazine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of 4h-1,3-benzoxazine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of anthracene rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +phenanthrene rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of phenalene rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +fluorene rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of carbazole rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +xanthene rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of acridine rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +norpinane rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +7h-purine rings count | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +number of steroid-ring-system rings | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain cyclopropane rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is spiropentane ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is cyclobutane ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is cyclopentane ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is furan ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is thiophene ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain pyrrole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 2h-pyrrole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain pyrazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 2h-imidazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,2-dithiole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,3-dithiole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 3h-1,2-oxathiole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain isoxazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain oxazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain thiazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain isothiazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,2,3-oxadiazole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,2,5-oxadiazole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,2,4-dioxazole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,3-oxathiole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain benzene rin | 1.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is cyclohexane ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 2h-pyran ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 4h-pyran rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,2-dioxin ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain pyridine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is pyridazine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is pyrimidine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is pyrazine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is piperazine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,3,5-triazine ring present | 1.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 4h-1,2-oxazine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,4-oxazine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 2h-1,2-oxazine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,2,5-oxathiazine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,3,5-oxadiazine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain morpholine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is azepine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain oxepin rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain thiepin rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 4h-1,2-diazepine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is indene ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 2h-indene ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain benzofuran rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is isobenzofuran ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is benzo-c-thiophene ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain indole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 3h-indole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1h-indole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is cyclopenta-b-pyridine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is indazole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is benzisoxazole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain benzoxazole rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 2,1-benzisoxazole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain naphthalene rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is octahydronaphthalene ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain quinoline rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain isoquinoline rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is cinnoline ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is quinazoline ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 1,8-napthyhridine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,5-napththridine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain anthracene rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is phenanthrene ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is phenalene ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is fluorene ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is carbazole ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain xanthene rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is acridine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is norpinane ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +is 7h-purine ring present | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +does the molecule contain steroid-ring-system rin | 0.0000 | CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1 +single bonds count | 20.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +double bonds count | 5.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +total number of triple bonds | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +quadruple bonds count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +total number of quintuple bonds | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +hextuple bonds count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +one and a half bonds count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +two and a half bonds count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of three and a half bonds | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +total number of four and a half bonds | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +five and a half bonds count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +total number of aromatic bonds | 12.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +ionic bonds count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +hydrogen bonds count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of three-center bonds | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of dative one-electron bonds | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +dative two-electron bonds count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of zero-order bonds | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +bonds count | 37.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of rotable bonds | 8.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of valence electrons | 132.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +molecular weight | 0.1024 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +ratio of carbon atoms | 0.4118 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +percent of hydrogen atoms | 0.2353 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +percent of nitrogen atoms | 0.1176 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +percent of oxygen atoms | 0.2353 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +carbon atoms count | 14.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +hydrogen atoms count | 8.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of nitrogen atoms | 4.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +total number of oxygen atoms | 8.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +atoms count | 34.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of hydrogen bond acceptors | 12.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +total number of hydrogen bond donors | 8.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1st principal moments ratio | 0.0048 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +2nd principal moments ratio | 0.0077 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +third PMI | 0.0087 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +the deviation of a surface or object from a perfect sphere | 0.6649 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +eccentricity of a molecule | 0.9918 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1st normalized principal moments ratio | 0.1281 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +2nd normalized principal moments ratio | 0.8719 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +RMS distance of the molecule's atoms from its center of mass | 4.4399 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +spherocity index of a molecule | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +unique canonical carbon rankings | 4.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of unique environments for hydrogen | 2.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +unique canonical nitrogen rankings | 1.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of unique environments for oxygen | 2.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +unique canonical phosphorus rankings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of unique environments for sulfur | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of unique environments for fluorine | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +unique canonical chlorine rankings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +unique canonical bromine rankings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +unique canonical iodine rankings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +carboxyl group count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of CO groups | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +ether group count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +alkanol group count | 8.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of HSR groups | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of halogen groups | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of amine groups | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of amide groups | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +ketone group count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is carboxyl group present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain carbonyl group | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is ether group present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is alkanol group present | 1.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain thiol group | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is halogen group present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain amine group | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain amide group | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is ketone group present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of cyclopropane rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +spiropentane rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +cyclobutane rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +cyclopentane rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of furan rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of thiophene rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of pyrrole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 2h-pyrrole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +3h-pyrrole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +pyrazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +2h-imidazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,2,3-triazole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,2,4-triazole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,2-dithiole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,3-dithiole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 3h-1,2-oxathiole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +isoxazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +oxazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +thiazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of isothiazole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,2,3-oxadiazole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,2,4-oxadiazole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,2,5-oxadiazole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,3,4-oxadiazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,2,3,5-oxatriazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +3h-1,2,3-dioxazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,2,4-dioxazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,3,2-dioxazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,3,4-dioxazole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,3-oxathiole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +benzene rings count | 2.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +cyclohexane rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 2h-pyran rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 4h-pyran rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 2h-pyran-2-one rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +4h-pyran-4-one rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,2-dioxin rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,3-dioxin rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of pyridine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +pyridazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +pyrimidine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +pyrazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of piperazine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,3,5-triazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,2,4-triazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,2,3-triazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 4h-1,2-oxazine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +2h-1,3-oxazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 6h-1,3-oxazine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 6h-1,2-oxazine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,4-oxazine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +2h-1,2-oxazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 4h-1,4-oxazine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,2,5-oxathiazine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,2,6-oxathiazine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,2,4-oxadiazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,3,5-oxadiazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of morpholine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of azepine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +oxepin rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of thiepin rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +4h-1,2-diazepine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +indene rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +2h-indene rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of benzofuran rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of isobenzofuran rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of benzo-b-thiophene rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +benzo-c-thiophene rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of indole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +3h-indole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1h-indole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +cyclopenta-b-pyridine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +pyrano-3,4-b--pyrrole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of indazole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +benzisoxazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +benzoxazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 2,1-benzisoxazole rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of naphthalene rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of octahydronaphthalene rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 2h-1-benzopyran rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +4h-1-benzopyran-4-one rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +3h-2-benzopyran-1-one rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +quinoline rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +isoquinoline rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +cinnoline rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of quinazoline rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,8-napthyhridine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,7-napththyridine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1,5-napththridine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +1,6-napthyridine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +2h-1,3-benzoxazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 2h-1,4-benzoxazine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 1h-2,3-benzoxazine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of 4h-3,1-benzoxazine rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +2h-1,2-benzoxazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +4h-1,3-benzoxazine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +anthracene rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of phenanthrene rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +phenalene rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +fluorene rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +carbazole rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +number of xanthene rings | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +acridine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +norpinane rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +7h-purine rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +steroid-ring-system rings count | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain cyclopropane rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is spiropentane ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain cyclobutane rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain cyclopentane rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain furan rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is thiophene ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is pyrrole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 2h-pyrrole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 3h-pyrrole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain pyrazole rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 2h-imidazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,2-dithiole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,3-dithiole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 3h-1,2-oxathiole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is isoxazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is oxazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is thiazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is isothiazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,2,3-oxadiazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,2,4-oxadiazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,3,4-oxadiazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,2,4-dioxazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,3-oxathiole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain benzene rin | 1.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain cyclohexane rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 2h-pyran rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 4h-pyran ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 2h-pyran-2-one ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 4h-pyran-4-one ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,2-dioxin ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,3-dioxin ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is pyridine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is pyridazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is pyrimidine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain pyrazine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is piperazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,2,4-triazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 4h-1,2-oxazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 6h-1,3-oxazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 6h-1,2-oxazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,4-oxazine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,2,5-oxathiazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,2,6-oxathiazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is morpholine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain azepine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain oxepin rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is thiepin ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 4h-1,2-diazepine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is indene ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 2h-indene rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain benzofuran rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is isobenzofuran ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is benzo-b-thiophene ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is benzo-c-thiophene ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain indole rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 3h-indole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1h-indole rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is indazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is benzisoxazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain benzoxazole rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 2,1-benzisoxazole ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain naphthalene rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain octahydronaphthalene rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain quinoline rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is isoquinoline ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is cinnoline ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain quinazoline rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1,7-napththyridine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,5-napththridine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 2h-1,4-benzoxazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 1h-2,3-benzoxazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 2h-1,2-benzoxazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is 4h-1,3-benzoxazine ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain anthracene rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is phenanthrene ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain phenalene rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is fluorene ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain carbazole rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain xanthene rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain acridine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain norpinane rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +does the molecule contain 7h-purine rin | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +is steroid-ring-system ring present | 0.0000 | Oc1c(O)c(O)c2c(c1O)=NC(=C1N=c3c(O)c(O)c(O)c(O)c3=N1)N=2 +single bonds count | 45.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +total number of double bonds | 2.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +triple bonds count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of quadruple bonds | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +total number of quintuple bonds | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +hextuple bonds count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of one and a half bonds | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +two and a half bonds count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +total number of three and a half bonds | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +four and a half bonds count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +total number of five and a half bonds | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +aromatic bonds count | 11.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +ionic bonds count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +total number of hydrogen bonds | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of three-center bonds | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +dative one-electron bonds count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of dative two-electron bonds | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +zero-order bonds count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +bonds count | 58.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of rotable bonds | 10.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +valence electrons count | 152.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +molecular weight | 0.1152 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +percent of carbon atoms | 0.3750 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +ratio of hydrogen atoms | 0.5000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +percent of nitrogen atoms | 0.0357 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +percent of oxygen atoms | 0.0714 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +carbon atoms count | 21.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of hydrogen atoms | 28.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of nitrogen atoms | 2.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of oxygen atoms | 4.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +atoms count | 56.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +hydrogen bond acceptors count | 5.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of hydrogen bond donors | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1st principal moments ratio | 0.0051 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +2nd principal moments ratio | 0.0121 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +third PMI | 0.0126 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +the deviation of a surface or object from a perfect sphere | 0.2288 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +eccentricity of a molecule | 0.9957 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +first NPR | 0.0930 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +second normalized principal moments ratio | 0.9536 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +RMS distance of the molecule's atoms from its center of mass | 5.0886 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +spherocity index of a molecule | 0.0772 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +unique canonical carbon rankings | 19.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of unique environments for hydrogen | 14.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +unique canonical nitrogen rankings | 2.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +unique canonical oxygen rankings | 4.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +unique canonical phosphorus rankings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of unique environments for sulfur | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of unique environments for fluorine | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +unique canonical chlorine rankings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +unique canonical bromine rankings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of unique environments for iodine | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +carboxyl group count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of carbonyl groups | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +ether group count | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +alkanol group count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of thiol groups | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of halogen groups | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of amine groups | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of amide groups | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of ketone groups | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain carboxyl group | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain carbonyl group | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is ether group present | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is alkanol group present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain thiol group | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is halogen group present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain amine group | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is amide group present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is ketone group present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of cyclopropane rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +spiropentane rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of cyclobutane rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +cyclopentane rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +furan rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +thiophene rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +pyrrole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 2h-pyrrole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +3h-pyrrole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +pyrazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 2h-imidazole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,2,3-triazole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,2,4-triazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,2-dithiole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,3-dithiole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 3h-1,2-oxathiole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of isoxazole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +oxazole rings count | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +thiazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +isothiazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,2,3-oxadiazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,2,5-oxadiazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,3,4-oxadiazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,2,3,5-oxatriazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,3,4-dioxazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,3-oxathiole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +benzene rings count | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of cyclohexane rings | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 2h-pyran rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +4h-pyran rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +2h-pyran-2-one rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 4h-pyran-4-one rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,2-dioxin rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,3-dioxin rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of pyridine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +pyridazine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of pyrimidine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +pyrazine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +piperazine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,3,5-triazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,2,4-triazine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,2,3-triazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +4h-1,2-oxazine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +6h-1,2-oxazine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,4-oxazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +4h-1,4-oxazine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,2,5-oxathiazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,2,4-oxadiazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +morpholine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +azepine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +oxepin rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of thiepin rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +4h-1,2-diazepine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +indene rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 2h-indene rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +benzofuran rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +isobenzofuran rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +benzo-b-thiophene rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of benzo-c-thiophene rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +indole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 3h-indole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1h-indole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +indazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +benzisoxazole rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of benzoxazole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of naphthalene rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +octahydronaphthalene rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +2h-1-benzopyran rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +quinoline rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of isoquinoline rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +cinnoline rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of quinazoline rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,8-napthyhridine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 1,7-napththyridine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,5-napththridine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1,6-napthyridine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +2h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +anthracene rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of phenanthrene rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +phenalene rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of fluorene rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of carbazole rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +xanthene rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of acridine rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +number of norpinane rings | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +7h-purine rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +steroid-ring-system rings count | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain cyclopropane rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is spiropentane ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain cyclobutane rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain cyclopentane rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain furan rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is thiophene ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain pyrrole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 3h-pyrrole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is pyrazole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 2h-imidazole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain isoxazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain oxazole rin | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is thiazole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain isothiazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,2,3-oxadiazole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,2,4-dioxazole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,3,4-dioxazole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain benzene rin | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is cyclohexane ring present | 1.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 2h-pyran rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 4h-pyran ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 4h-pyran-4-one ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,2-dioxin ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,3-dioxin ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is pyridine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is pyridazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is pyrimidine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is pyrazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain piperazine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,2,4-triazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is morpholine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain azepine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is oxepin ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is thiepin ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is indene ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 2h-indene ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain benzofuran rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is benzo-c-thiophene ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain indole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 3h-indole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1h-indole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is indazole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is benzoxazole ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain naphthalene rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is octahydronaphthalene ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 2h-1-benzopyran ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is quinoline ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is isoquinoline ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is cinnoline ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain quinazoline rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,8-napthyhridine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,7-napththyridine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1,5-napththridine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain anthracene rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain phenanthrene rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is phenalene ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain fluorene rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain carbazole rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is xanthene ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is acridine ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +is norpinane ring present | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain 7h-purine rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1 +single bonds count | 14.0000 | CC1NCNO1 +number of double bonds | 0.0000 | CC1NCNO1 +triple bonds count | 0.0000 | CC1NCNO1 +quadruple bonds count | 0.0000 | CC1NCNO1 +total number of quintuple bonds | 0.0000 | CC1NCNO1 +hextuple bonds count | 0.0000 | CC1NCNO1 +number of one and a half bonds | 0.0000 | CC1NCNO1 +total number of two and a half bonds | 0.0000 | CC1NCNO1 +total number of three and a half bonds | 0.0000 | CC1NCNO1 +total number of four and a half bonds | 0.0000 | CC1NCNO1 +number of five and a half bonds | 0.0000 | CC1NCNO1 +aromatic bonds count | 0.0000 | CC1NCNO1 +ionic bonds count | 0.0000 | CC1NCNO1 +number of hydrogen bonds | 0.0000 | CC1NCNO1 +number of three-center bonds | 0.0000 | CC1NCNO1 +number of dative one-electron bonds | 0.0000 | CC1NCNO1 +number of dative two-electron bonds | 0.0000 | CC1NCNO1 +total number of zero-order bonds | 0.0000 | CC1NCNO1 +number of bonds | 14.0000 | CC1NCNO1 +total number of rotable bonds | 1.0000 | CC1NCNO1 +number of valence electrons | 36.0000 | CC1NCNO1 +molecular mass | 0.0237 | CC1NCNO1 +ratio of carbon atoms | 0.2143 | CC1NCNO1 +hydrogen atoms ratio | 0.5714 | CC1NCNO1 +ratio of nitrogen atoms | 0.1429 | CC1NCNO1 +percent of oxygen atoms | 0.0714 | CC1NCNO1 +carbon atoms count | 3.0000 | CC1NCNO1 +number of hydrogen atoms | 8.0000 | CC1NCNO1 +nitrogen atoms count | 2.0000 | CC1NCNO1 +oxygen atoms count | 1.0000 | CC1NCNO1 +atoms count | 14.0000 | CC1NCNO1 +total number of hydrogen bond acceptors | 3.0000 | CC1NCNO1 +number of hydrogen bond donors | 2.0000 | CC1NCNO1 +1st principal moments ratio | 0.0004 | CC1NCNO1 +second principal moments ratio (PMI) | 0.0002 | CC1NCNO1 +third principal moments ratio | 0.0002 | CC1NCNO1 +the deviation of a surface or object from a perfect sphere | 0.2741 | CC1NCNO1 +eccentricity | 0.9272 | CC1NCNO1 +1st normalized principal moments ratio | 0.3747 | CC1NCNO1 +second NPR | 0.7506 | CC1NCNO1 +root-mean-square distance of the atoms from its center of mass | 1.5398 | CC1NCNO1 +closeness to a perfect sphere | 0.3606 | CC1NCNO1 +number of unique environments for carbon | 3.0000 | CC1NCNO1 +number of unique environments for hydrogen | 5.0000 | CC1NCNO1 +number of unique environments for nitrogen | 2.0000 | CC1NCNO1 +number of unique environments for oxygen | 1.0000 | CC1NCNO1 +unique canonical phosphorus rankings | 0.0000 | CC1NCNO1 +number of unique environments for sulfur | 0.0000 | CC1NCNO1 +unique canonical fluorine rankings | 0.0000 | CC1NCNO1 +unique canonical chlorine rankings | 0.0000 | CC1NCNO1 +unique canonical bromine rankings | 0.0000 | CC1NCNO1 +unique canonical iodine rankings | 0.0000 | CC1NCNO1 +number of CHO2 groups | 0.0000 | CC1NCNO1 +carbonyl group count | 0.0000 | CC1NCNO1 +number of C4H10O groups | 0.0000 | CC1NCNO1 +alkanol group count | 0.0000 | CC1NCNO1 +thiol group count | 0.0000 | CC1NCNO1 +halogen group count | 0.0000 | CC1NCNO1 +number of amine groups | 2.0000 | CC1NCNO1 +number of amide groups | 0.0000 | CC1NCNO1 +ketone group count | 0.0000 | CC1NCNO1 +does the molecule contain carboxyl group | 0.0000 | CC1NCNO1 +is carbonyl group present | 0.0000 | CC1NCNO1 +does the molecule contain ether group | 0.0000 | CC1NCNO1 +is alkanol group present | 0.0000 | CC1NCNO1 +is thiol group present | 0.0000 | CC1NCNO1 +does the molecule contain halogen group | 0.0000 | CC1NCNO1 +does the molecule contain amine group | 1.0000 | CC1NCNO1 +is amide group present | 0.0000 | CC1NCNO1 +is ketone group present | 0.0000 | CC1NCNO1 +cyclopropane rings count | 0.0000 | CC1NCNO1 +number of spiropentane rings | 0.0000 | CC1NCNO1 +number of cyclobutane rings | 0.0000 | CC1NCNO1 +cyclopentane rings count | 0.0000 | CC1NCNO1 +furan rings count | 0.0000 | CC1NCNO1 +thiophene rings count | 0.0000 | CC1NCNO1 +pyrrole rings count | 0.0000 | CC1NCNO1 +2h-pyrrole rings count | 0.0000 | CC1NCNO1 +3h-pyrrole rings count | 0.0000 | CC1NCNO1 +number of pyrazole rings | 0.0000 | CC1NCNO1 +2h-imidazole rings count | 0.0000 | CC1NCNO1 +1,2,3-triazole rings count | 0.0000 | CC1NCNO1 +number of 1,2,4-triazole rings | 0.0000 | CC1NCNO1 +number of 1,2-dithiole rings | 0.0000 | CC1NCNO1 +1,3-dithiole rings count | 0.0000 | CC1NCNO1 +3h-1,2-oxathiole rings count | 0.0000 | CC1NCNO1 +number of isoxazole rings | 0.0000 | CC1NCNO1 +oxazole rings count | 0.0000 | CC1NCNO1 +number of thiazole rings | 0.0000 | CC1NCNO1 +isothiazole rings count | 0.0000 | CC1NCNO1 +number of 1,2,3-oxadiazole rings | 0.0000 | CC1NCNO1 +number of 1,2,4-oxadiazole rings | 0.0000 | CC1NCNO1 +1,2,5-oxadiazole rings count | 0.0000 | CC1NCNO1 +number of 1,3,4-oxadiazole rings | 0.0000 | CC1NCNO1 +1,2,3,4-oxatriazole rings count | 0.0000 | CC1NCNO1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC1NCNO1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC1NCNO1 +number of 1,2,4-dioxazole rings | 0.0000 | CC1NCNO1 +1,3,2-dioxazole rings count | 0.0000 | CC1NCNO1 +1,3,4-dioxazole rings count | 0.0000 | CC1NCNO1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1NCNO1 +number of 1,3-oxathiole rings | 0.0000 | CC1NCNO1 +number of benzene rings | 0.0000 | CC1NCNO1 +number of cyclohexane rings | 0.0000 | CC1NCNO1 +number of 2h-pyran rings | 0.0000 | CC1NCNO1 +4h-pyran rings count | 0.0000 | CC1NCNO1 +number of 2h-pyran-2-one rings | 0.0000 | CC1NCNO1 +number of 4h-pyran-4-one rings | 0.0000 | CC1NCNO1 +number of 1,2-dioxin rings | 0.0000 | CC1NCNO1 +number of 1,3-dioxin rings | 0.0000 | CC1NCNO1 +number of pyridine rings | 0.0000 | CC1NCNO1 +number of pyridazine rings | 0.0000 | CC1NCNO1 +number of pyrimidine rings | 0.0000 | CC1NCNO1 +pyrazine rings count | 0.0000 | CC1NCNO1 +number of piperazine rings | 0.0000 | CC1NCNO1 +1,3,5-triazine rings count | 0.0000 | CC1NCNO1 +1,2,4-triazine rings count | 0.0000 | CC1NCNO1 +1,2,3-triazine rings count | 0.0000 | CC1NCNO1 +4h-1,2-oxazine rings count | 0.0000 | CC1NCNO1 +2h-1,3-oxazine rings count | 0.0000 | CC1NCNO1 +6h-1,3-oxazine rings count | 0.0000 | CC1NCNO1 +number of 6h-1,2-oxazine rings | 0.0000 | CC1NCNO1 +1,4-oxazine rings count | 0.0000 | CC1NCNO1 +2h-1,2-oxazine rings count | 0.0000 | CC1NCNO1 +number of 4h-1,4-oxazine rings | 0.0000 | CC1NCNO1 +number of 1,2,5-oxathiazine rings | 0.0000 | CC1NCNO1 +number of 1,2,6-oxathiazine rings | 0.0000 | CC1NCNO1 +number of 1,2,4-oxadiazine rings | 0.0000 | CC1NCNO1 +number of 1,3,5-oxadiazine rings | 0.0000 | CC1NCNO1 +number of morpholine rings | 0.0000 | CC1NCNO1 +number of azepine rings | 0.0000 | CC1NCNO1 +oxepin rings count | 0.0000 | CC1NCNO1 +thiepin rings count | 0.0000 | CC1NCNO1 +number of 4h-1,2-diazepine rings | 0.0000 | CC1NCNO1 +indene rings count | 0.0000 | CC1NCNO1 +2h-indene rings count | 0.0000 | CC1NCNO1 +number of benzofuran rings | 0.0000 | CC1NCNO1 +number of isobenzofuran rings | 0.0000 | CC1NCNO1 +number of benzo-b-thiophene rings | 0.0000 | CC1NCNO1 +number of benzo-c-thiophene rings | 0.0000 | CC1NCNO1 +indole rings count | 0.0000 | CC1NCNO1 +number of 3h-indole rings | 0.0000 | CC1NCNO1 +number of 1h-indole rings | 0.0000 | CC1NCNO1 +cyclopenta-b-pyridine rings count | 0.0000 | CC1NCNO1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC1NCNO1 +indazole rings count | 0.0000 | CC1NCNO1 +benzisoxazole rings count | 0.0000 | CC1NCNO1 +benzoxazole rings count | 0.0000 | CC1NCNO1 +2,1-benzisoxazole rings count | 0.0000 | CC1NCNO1 +naphthalene rings count | 0.0000 | CC1NCNO1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC1NCNO1 +octahydronaphthalene rings count | 0.0000 | CC1NCNO1 +2h-1-benzopyran rings count | 0.0000 | CC1NCNO1 +2h-1-benzopyran-2-one rings count | 0.0000 | CC1NCNO1 +4h-1-benzopyran-4-one rings count | 0.0000 | CC1NCNO1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | CC1NCNO1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CC1NCNO1 +number of quinoline rings | 0.0000 | CC1NCNO1 +number of isoquinoline rings | 0.0000 | CC1NCNO1 +number of cinnoline rings | 0.0000 | CC1NCNO1 +number of quinazoline rings | 0.0000 | CC1NCNO1 +1,8-napthyhridine rings count | 0.0000 | CC1NCNO1 +1,7-napththyridine rings count | 0.0000 | CC1NCNO1 +1,5-napththridine rings count | 0.0000 | CC1NCNO1 +1,6-napthyridine rings count | 0.0000 | CC1NCNO1 +number of 2h-1,3-benzoxazine rings | 0.0000 | CC1NCNO1 +2h-1,4-benzoxazine rings count | 0.0000 | CC1NCNO1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CC1NCNO1 +number of 4h-3,1-benzoxazine rings | 0.0000 | CC1NCNO1 +number of 2h-1,2-benzoxazine rings | 0.0000 | CC1NCNO1 +4h-1,3-benzoxazine rings count | 0.0000 | CC1NCNO1 +anthracene rings count | 0.0000 | CC1NCNO1 +phenanthrene rings count | 0.0000 | CC1NCNO1 +number of phenalene rings | 0.0000 | CC1NCNO1 +number of fluorene rings | 0.0000 | CC1NCNO1 +carbazole rings count | 0.0000 | CC1NCNO1 +number of xanthene rings | 0.0000 | CC1NCNO1 +acridine rings count | 0.0000 | CC1NCNO1 +norpinane rings count | 0.0000 | CC1NCNO1 +number of 7h-purine rings | 0.0000 | CC1NCNO1 +steroid-ring-system rings count | 0.0000 | CC1NCNO1 +does the molecule contain cyclopropane rin | 0.0000 | CC1NCNO1 +does the molecule contain spiropentane rin | 0.0000 | CC1NCNO1 +does the molecule contain cyclobutane rin | 0.0000 | CC1NCNO1 +is cyclopentane ring present | 0.0000 | CC1NCNO1 +is furan ring present | 0.0000 | CC1NCNO1 +is thiophene ring present | 0.0000 | CC1NCNO1 +is pyrrole ring present | 0.0000 | CC1NCNO1 +does the molecule contain 2h-pyrrole rin | 0.0000 | CC1NCNO1 +does the molecule contain 3h-pyrrole rin | 0.0000 | CC1NCNO1 +is pyrazole ring present | 0.0000 | CC1NCNO1 +does the molecule contain 2h-imidazole rin | 0.0000 | CC1NCNO1 +is 1,2,3-triazole ring present | 0.0000 | CC1NCNO1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC1NCNO1 +is 1,2-dithiole ring present | 0.0000 | CC1NCNO1 +is 1,3-dithiole ring present | 0.0000 | CC1NCNO1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC1NCNO1 +does the molecule contain isoxazole rin | 0.0000 | CC1NCNO1 +is oxazole ring present | 0.0000 | CC1NCNO1 +is thiazole ring present | 0.0000 | CC1NCNO1 +does the molecule contain isothiazole rin | 0.0000 | CC1NCNO1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC1NCNO1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC1NCNO1 +is 1,2,5-oxadiazole ring present | 0.0000 | CC1NCNO1 +is 1,3,4-oxadiazole ring present | 0.0000 | CC1NCNO1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC1NCNO1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC1NCNO1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC1NCNO1 +is 1,2,4-dioxazole ring present | 0.0000 | CC1NCNO1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC1NCNO1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC1NCNO1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC1NCNO1 +is 1,3-oxathiole ring present | 0.0000 | CC1NCNO1 +does the molecule contain benzene rin | 0.0000 | CC1NCNO1 +does the molecule contain cyclohexane rin | 0.0000 | CC1NCNO1 +is 2h-pyran ring present | 0.0000 | CC1NCNO1 +does the molecule contain 4h-pyran rin | 0.0000 | CC1NCNO1 +is 2h-pyran-2-one ring present | 0.0000 | CC1NCNO1 +is 4h-pyran-4-one ring present | 0.0000 | CC1NCNO1 +does the molecule contain 1,2-dioxin rin | 0.0000 | CC1NCNO1 +does the molecule contain 1,3-dioxin rin | 0.0000 | CC1NCNO1 +does the molecule contain pyridine rin | 0.0000 | CC1NCNO1 +is pyridazine ring present | 0.0000 | CC1NCNO1 +is pyrimidine ring present | 0.0000 | CC1NCNO1 +is pyrazine ring present | 0.0000 | CC1NCNO1 +does the molecule contain piperazine rin | 0.0000 | CC1NCNO1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC1NCNO1 +is 1,2,4-triazine ring present | 0.0000 | CC1NCNO1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | CC1NCNO1 +is 4h-1,2-oxazine ring present | 0.0000 | CC1NCNO1 +is 2h-1,3-oxazine ring present | 0.0000 | CC1NCNO1 +is 6h-1,3-oxazine ring present | 0.0000 | CC1NCNO1 +is 6h-1,2-oxazine ring present | 0.0000 | CC1NCNO1 +does the molecule contain 1,4-oxazine rin | 0.0000 | CC1NCNO1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC1NCNO1 +is 4h-1,4-oxazine ring present | 0.0000 | CC1NCNO1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC1NCNO1 +is 1,2,6-oxathiazine ring present | 0.0000 | CC1NCNO1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC1NCNO1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | CC1NCNO1 +does the molecule contain morpholine rin | 0.0000 | CC1NCNO1 +is azepine ring present | 0.0000 | CC1NCNO1 +does the molecule contain oxepin rin | 0.0000 | CC1NCNO1 +is thiepin ring present | 0.0000 | CC1NCNO1 +is 4h-1,2-diazepine ring present | 0.0000 | CC1NCNO1 +is indene ring present | 0.0000 | CC1NCNO1 +does the molecule contain 2h-indene rin | 0.0000 | CC1NCNO1 +does the molecule contain benzofuran rin | 0.0000 | CC1NCNO1 +does the molecule contain isobenzofuran rin | 0.0000 | CC1NCNO1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC1NCNO1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC1NCNO1 +is indole ring present | 0.0000 | CC1NCNO1 +does the molecule contain 3h-indole rin | 0.0000 | CC1NCNO1 +is 1h-indole ring present | 0.0000 | CC1NCNO1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC1NCNO1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CC1NCNO1 +does the molecule contain indazole rin | 0.0000 | CC1NCNO1 +does the molecule contain benzisoxazole rin | 0.0000 | CC1NCNO1 +is benzoxazole ring present | 0.0000 | CC1NCNO1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC1NCNO1 +is naphthalene ring present | 0.0000 | CC1NCNO1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC1NCNO1 +is octahydronaphthalene ring present | 0.0000 | CC1NCNO1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC1NCNO1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CC1NCNO1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CC1NCNO1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CC1NCNO1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC1NCNO1 +is quinoline ring present | 0.0000 | CC1NCNO1 +does the molecule contain isoquinoline rin | 0.0000 | CC1NCNO1 +does the molecule contain cinnoline rin | 0.0000 | CC1NCNO1 +does the molecule contain quinazoline rin | 0.0000 | CC1NCNO1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC1NCNO1 +is 1,7-napththyridine ring present | 0.0000 | CC1NCNO1 +is 1,5-napththridine ring present | 0.0000 | CC1NCNO1 +is 1,6-napthyridine ring present | 0.0000 | CC1NCNO1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CC1NCNO1 +is 2h-1,4-benzoxazine ring present | 0.0000 | CC1NCNO1 +is 1h-2,3-benzoxazine ring present | 0.0000 | CC1NCNO1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC1NCNO1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC1NCNO1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CC1NCNO1 +is anthracene ring present | 0.0000 | CC1NCNO1 +does the molecule contain phenanthrene rin | 0.0000 | CC1NCNO1 +does the molecule contain phenalene rin | 0.0000 | CC1NCNO1 +does the molecule contain fluorene rin | 0.0000 | CC1NCNO1 +does the molecule contain carbazole rin | 0.0000 | CC1NCNO1 +does the molecule contain xanthene rin | 0.0000 | CC1NCNO1 +is acridine ring present | 0.0000 | CC1NCNO1 +does the molecule contain norpinane rin | 0.0000 | CC1NCNO1 +does the molecule contain 7h-purine rin | 0.0000 | CC1NCNO1 +is steroid-ring-system ring present | 0.0000 | CC1NCNO1 +number of single bonds | 14.0000 | CC1=CCC(=O)CC1=O +number of double bonds | 3.0000 | CC1=CCC(=O)CC1=O +triple bonds count | 0.0000 | CC1=CCC(=O)CC1=O +number of quadruple bonds | 0.0000 | CC1=CCC(=O)CC1=O +total number of quintuple bonds | 0.0000 | CC1=CCC(=O)CC1=O +hextuple bonds count | 0.0000 | CC1=CCC(=O)CC1=O +one and a half bonds count | 0.0000 | CC1=CCC(=O)CC1=O +two and a half bonds count | 0.0000 | CC1=CCC(=O)CC1=O +number of three and a half bonds | 0.0000 | CC1=CCC(=O)CC1=O +total number of four and a half bonds | 0.0000 | CC1=CCC(=O)CC1=O +five and a half bonds count | 0.0000 | CC1=CCC(=O)CC1=O +aromatic bonds count | 0.0000 | CC1=CCC(=O)CC1=O +ionic bonds count | 0.0000 | CC1=CCC(=O)CC1=O +hydrogen bonds count | 0.0000 | CC1=CCC(=O)CC1=O +number of three-center bonds | 0.0000 | CC1=CCC(=O)CC1=O +total number of dative one-electron bonds | 0.0000 | CC1=CCC(=O)CC1=O +dative two-electron bonds count | 0.0000 | CC1=CCC(=O)CC1=O +number of zero-order bonds | 0.0000 | CC1=CCC(=O)CC1=O +total number of bonds | 17.0000 | CC1=CCC(=O)CC1=O +rotable bonds count | 1.0000 | CC1=CCC(=O)CC1=O +valence electrons count | 48.0000 | CC1=CCC(=O)CC1=O +molecular weight | 0.0342 | CC1=CCC(=O)CC1=O +carbon atoms ratio | 0.4118 | CC1=CCC(=O)CC1=O +percent of hydrogen atoms | 0.4706 | CC1=CCC(=O)CC1=O +nitrogen atoms ratio | 0.0000 | CC1=CCC(=O)CC1=O +ratio of oxygen atoms | 0.1176 | CC1=CCC(=O)CC1=O +number of carbon atoms | 7.0000 | CC1=CCC(=O)CC1=O +number of hydrogen atoms | 8.0000 | CC1=CCC(=O)CC1=O +nitrogen atoms count | 0.0000 | CC1=CCC(=O)CC1=O +oxygen atoms count | 2.0000 | CC1=CCC(=O)CC1=O +total number of atoms | 17.0000 | CC1=CCC(=O)CC1=O +total number of hydrogen bond acceptors | 2.0000 | CC1=CCC(=O)CC1=O +total number of hydrogen bond donors | 0.0000 | CC1=CCC(=O)CC1=O +first PMI | 0.0009 | CC1=CCC(=O)CC1=O +second principal moments ratio (PMI) | 0.0005 | CC1=CCC(=O)CC1=O +2nd principal moments ratio (PMI) | 0.0006 | CC1=CCC(=O)CC1=O +the deviation of a surface or object from a perfect sphere | 0.3218 | CC1=CCC(=O)CC1=O +eccentricity | 0.9432 | CC1=CCC(=O)CC1=O +first normalized principal moments ratio | 0.3322 | CC1=CCC(=O)CC1=O +second normalized principal moments ratio | 0.7135 | CC1=CCC(=O)CC1=O +root-mean-square distance of the atoms from its center of mass | 2.0788 | CC1=CCC(=O)CC1=O +closeness to a perfect sphere | 0.1764 | CC1=CCC(=O)CC1=O +unique canonical carbon rankings | 7.0000 | CC1=CCC(=O)CC1=O +number of unique environments for hydrogen | 4.0000 | CC1=CCC(=O)CC1=O +unique canonical nitrogen rankings | 0.0000 | CC1=CCC(=O)CC1=O +number of unique environments for oxygen | 2.0000 | CC1=CCC(=O)CC1=O +unique canonical phosphorus rankings | 0.0000 | CC1=CCC(=O)CC1=O +number of unique environments for sulfur | 0.0000 | CC1=CCC(=O)CC1=O +number of unique environments for fluorine | 0.0000 | CC1=CCC(=O)CC1=O +unique canonical chlorine rankings | 0.0000 | CC1=CCC(=O)CC1=O +unique canonical bromine rankings | 0.0000 | CC1=CCC(=O)CC1=O +number of unique environments for iodine | 0.0000 | CC1=CCC(=O)CC1=O +number of CHO2 groups | 0.0000 | CC1=CCC(=O)CC1=O +number of CO groups | 2.0000 | CC1=CCC(=O)CC1=O +number of ether groups | 0.0000 | CC1=CCC(=O)CC1=O +number of alkanol groups | 0.0000 | CC1=CCC(=O)CC1=O +thiol group count | 0.0000 | CC1=CCC(=O)CC1=O +halogen group count | 0.0000 | CC1=CCC(=O)CC1=O +amine group count | 0.0000 | CC1=CCC(=O)CC1=O +number of amide groups | 0.0000 | CC1=CCC(=O)CC1=O +ketone group count | 2.0000 | CC1=CCC(=O)CC1=O +does the molecule contain carboxyl group | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain carbonyl group | 1.0000 | CC1=CCC(=O)CC1=O +does the molecule contain ether group | 0.0000 | CC1=CCC(=O)CC1=O +is alkanol group present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain thiol group | 0.0000 | CC1=CCC(=O)CC1=O +is halogen group present | 0.0000 | CC1=CCC(=O)CC1=O +is amine group present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain amide group | 0.0000 | CC1=CCC(=O)CC1=O +is ketone group present | 1.0000 | CC1=CCC(=O)CC1=O +number of cyclopropane rings | 0.0000 | CC1=CCC(=O)CC1=O +number of spiropentane rings | 0.0000 | CC1=CCC(=O)CC1=O +number of cyclobutane rings | 0.0000 | CC1=CCC(=O)CC1=O +number of cyclopentane rings | 0.0000 | CC1=CCC(=O)CC1=O +furan rings count | 0.0000 | CC1=CCC(=O)CC1=O +thiophene rings count | 0.0000 | CC1=CCC(=O)CC1=O +pyrrole rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 2h-pyrrole rings | 0.0000 | CC1=CCC(=O)CC1=O +3h-pyrrole rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of pyrazole rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 2h-imidazole rings | 0.0000 | CC1=CCC(=O)CC1=O +1,2,3-triazole rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,2,4-triazole rings | 0.0000 | CC1=CCC(=O)CC1=O +1,2-dithiole rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,3-dithiole rings | 0.0000 | CC1=CCC(=O)CC1=O +3h-1,2-oxathiole rings count | 0.0000 | CC1=CCC(=O)CC1=O +isoxazole rings count | 0.0000 | CC1=CCC(=O)CC1=O +oxazole rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of thiazole rings | 0.0000 | CC1=CCC(=O)CC1=O +number of isothiazole rings | 0.0000 | CC1=CCC(=O)CC1=O +1,2,3-oxadiazole rings count | 0.0000 | CC1=CCC(=O)CC1=O +1,2,4-oxadiazole rings count | 0.0000 | CC1=CCC(=O)CC1=O +1,2,5-oxadiazole rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,3,4-oxadiazole rings | 0.0000 | CC1=CCC(=O)CC1=O +1,2,3,4-oxatriazole rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,2,4-dioxazole rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,3,2-dioxazole rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,3,4-dioxazole rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CC1=CCC(=O)CC1=O +1,3-oxathiole rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of benzene rings | 0.0000 | CC1=CCC(=O)CC1=O +cyclohexane rings count | 0.0000 | CC1=CCC(=O)CC1=O +2h-pyran rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 4h-pyran rings | 0.0000 | CC1=CCC(=O)CC1=O +2h-pyran-2-one rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 4h-pyran-4-one rings | 0.0000 | CC1=CCC(=O)CC1=O +1,2-dioxin rings count | 0.0000 | CC1=CCC(=O)CC1=O +1,3-dioxin rings count | 0.0000 | CC1=CCC(=O)CC1=O +pyridine rings count | 0.0000 | CC1=CCC(=O)CC1=O +pyridazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of pyrimidine rings | 0.0000 | CC1=CCC(=O)CC1=O +number of pyrazine rings | 0.0000 | CC1=CCC(=O)CC1=O +number of piperazine rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,3,5-triazine rings | 0.0000 | CC1=CCC(=O)CC1=O +1,2,4-triazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +1,2,3-triazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 4h-1,2-oxazine rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 2h-1,3-oxazine rings | 0.0000 | CC1=CCC(=O)CC1=O +6h-1,3-oxazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +6h-1,2-oxazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +1,4-oxazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +2h-1,2-oxazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 4h-1,4-oxazine rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,2,5-oxathiazine rings | 0.0000 | CC1=CCC(=O)CC1=O +1,2,6-oxathiazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +1,2,4-oxadiazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +1,3,5-oxadiazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +morpholine rings count | 0.0000 | CC1=CCC(=O)CC1=O +azepine rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of oxepin rings | 0.0000 | CC1=CCC(=O)CC1=O +thiepin rings count | 0.0000 | CC1=CCC(=O)CC1=O +4h-1,2-diazepine rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of indene rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 2h-indene rings | 0.0000 | CC1=CCC(=O)CC1=O +benzofuran rings count | 0.0000 | CC1=CCC(=O)CC1=O +isobenzofuran rings count | 0.0000 | CC1=CCC(=O)CC1=O +benzo-b-thiophene rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of benzo-c-thiophene rings | 0.0000 | CC1=CCC(=O)CC1=O +number of indole rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 3h-indole rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 1h-indole rings | 0.0000 | CC1=CCC(=O)CC1=O +cyclopenta-b-pyridine rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC1=CCC(=O)CC1=O +number of indazole rings | 0.0000 | CC1=CCC(=O)CC1=O +number of benzisoxazole rings | 0.0000 | CC1=CCC(=O)CC1=O +benzoxazole rings count | 0.0000 | CC1=CCC(=O)CC1=O +2,1-benzisoxazole rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of naphthalene rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CC1=CCC(=O)CC1=O +octahydronaphthalene rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 2h-1-benzopyran rings | 0.0000 | CC1=CCC(=O)CC1=O +2h-1-benzopyran-2-one rings count | 0.0000 | CC1=CCC(=O)CC1=O +4h-1-benzopyran-4-one rings count | 0.0000 | CC1=CCC(=O)CC1=O +1h-2-benzopyran-1-one rings count | 0.0000 | CC1=CCC(=O)CC1=O +3h-2-benzopyran-1-one rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of quinoline rings | 0.0000 | CC1=CCC(=O)CC1=O +isoquinoline rings count | 0.0000 | CC1=CCC(=O)CC1=O +cinnoline rings count | 0.0000 | CC1=CCC(=O)CC1=O +quinazoline rings count | 0.0000 | CC1=CCC(=O)CC1=O +1,8-napthyhridine rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,7-napththyridine rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 1,5-napththridine rings | 0.0000 | CC1=CCC(=O)CC1=O +1,6-napthyridine rings count | 0.0000 | CC1=CCC(=O)CC1=O +2h-1,3-benzoxazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +2h-1,4-benzoxazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 1h-2,3-benzoxazine rings | 0.0000 | CC1=CCC(=O)CC1=O +number of 4h-3,1-benzoxazine rings | 0.0000 | CC1=CCC(=O)CC1=O +2h-1,2-benzoxazine rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of 4h-1,3-benzoxazine rings | 0.0000 | CC1=CCC(=O)CC1=O +anthracene rings count | 0.0000 | CC1=CCC(=O)CC1=O +phenanthrene rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of phenalene rings | 0.0000 | CC1=CCC(=O)CC1=O +number of fluorene rings | 0.0000 | CC1=CCC(=O)CC1=O +carbazole rings count | 0.0000 | CC1=CCC(=O)CC1=O +number of xanthene rings | 0.0000 | CC1=CCC(=O)CC1=O +number of acridine rings | 0.0000 | CC1=CCC(=O)CC1=O +number of norpinane rings | 0.0000 | CC1=CCC(=O)CC1=O +7h-purine rings count | 0.0000 | CC1=CCC(=O)CC1=O +steroid-ring-system rings count | 0.0000 | CC1=CCC(=O)CC1=O +is cyclopropane ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain spiropentane rin | 0.0000 | CC1=CCC(=O)CC1=O +is cyclobutane ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain cyclopentane rin | 0.0000 | CC1=CCC(=O)CC1=O +is furan ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain thiophene rin | 0.0000 | CC1=CCC(=O)CC1=O +is pyrrole ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 2h-pyrrole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 3h-pyrrole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain pyrazole rin | 0.0000 | CC1=CCC(=O)CC1=O +is 2h-imidazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 1,2,3-triazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,2,4-triazole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,2-dithiole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,3-dithiole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC1=CCC(=O)CC1=O +is isoxazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain oxazole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain thiazole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain isothiazole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC1=CCC(=O)CC1=O +is 1,2,4-oxadiazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CC1=CCC(=O)CC1=O +is 1,2,3,4-oxatriazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 1,2,3,5-oxatriazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 1,2,4-dioxazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 1,3,2-dioxazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC1=CCC(=O)CC1=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC1=CCC(=O)CC1=O +is benzene ring present | 0.0000 | CC1=CCC(=O)CC1=O +is cyclohexane ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 2h-pyran rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 4h-pyran rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,2-dioxin rin | 0.0000 | CC1=CCC(=O)CC1=O +is 1,3-dioxin ring present | 0.0000 | CC1=CCC(=O)CC1=O +is pyridine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is pyridazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is pyrimidine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is pyrazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is piperazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,3,5-triazine rin | 0.0000 | CC1=CCC(=O)CC1=O +is 1,2,4-triazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 1,2,3-triazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 4h-1,2-oxazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,4-oxazine rin | 0.0000 | CC1=CCC(=O)CC1=O +is 2h-1,2-oxazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 4h-1,4-oxazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 1,2,5-oxathiazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CC1=CCC(=O)CC1=O +is 1,3,5-oxadiazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is morpholine ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain azepine rin | 0.0000 | CC1=CCC(=O)CC1=O +is oxepin ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain thiepin rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC1=CCC(=O)CC1=O +is indene ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 2h-indene rin | 0.0000 | CC1=CCC(=O)CC1=O +is benzofuran ring present | 0.0000 | CC1=CCC(=O)CC1=O +is isobenzofuran ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC1=CCC(=O)CC1=O +is benzo-c-thiophene ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain indole rin | 0.0000 | CC1=CCC(=O)CC1=O +is 3h-indole ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1h-indole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain indazole rin | 0.0000 | CC1=CCC(=O)CC1=O +is benzisoxazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +is benzoxazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 2,1-benzisoxazole ring present | 0.0000 | CC1=CCC(=O)CC1=O +is naphthalene ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CC1=CCC(=O)CC1=O +is octahydronaphthalene ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC1=CCC(=O)CC1=O +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain quinoline rin | 0.0000 | CC1=CCC(=O)CC1=O +is isoquinoline ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain cinnoline rin | 0.0000 | CC1=CCC(=O)CC1=O +is quinazoline ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CC1=CCC(=O)CC1=O +is 1,7-napththyridine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 1,5-napththridine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 1,6-napthyridine ring present | 0.0000 | CC1=CCC(=O)CC1=O +is 2h-1,3-benzoxazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC1=CCC(=O)CC1=O +is 4h-3,1-benzoxazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | CC1=CCC(=O)CC1=O +is 4h-1,3-benzoxazine ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain anthracene rin | 0.0000 | CC1=CCC(=O)CC1=O +is phenanthrene ring present | 0.0000 | CC1=CCC(=O)CC1=O +is phenalene ring present | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain fluorene rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain carbazole rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain xanthene rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain acridine rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain norpinane rin | 0.0000 | CC1=CCC(=O)CC1=O +does the molecule contain 7h-purine rin | 0.0000 | CC1=CCC(=O)CC1=O +is steroid-ring-system ring present | 0.0000 | CC1=CCC(=O)CC1=O +single bonds count | 23.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of double bonds | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of triple bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of quadruple bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of quintuple bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of hextuple bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +one and a half bonds count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of two and a half bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of three and a half bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +four and a half bonds count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of five and a half bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +aromatic bonds count | 17.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of ionic bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of hydrogen bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of three-center bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of dative one-electron bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of dative two-electron bonds | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +zero-order bonds count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of bonds | 41.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of rotable bonds | 6.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of valence electrons | 122.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +molecular weight | 0.1020 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +carbon atoms ratio | 0.4359 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +hydrogen atoms ratio | 0.3846 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +percent of nitrogen atoms | 0.1026 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +oxygen atoms ratio | 0.0256 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of carbon atoms | 17.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of hydrogen atoms | 15.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of nitrogen atoms | 4.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of oxygen atoms | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +atoms count | 39.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of hydrogen bond acceptors | 4.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of hydrogen bond donors | 2.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1st principal moments ratio | 0.0084 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +second PMI | 0.0076 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +third principal moments ratio | 0.0087 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.4164 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +eccentricity of a molecule | 0.9750 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +first normalized principal moments ratio | 0.2223 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +2nd normalized principal moments ratio | 0.8593 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +RMS distance of the molecule's atoms from its center of mass | 4.5334 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +spherocity index | 0.1754 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of unique environments for carbon | 15.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of unique environments for hydrogen | 10.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of unique environments for nitrogen | 4.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of unique environments for oxygen | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of unique environments for phosphorus | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of unique environments for sulfur | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +unique canonical fluorine rankings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of unique environments for chlorine | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of unique environments for bromine | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +unique canonical iodine rankings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of carboxyl groups | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of CO groups | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of C4H10O groups | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of alkanol groups | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of thiol groups | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +halogen group count | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +amine group count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +amide group count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of ketone groups | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is carboxyl group present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain carbonyl group | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is ether group present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is alkanol group present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain thiol group | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain halogen group | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain amine group | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain amide group | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain ketone group | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +cyclopropane rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of spiropentane rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of cyclobutane rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +cyclopentane rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +furan rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of thiophene rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of pyrrole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +2h-pyrrole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +3h-pyrrole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +pyrazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +2h-imidazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2,3-triazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,2,4-triazole rings | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2-dithiole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,3-dithiole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of isoxazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +oxazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of thiazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +isothiazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2,4-oxadiazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2,5-oxadiazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2,4-dioxazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,3-oxathiole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +benzene rings count | 2.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of cyclohexane rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +2h-pyran rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +4h-pyran rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +4h-pyran-4-one rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2-dioxin rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,3-dioxin rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of pyridine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +pyridazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of pyrimidine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +pyrazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +piperazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,3,5-triazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2,4-triazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2,3-triazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +6h-1,2-oxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,4-oxazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +2h-1,2-oxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +4h-1,4-oxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of morpholine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of azepine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +oxepin rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of thiepin rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +4h-1,2-diazepine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of indene rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 2h-indene rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of benzofuran rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +isobenzofuran rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of benzo-b-thiophene rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of benzo-c-thiophene rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of indole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 3h-indole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1h-indole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of indazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +benzisoxazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +benzoxazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of naphthalene rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of octahydronaphthalene rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 2h-1-benzopyran rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of quinoline rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +isoquinoline rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of cinnoline rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +quinazoline rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,7-napththyridine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,5-napththridine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 1,6-napthyridine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +2h-1,3-benzoxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of anthracene rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +phenanthrene rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of phenalene rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +fluorene rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +carbazole rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of xanthene rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +acridine rings count | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of norpinane rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of 7h-purine rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +number of steroid-ring-system rings | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is cyclopropane ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain spiropentane rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is cyclobutane ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain cyclopentane rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is furan ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is thiophene ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain pyrrole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 2h-pyrrole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 3h-pyrrole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is pyrazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 2h-imidazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,2,4-triazole ring present | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is isoxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain oxazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is thiazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain isothiazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,3-oxathiole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain benzene rin | 1.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is cyclohexane ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 2h-pyran ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 4h-pyran ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain pyridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is pyridazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain pyrimidine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is piperazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,3,5-triazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,2,4-triazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,2,3-triazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 2h-1,2-oxazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is morpholine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain azepine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is oxepin ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain thiepin rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain indene rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain benzofuran rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is isobenzofuran ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is benzo-b-thiophene ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is benzo-c-thiophene ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is indole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 3h-indole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1h-indole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is indazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is benzisoxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is benzoxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is naphthalene ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is quinoline ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain isoquinoline rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain cinnoline rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is quinazoline ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is anthracene ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is phenanthrene ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain phenalene rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain fluorene rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain carbazole rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is xanthene ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain acridine rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain norpinane rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +is 7h-purine ring present | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 +total number of single bonds | 47.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +total number of double bonds | 5.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +total number of triple bonds | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of quadruple bonds | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +total number of quintuple bonds | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +hextuple bonds count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +total number of one and a half bonds | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +total number of two and a half bonds | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +three and a half bonds count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +total number of four and a half bonds | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of five and a half bonds | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of aromatic bonds | 12.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +ionic bonds count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of hydrogen bonds | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +three-center bonds count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +total number of dative one-electron bonds | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of dative two-electron bonds | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +total number of zero-order bonds | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +bonds count | 64.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +rotable bonds count | 11.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +valence electrons count | 186.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +molecular weight | 0.1514 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +percent of carbon atoms | 0.3548 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +hydrogen atoms ratio | 0.4516 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +nitrogen atoms ratio | 0.0484 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +percent of oxygen atoms | 0.0806 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of carbon atoms | 22.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +total number of hydrogen atoms | 28.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +total number of nitrogen atoms | 3.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +oxygen atoms count | 5.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +atoms count | 62.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +hydrogen bond acceptors count | 6.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +total number of hydrogen bond donors | 1.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1st principal moments ratio | 0.0195 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +second principal moments ratio (PMI) | 0.0119 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +third PMI | 0.0130 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +asphericity of a molecule | 0.1750 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +eccentricity | 0.9384 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +first normalized principal moments ratio | 0.3456 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +2nd normalized principal moments ratio | 0.9020 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +RMS distance of the molecule's atoms from its center of mass | 4.7451 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +closeness to a perfect sphere | 0.3100 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +unique canonical carbon rankings | 16.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of unique environments for hydrogen | 12.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +unique canonical nitrogen rankings | 3.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +unique canonical oxygen rankings | 3.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +unique canonical phosphorus rankings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of unique environments for sulfur | 3.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of unique environments for fluorine | 1.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of unique environments for chlorine | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of unique environments for bromine | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of unique environments for iodine | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of carboxyl groups | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +carbonyl group count | 1.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +ether group count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +alkanol group count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +thiol group count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +halogen group count | 1.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of amine groups | 1.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +amide group count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of ketone groups | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is carboxyl group present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is carbonyl group present | 1.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is ether group present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain alkanol group | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is thiol group present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain halogen group | 1.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is amine group present | 1.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is amide group present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain ketone group | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +cyclopropane rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +spiropentane rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of cyclobutane rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +cyclopentane rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of furan rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +thiophene rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of pyrrole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +2h-pyrrole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +3h-pyrrole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of pyrazole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 2h-imidazole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,2,3-triazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,2,4-triazole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,2-dithiole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,3-dithiole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +3h-1,2-oxathiole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of isoxazole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +oxazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +thiazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +isothiazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,2,3-oxadiazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,2,4-oxadiazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,2,5-oxadiazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,3,4-oxadiazole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +3h-1,2,3-dioxazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,2,4-dioxazole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,3,2-dioxazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,3,4-dioxazole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,3-oxathiole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +benzene rings count | 2.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of cyclohexane rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 2h-pyran rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +4h-pyran rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +2h-pyran-2-one rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 4h-pyran-4-one rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,2-dioxin rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,3-dioxin rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +pyridine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of pyridazine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +pyrimidine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of pyrazine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of piperazine rings | 1.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,3,5-triazine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,2,4-triazine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,2,3-triazine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 4h-1,2-oxazine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +2h-1,3-oxazine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +6h-1,3-oxazine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +6h-1,2-oxazine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,4-oxazine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 2h-1,2-oxazine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +4h-1,4-oxazine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,2,5-oxathiazine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,2,6-oxathiazine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,2,4-oxadiazine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,3,5-oxadiazine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of morpholine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of azepine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +oxepin rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of thiepin rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +4h-1,2-diazepine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of indene rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 2h-indene rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +benzofuran rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of isobenzofuran rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +benzo-b-thiophene rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of benzo-c-thiophene rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +indole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +3h-indole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1h-indole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of cyclopenta-b-pyridine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of indazole rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +benzisoxazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +benzoxazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +2,1-benzisoxazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +naphthalene rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of octahydronaphthalene rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 2h-1-benzopyran rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1h-2-benzopyran-1-one rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of quinoline rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of isoquinoline rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of cinnoline rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of quinazoline rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,8-napthyhridine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,7-napththyridine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1,5-napththridine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +1,6-napthyridine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +2h-1,3-benzoxazine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 2h-1,4-benzoxazine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of 1h-2,3-benzoxazine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +4h-3,1-benzoxazine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +2h-1,2-benzoxazine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +4h-1,3-benzoxazine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +anthracene rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of phenanthrene rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of phenalene rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +fluorene rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +carbazole rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of xanthene rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of acridine rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +norpinane rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +7h-purine rings count | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +number of steroid-ring-system rings | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is cyclopropane ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain spiropentane rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain cyclobutane rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain cyclopentane rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is furan ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is thiophene ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain pyrrole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 2h-pyrrole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 3h-pyrrole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is pyrazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 2h-imidazole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,2,4-triazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,2-dithiole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,3-dithiole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 3h-1,2-oxathiole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is isoxazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain oxazole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is thiazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain isothiazole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,2,5-oxadiazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,3,4-oxadiazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,2,4-dioxazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,3,4-dioxazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain benzene rin | 1.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain cyclohexane rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 2h-pyran rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 4h-pyran ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 2h-pyran-2-one ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 4h-pyran-4-one ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,2-dioxin ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,3-dioxin ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is pyridine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is pyridazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is pyrimidine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain pyrazine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain piperazine rin | 1.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,2,3-triazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 4h-1,2-oxazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 2h-1,3-oxazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 6h-1,3-oxazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 6h-1,2-oxazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,4-oxazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 2h-1,2-oxazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 4h-1,4-oxazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,3,5-oxadiazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is morpholine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain azepine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is oxepin ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain thiepin rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain indene rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 2h-indene ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain benzofuran rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is isobenzofuran ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is benzo-c-thiophene ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is indole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 3h-indole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1h-indole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is indazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain benzisoxazole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is benzoxazole ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is naphthalene ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is octahydronaphthalene ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is quinoline ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is isoquinoline ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is cinnoline ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is quinazoline ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,8-napthyhridine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 1,5-napththridine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 2h-1,3-benzoxazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 4h-3,1-benzoxazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 2h-1,2-benzoxazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is 4h-1,3-benzoxazine ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is anthracene ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain phenanthrene rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is phenalene ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +is fluorene ring present | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain carbazole rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain xanthene rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain acridine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain norpinane rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain 7h-purine rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +does the molecule contain steroid-ring-system rin | 0.0000 | CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 +single bonds count | 42.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +double bonds count | 1.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of triple bonds | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of quadruple bonds | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +quintuple bonds count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of hextuple bonds | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +one and a half bonds count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of two and a half bonds | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of three and a half bonds | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +four and a half bonds count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +five and a half bonds count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of aromatic bonds | 11.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +ionic bonds count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of hydrogen bonds | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of three-center bonds | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of dative one-electron bonds | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of dative two-electron bonds | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of zero-order bonds | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +bonds count | 54.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +rotable bonds count | 6.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of valence electrons | 138.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +molecular weight | 0.1010 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +ratio of carbon atoms | 0.3725 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +percent of hydrogen atoms | 0.4902 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +nitrogen atoms ratio | 0.0980 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +percent of oxygen atoms | 0.0392 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of carbon atoms | 19.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of hydrogen atoms | 25.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of nitrogen atoms | 5.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of oxygen atoms | 2.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of atoms | 51.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of hydrogen bond acceptors | 6.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +total number of hydrogen bond donors | 2.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +first PMI | 0.0084 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +2nd principal moments ratio | 0.0080 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +third PMI | 0.0097 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +asphericity of a molecule | 0.7040 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +eccentricity of a molecule | 0.9796 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +first NPR | 0.2008 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +2nd normalized principal moments ratio | 0.8238 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +root-mean-square distance of the atoms from its center of mass | 4.7325 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +closeness to a perfect sphere | 0.0692 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +unique canonical carbon rankings | 15.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +unique canonical hydrogen rankings | 11.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of unique environments for nitrogen | 5.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +unique canonical oxygen rankings | 2.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of unique environments for phosphorus | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +unique canonical sulfur rankings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of unique environments for fluorine | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of unique environments for chlorine | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of unique environments for bromine | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of unique environments for iodine | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of carboxyl groups | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of CO groups | 1.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +ether group count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of alkanol groups | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of HSR groups | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of halogen groups | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of amine groups | 1.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +amide group count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +ketone group count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is carboxyl group present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is carbonyl group present | 1.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain ether group | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is alkanol group present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain thiol group | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is halogen group present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is amine group present | 1.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is amide group present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain ketone group | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of cyclopropane rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +spiropentane rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +cyclobutane rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of cyclopentane rings | 2.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +furan rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +thiophene rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +pyrrole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 2h-pyrrole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 3h-pyrrole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of pyrazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +2h-imidazole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,2,3-triazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,2,4-triazole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,2-dithiole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,3-dithiole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +isoxazole rings count | 1.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +oxazole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +thiazole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of isothiazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,2,3-oxadiazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,2,4-oxadiazole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,3,4-oxadiazole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,3,2-dioxazole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,3-oxathiole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +benzene rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +cyclohexane rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 2h-pyran rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +4h-pyran rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +2h-pyran-2-one rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,2-dioxin rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,3-dioxin rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of pyridine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of pyridazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +pyrimidine rings count | 1.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +pyrazine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of piperazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,3,5-triazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,2,4-triazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,2,3-triazine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +6h-1,3-oxazine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,4-oxazine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +2h-1,2-oxazine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,2,4-oxadiazine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,3,5-oxadiazine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of morpholine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +azepine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of oxepin rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +thiepin rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +4h-1,2-diazepine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of indene rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 2h-indene rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of benzofuran rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +isobenzofuran rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of benzo-b-thiophene rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +benzo-c-thiophene rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +indole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 3h-indole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1h-indole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +cyclopenta-b-pyridine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of indazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +benzisoxazole rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of benzoxazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of naphthalene rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of octahydronaphthalene rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +2h-1-benzopyran rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +quinoline rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of isoquinoline rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of cinnoline rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of quinazoline rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,8-napthyhridine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1,7-napththyridine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,5-napththridine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +1,6-napthyridine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +2h-1,3-benzoxazine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of anthracene rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of phenanthrene rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +phenalene rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of fluorene rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of carbazole rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of xanthene rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of acridine rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of norpinane rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +7h-purine rings count | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +number of steroid-ring-system rings | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is cyclopropane ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain spiropentane rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain cyclobutane rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is cyclopentane ring present | 1.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is furan ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain thiophene rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is pyrrole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 2h-pyrrole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 3h-pyrrole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is pyrazole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1,2,4-triazole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1,2-dithiole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is isoxazole ring present | 1.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain oxazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain thiazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain isothiazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1,3,4-dioxazole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1,3-oxathiole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is benzene ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is cyclohexane ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 2h-pyran ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1,3-dioxin ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is pyridine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is pyridazine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is pyrimidine ring present | 1.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is pyrazine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is piperazine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 4h-1,2-oxazine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 2h-1,2-oxazine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain morpholine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is azepine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is oxepin ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is thiepin ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain indene rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is benzofuran ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is benzo-c-thiophene ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain indole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1h-indole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is cyclopenta-b-pyridine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain indazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is benzisoxazole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain benzoxazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is naphthalene ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is octahydronaphthalene ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain quinoline rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain isoquinoline rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is cinnoline ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain quinazoline rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain anthracene rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is phenalene ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is fluorene ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain carbazole rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is xanthene ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +is acridine ring present | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain norpinane rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1 +single bonds count | 11.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of double bonds | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +total number of triple bonds | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +total number of quadruple bonds | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of quintuple bonds | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +hextuple bonds count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of one and a half bonds | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +two and a half bonds count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +three and a half bonds count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +total number of four and a half bonds | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of five and a half bonds | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +aromatic bonds count | 11.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +total number of ionic bonds | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of hydrogen bonds | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +three-center bonds count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +dative one-electron bonds count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +total number of dative two-electron bonds | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +zero-order bonds count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +bonds count | 23.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of rotable bonds | 2.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of valence electrons | 82.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +mass of a molecule | 0.0726 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +ratio of carbon atoms | 0.5000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +ratio of hydrogen atoms | 0.2727 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +percent of nitrogen atoms | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +ratio of oxygen atoms | 0.1364 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of carbon atoms | 11.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of hydrogen atoms | 6.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +total number of nitrogen atoms | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +total number of oxygen atoms | 3.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +total number of atoms | 22.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +total number of hydrogen bond acceptors | 3.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +total number of hydrogen bond donors | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1st principal moments ratio | 0.0025 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +second PMI | 0.0032 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +third PMI | 0.0035 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +asphericity of a molecule | 0.5773 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +eccentricity of a molecule | 0.9856 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1st normalized principal moments ratio | 0.1692 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +second NPR | 0.9145 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +radius of gyration of a molecule | 3.3808 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +closeness to a perfect sphere | 0.1455 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +unique canonical carbon rankings | 11.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +unique canonical hydrogen rankings | 6.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of unique environments for nitrogen | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +unique canonical oxygen rankings | 3.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +unique canonical phosphorus rankings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of unique environments for sulfur | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +unique canonical fluorine rankings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of unique environments for chlorine | 2.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +unique canonical bromine rankings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of unique environments for iodine | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of CHO2 groups | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +carbonyl group count | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of ether groups | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of alkanol groups | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of HSR groups | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +halogen group count | 2.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of amine groups | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of amide groups | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of ketone groups | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is carboxyl group present | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain carbonyl group | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain ether group | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is alkanol group present | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is thiol group present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is halogen group present | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain amine group | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain amide group | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is ketone group present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of cyclopropane rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +spiropentane rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of cyclobutane rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of cyclopentane rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +furan rings count | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +thiophene rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +pyrrole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 2h-pyrrole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 3h-pyrrole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +pyrazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +2h-imidazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,2,3-triazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,2,4-triazole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,2-dithiole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,3-dithiole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of isoxazole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +oxazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +thiazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of isothiazole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,2,3-oxadiazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,2,4-oxadiazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,3,4-oxadiazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,2,3,4-oxatriazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,2,3,5-oxatriazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,2,4-dioxazole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,3,2-dioxazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,3,4-dioxazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,3-oxathiole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +benzene rings count | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +cyclohexane rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +2h-pyran rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 4h-pyran rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 2h-pyran-2-one rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,2-dioxin rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,3-dioxin rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +pyridine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of pyridazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +pyrimidine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +pyrazine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of piperazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,3,5-triazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,2,4-triazine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,2,3-triazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 4h-1,2-oxazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 2h-1,3-oxazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +6h-1,3-oxazine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +6h-1,2-oxazine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,4-oxazine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +4h-1,4-oxazine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +morpholine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of azepine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of oxepin rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +thiepin rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +4h-1,2-diazepine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of indene rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 2h-indene rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +benzofuran rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +isobenzofuran rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of benzo-b-thiophene rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of benzo-c-thiophene rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +indole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 3h-indole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1h-indole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of indazole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of benzisoxazole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of benzoxazole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +2,1-benzisoxazole rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +naphthalene rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of octahydronaphthalene rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +2h-1-benzopyran rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of quinoline rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +isoquinoline rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of cinnoline rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +quinazoline rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,8-napthyhridine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,7-napththyridine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1,5-napththridine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +1,6-napthyridine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +2h-1,3-benzoxazine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +2h-1,2-benzoxazine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +anthracene rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of phenanthrene rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of phenalene rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of fluorene rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of carbazole rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +xanthene rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of acridine rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +norpinane rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +7h-purine rings count | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +number of steroid-ring-system rings | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is spiropentane ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is cyclobutane ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is cyclopentane ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain furan rin | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is thiophene ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is pyrrole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 2h-pyrrole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain pyrazole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 2h-imidazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,2,4-triazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,2-dithiole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,3-dithiole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain isoxazole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain oxazole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is thiazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is isothiazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,2,4-dioxazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain benzene rin | 1.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 2h-pyran rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,2-dioxin rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is pyridine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain pyridazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is pyrimidine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is pyrazine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain piperazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,2,3-triazine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,4-oxazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain morpholine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is azepine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain oxepin rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain thiepin rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 4h-1,2-diazepine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is indene ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 2h-indene ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is benzofuran ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is isobenzofuran ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is benzo-b-thiophene ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is benzo-c-thiophene ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is indole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain indazole rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is benzisoxazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is benzoxazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 2,1-benzisoxazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is naphthalene ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is octahydronaphthalene ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain quinoline rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is isoquinoline ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is cinnoline ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain quinazoline rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 1,5-napththridine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1,6-napthyridine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is anthracene ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is phenanthrene ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain phenalene rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is fluorene ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is carbazole ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain xanthene rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +is acridine ring present | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain norpinane rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +does the molecule contain steroid-ring-system rin | 0.0000 | O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1 +single bonds count | 72.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +total number of double bonds | 1.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +total number of triple bonds | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of quadruple bonds | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +total number of quintuple bonds | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +hextuple bonds count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of one and a half bonds | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +total number of two and a half bonds | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +total number of three and a half bonds | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +four and a half bonds count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +five and a half bonds count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of aromatic bonds | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +ionic bonds count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +hydrogen bonds count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +three-center bonds count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +total number of dative one-electron bonds | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of dative two-electron bonds | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +zero-order bonds count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +bonds count | 73.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +rotable bonds count | 23.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +valence electrons count | 156.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +molecular weight | 0.1048 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +carbon atoms ratio | 0.3243 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +percent of hydrogen atoms | 0.6486 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +ratio of nitrogen atoms | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +ratio of oxygen atoms | 0.0270 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +carbon atoms count | 24.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +hydrogen atoms count | 48.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +nitrogen atoms count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +oxygen atoms count | 2.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +atoms count | 74.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +hydrogen bond acceptors count | 2.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +total number of hydrogen bond donors | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +first principal moments ratio | 0.0124 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +second principal moments ratio (PMI) | 0.0116 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +2nd principal moments ratio (PMI) | 0.0133 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +the geometric deviation of a TRISO particle from a perfect sphere | 0.4900 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +eccentricity of a molecule | 0.9768 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1st normalized principal moments ratio | 0.2142 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +second NPR | 0.8605 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +RMS distance of the molecule's atoms from its center of mass | 5.5251 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +spherocity index | 0.1514 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of unique environments for carbon | 23.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of unique environments for hydrogen | 22.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of unique environments for nitrogen | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of unique environments for oxygen | 2.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +unique canonical phosphorus rankings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +unique canonical sulfur rankings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of unique environments for fluorine | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +unique canonical chlorine rankings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +unique canonical bromine rankings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of unique environments for iodine | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of carboxyl groups | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of CO groups | 1.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of C4H10O groups | 1.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +alkanol group count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of thiol groups | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +halogen group count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +amine group count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of amide groups | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +ketone group count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is carboxyl group present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is carbonyl group present | 1.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain ether group | 1.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain alkanol group | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is thiol group present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is halogen group present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is amine group present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain amide group | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is ketone group present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +cyclopropane rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +spiropentane rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of cyclobutane rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of cyclopentane rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +furan rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +thiophene rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of pyrrole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 2h-pyrrole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 3h-pyrrole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +pyrazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +2h-imidazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,2,3-triazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,2,4-triazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,2-dithiole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,3-dithiole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +3h-1,2-oxathiole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of isoxazole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +oxazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of thiazole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of isothiazole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,2,3-oxadiazole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,2,4-oxadiazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,2,5-oxadiazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,3,4-oxadiazole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,2,3,4-oxatriazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,2,3,5-oxatriazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +3h-1,2,3-dioxazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,2,4-dioxazole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,3,2-dioxazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,3,4-dioxazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,3-oxathiole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +benzene rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +cyclohexane rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +2h-pyran rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 4h-pyran rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 2h-pyran-2-one rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 4h-pyran-4-one rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,2-dioxin rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,3-dioxin rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of pyridine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of pyridazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of pyrimidine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +pyrazine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +piperazine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,3,5-triazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,2,4-triazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,2,3-triazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +4h-1,2-oxazine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +2h-1,3-oxazine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 6h-1,3-oxazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +6h-1,2-oxazine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,4-oxazine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 2h-1,2-oxazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 4h-1,4-oxazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,2,5-oxathiazine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,2,6-oxathiazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,2,4-oxadiazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,3,5-oxadiazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +morpholine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +azepine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +oxepin rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of thiepin rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 4h-1,2-diazepine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of indene rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 2h-indene rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of benzofuran rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of isobenzofuran rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of benzo-b-thiophene rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of benzo-c-thiophene rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of indole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +3h-indole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1h-indole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +cyclopenta-b-pyridine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of indazole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of benzisoxazole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of benzoxazole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +2,1-benzisoxazole rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of naphthalene rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +octahydronaphthalene rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +2h-1-benzopyran rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +2h-1-benzopyran-2-one rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1h-2-benzopyran-1-one rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 3h-2-benzopyran-1-one rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +quinoline rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of isoquinoline rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of cinnoline rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of quinazoline rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,8-napthyhridine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,7-napththyridine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 1,5-napththridine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1,6-napthyridine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 2h-1,3-benzoxazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +2h-1,4-benzoxazine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +1h-2,3-benzoxazine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +4h-3,1-benzoxazine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +2h-1,2-benzoxazine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of 4h-1,3-benzoxazine rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +anthracene rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +phenanthrene rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +phenalene rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +fluorene rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of carbazole rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +xanthene rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +acridine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +number of norpinane rings | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +7h-purine rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +steroid-ring-system rings count | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain cyclopropane rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is spiropentane ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is cyclobutane ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain cyclopentane rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain furan rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is thiophene ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain pyrrole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 2h-pyrrole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 3h-pyrrole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain pyrazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 2h-imidazole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,2,3-triazole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,2,4-triazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,2-dithiole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,3-dithiole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain isoxazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain oxazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain thiazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain isothiazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,2,5-oxadiazole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,3,4-oxadiazole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,3,4-dioxazole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,3-oxathiole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain benzene rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is cyclohexane ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 2h-pyran rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 4h-pyran rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 2h-pyran-2-one ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,2-dioxin ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,3-dioxin ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is pyridine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is pyridazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is pyrimidine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is pyrazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is piperazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 4h-1,2-oxazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 2h-1,3-oxazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 6h-1,3-oxazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 6h-1,2-oxazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,4-oxazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 2h-1,2-oxazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,2,5-oxathiazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,2,6-oxathiazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,3,5-oxadiazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is morpholine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain azepine rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain oxepin rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain thiepin rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is indene ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 2h-indene ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is benzofuran ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain isobenzofuran rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is benzo-b-thiophene ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is benzo-c-thiophene ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is indole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 3h-indole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1h-indole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is cyclopenta-b-pyridine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is indazole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain benzisoxazole rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is benzoxazole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 2,1-benzisoxazole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is naphthalene ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain octahydronaphthalene rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 2h-1-benzopyran ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 2h-1-benzopyran-2-one ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 3h-2-benzopyran-1-one ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is quinoline ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is isoquinoline ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is cinnoline ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain quinazoline rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,8-napthyhridine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,7-napththyridine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 1,5-napththridine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1,6-napthyridine rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 2h-1,3-benzoxazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 2h-1,4-benzoxazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 4h-3,1-benzoxazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 2h-1,2-benzoxazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is 4h-1,3-benzoxazine ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain anthracene rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain phenanthrene rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is phenalene ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is fluorene ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is carbazole ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is xanthene ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain acridine rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is norpinane ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +does the molecule contain 7h-purine rin | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +is steroid-ring-system ring present | 0.0000 | CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C +single bonds count | 28.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of double bonds | 2.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +triple bonds count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +quadruple bonds count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of quintuple bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of hextuple bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of one and a half bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of two and a half bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of three and a half bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of four and a half bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of five and a half bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of aromatic bonds | 12.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of ionic bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of hydrogen bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of three-center bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of dative one-electron bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of dative two-electron bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of zero-order bonds | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of bonds | 42.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of rotable bonds | 6.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of valence electrons | 162.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +molecular mass | 0.1256 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +carbon atoms ratio | 0.3902 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +percent of hydrogen atoms | 0.2683 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +nitrogen atoms ratio | 0.0976 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +percent of oxygen atoms | 0.0732 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +carbon atoms count | 16.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of hydrogen atoms | 11.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of nitrogen atoms | 4.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of oxygen atoms | 3.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of atoms | 41.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of hydrogen bond acceptors | 5.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +total number of hydrogen bond donors | 3.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1st principal moments ratio | 0.0094 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +2nd principal moments ratio | 0.0098 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +third PMI | 0.0104 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +the deviation of a surface or object from a perfect sphere | 0.4776 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +eccentricity of a molecule | 0.9781 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1st normalized principal moments ratio | 0.2082 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +second normalized principal moments ratio | 0.9346 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +root-mean-square distance of the atoms from its center of mass | 4.5381 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +spherocity index | 0.2008 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +unique canonical carbon rankings | 11.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of unique environments for hydrogen | 7.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +unique canonical nitrogen rankings | 4.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of unique environments for oxygen | 3.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +unique canonical phosphorus rankings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of unique environments for sulfur | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +unique canonical fluorine rankings | 2.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +unique canonical chlorine rankings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of unique environments for bromine | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +unique canonical iodine rankings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of CHO2 groups | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of CO groups | 1.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +ether group count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +alkanol group count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of thiol groups | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of halogen groups | 7.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +amine group count | 2.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +amide group count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +ketone group count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is carboxyl group present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is carbonyl group present | 1.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is ether group present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is alkanol group present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain thiol group | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain halogen group | 1.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain amine group | 1.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain amide group | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain ketone group | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of cyclopropane rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of spiropentane rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +cyclobutane rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of cyclopentane rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of furan rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of thiophene rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of pyrrole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +2h-pyrrole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +3h-pyrrole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of pyrazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +2h-imidazole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1,2,3-triazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,2,4-triazole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,2-dithiole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,3-dithiole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +3h-1,2-oxathiole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of isoxazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +oxazole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of thiazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of isothiazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1,2,3-oxadiazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 3h-1,2,3-dioxazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,2,4-dioxazole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,3,2-dioxazole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,3,4-dioxazole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,3-oxathiole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of benzene rings | 2.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of cyclohexane rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +2h-pyran rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 4h-pyran rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +2h-pyran-2-one rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 4h-pyran-4-one rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,2-dioxin rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1,3-dioxin rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +pyridine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +pyridazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of pyrimidine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of pyrazine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +piperazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1,3,5-triazine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,2,4-triazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,2,3-triazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +4h-1,2-oxazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +2h-1,3-oxazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 6h-1,3-oxazine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +6h-1,2-oxazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,4-oxazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,2,5-oxathiazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,2,6-oxathiazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,2,4-oxadiazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,3,5-oxadiazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +morpholine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +azepine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of oxepin rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of thiepin rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +indene rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 2h-indene rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +benzofuran rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +isobenzofuran rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of benzo-b-thiophene rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +benzo-c-thiophene rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of indole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 3h-indole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1h-indole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +cyclopenta-b-pyridine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of indazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of benzisoxazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of benzoxazole rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +2,1-benzisoxazole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of naphthalene rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +octahydronaphthalene rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +2h-1-benzopyran rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +4h-1-benzopyran-4-one rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +3h-2-benzopyran-1-one rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of quinoline rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +isoquinoline rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +cinnoline rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +quinazoline rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,8-napthyhridine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1,7-napththyridine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 1,5-napththridine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1,6-napthyridine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +4h-1,3-benzoxazine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of anthracene rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +phenanthrene rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of phenalene rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +fluorene rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +carbazole rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +xanthene rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +acridine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of norpinane rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +7h-purine rings count | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of steroid-ring-system rings | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain cyclopropane rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is spiropentane ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain cyclobutane rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is cyclopentane ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is furan ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain thiophene rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain pyrrole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 3h-pyrrole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is pyrazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 2h-imidazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,2,3-triazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,2-dithiole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 3h-1,2-oxathiole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain isoxazole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain oxazole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is thiazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain isothiazole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,3-oxathiole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain benzene rin | 1.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain cyclohexane rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 2h-pyran ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 4h-pyran rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 2h-pyran-2-one ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 4h-pyran-4-one ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,2-dioxin ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain pyridine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is pyridazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is pyrimidine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is pyrazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is piperazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,3,5-triazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 4h-1,2-oxazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 6h-1,2-oxazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,4-oxazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,2,5-oxathiazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,2,6-oxathiazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain morpholine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain azepine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain oxepin rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is thiepin ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is indene ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 2h-indene rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is benzofuran ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is benzo-b-thiophene ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is benzo-c-thiophene ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain indole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 3h-indole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 1h-indole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is indazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is benzisoxazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is benzoxazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is naphthalene ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is octahydronaphthalene ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain quinoline rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain isoquinoline rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is cinnoline ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is quinazoline ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,8-napthyhridine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,5-napththridine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1,6-napthyridine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain anthracene rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain phenanthrene rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is phenalene ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain fluorene rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is carbazole ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain xanthene rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is acridine ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain norpinane rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +does the molecule contain 7h-purine rin | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +is steroid-ring-system ring present | 0.0000 | O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 +number of single bonds | 16.0000 | OC1CC2CC12O +total number of double bonds | 0.0000 | OC1CC2CC12O +total number of triple bonds | 0.0000 | OC1CC2CC12O +number of quadruple bonds | 0.0000 | OC1CC2CC12O +total number of quintuple bonds | 0.0000 | OC1CC2CC12O +number of hextuple bonds | 0.0000 | OC1CC2CC12O +total number of one and a half bonds | 0.0000 | OC1CC2CC12O +total number of two and a half bonds | 0.0000 | OC1CC2CC12O +total number of three and a half bonds | 0.0000 | OC1CC2CC12O +number of four and a half bonds | 0.0000 | OC1CC2CC12O +number of five and a half bonds | 0.0000 | OC1CC2CC12O +number of aromatic bonds | 0.0000 | OC1CC2CC12O +total number of ionic bonds | 0.0000 | OC1CC2CC12O +total number of hydrogen bonds | 0.0000 | OC1CC2CC12O +three-center bonds count | 0.0000 | OC1CC2CC12O +number of dative one-electron bonds | 0.0000 | OC1CC2CC12O +dative two-electron bonds count | 0.0000 | OC1CC2CC12O +number of zero-order bonds | 0.0000 | OC1CC2CC12O +total number of bonds | 16.0000 | OC1CC2CC12O +number of rotable bonds | 2.0000 | OC1CC2CC12O +valence electrons count | 40.0000 | OC1CC2CC12O +molecular mass | 0.0272 | OC1CC2CC12O +ratio of carbon atoms | 0.3333 | OC1CC2CC12O +hydrogen atoms ratio | 0.5333 | OC1CC2CC12O +ratio of nitrogen atoms | 0.0000 | OC1CC2CC12O +ratio of oxygen atoms | 0.1333 | OC1CC2CC12O +carbon atoms count | 5.0000 | OC1CC2CC12O +total number of hydrogen atoms | 8.0000 | OC1CC2CC12O +number of nitrogen atoms | 0.0000 | OC1CC2CC12O +number of oxygen atoms | 2.0000 | OC1CC2CC12O +number of atoms | 15.0000 | OC1CC2CC12O +hydrogen bond acceptors count | 2.0000 | OC1CC2CC12O +number of hydrogen bond donors | 2.0000 | OC1CC2CC12O +1st principal moments ratio | 0.0007 | OC1CC2CC12O +2nd principal moments ratio | 0.0003 | OC1CC2CC12O +third principal moments ratio | 0.0003 | OC1CC2CC12O +asphericity of a molecule | 0.0943 | OC1CC2CC12O +eccentricity of a molecule | 0.8073 | OC1CC2CC12O +1st normalized principal moments ratio | 0.5901 | OC1CC2CC12O +second normalized principal moments ratio | 0.9603 | OC1CC2CC12O +root-mean-square distance of the atoms from its center of mass | 1.6397 | OC1CC2CC12O +closeness to a perfect sphere | 0.7061 | OC1CC2CC12O +unique canonical carbon rankings | 5.0000 | OC1CC2CC12O +number of unique environments for hydrogen | 6.0000 | OC1CC2CC12O +number of unique environments for nitrogen | 0.0000 | OC1CC2CC12O +unique canonical oxygen rankings | 2.0000 | OC1CC2CC12O +number of unique environments for phosphorus | 0.0000 | OC1CC2CC12O +number of unique environments for sulfur | 0.0000 | OC1CC2CC12O +unique canonical fluorine rankings | 0.0000 | OC1CC2CC12O +number of unique environments for chlorine | 0.0000 | OC1CC2CC12O +unique canonical bromine rankings | 0.0000 | OC1CC2CC12O +number of unique environments for iodine | 0.0000 | OC1CC2CC12O +carboxyl group count | 0.0000 | OC1CC2CC12O +number of carbonyl groups | 0.0000 | OC1CC2CC12O +number of ether groups | 0.0000 | OC1CC2CC12O +alkanol group count | 2.0000 | OC1CC2CC12O +number of thiol groups | 0.0000 | OC1CC2CC12O +halogen group count | 0.0000 | OC1CC2CC12O +amine group count | 0.0000 | OC1CC2CC12O +amide group count | 0.0000 | OC1CC2CC12O +ketone group count | 0.0000 | OC1CC2CC12O +does the molecule contain carboxyl group | 0.0000 | OC1CC2CC12O +does the molecule contain carbonyl group | 0.0000 | OC1CC2CC12O +does the molecule contain ether group | 0.0000 | OC1CC2CC12O +is alkanol group present | 1.0000 | OC1CC2CC12O +is thiol group present | 0.0000 | OC1CC2CC12O +is halogen group present | 0.0000 | OC1CC2CC12O +is amine group present | 0.0000 | OC1CC2CC12O +is amide group present | 0.0000 | OC1CC2CC12O +does the molecule contain ketone group | 0.0000 | OC1CC2CC12O +number of cyclopropane rings | 1.0000 | OC1CC2CC12O +spiropentane rings count | 0.0000 | OC1CC2CC12O +number of cyclobutane rings | 1.0000 | OC1CC2CC12O +cyclopentane rings count | 1.0000 | OC1CC2CC12O +furan rings count | 0.0000 | OC1CC2CC12O +number of thiophene rings | 0.0000 | OC1CC2CC12O +pyrrole rings count | 0.0000 | OC1CC2CC12O +2h-pyrrole rings count | 0.0000 | OC1CC2CC12O +number of 3h-pyrrole rings | 0.0000 | OC1CC2CC12O +pyrazole rings count | 0.0000 | OC1CC2CC12O +number of 2h-imidazole rings | 0.0000 | OC1CC2CC12O +number of 1,2,3-triazole rings | 0.0000 | OC1CC2CC12O +1,2,4-triazole rings count | 0.0000 | OC1CC2CC12O +1,2-dithiole rings count | 0.0000 | OC1CC2CC12O +number of 1,3-dithiole rings | 0.0000 | OC1CC2CC12O +number of 3h-1,2-oxathiole rings | 0.0000 | OC1CC2CC12O +isoxazole rings count | 0.0000 | OC1CC2CC12O +number of oxazole rings | 0.0000 | OC1CC2CC12O +thiazole rings count | 0.0000 | OC1CC2CC12O +isothiazole rings count | 0.0000 | OC1CC2CC12O +number of 1,2,3-oxadiazole rings | 0.0000 | OC1CC2CC12O +number of 1,2,4-oxadiazole rings | 0.0000 | OC1CC2CC12O +number of 1,2,5-oxadiazole rings | 0.0000 | OC1CC2CC12O +number of 1,3,4-oxadiazole rings | 0.0000 | OC1CC2CC12O +1,2,3,4-oxatriazole rings count | 0.0000 | OC1CC2CC12O +number of 1,2,3,5-oxatriazole rings | 0.0000 | OC1CC2CC12O +number of 3h-1,2,3-dioxazole rings | 0.0000 | OC1CC2CC12O +1,2,4-dioxazole rings count | 0.0000 | OC1CC2CC12O +1,3,2-dioxazole rings count | 0.0000 | OC1CC2CC12O +1,3,4-dioxazole rings count | 0.0000 | OC1CC2CC12O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | OC1CC2CC12O +number of 1,3-oxathiole rings | 0.0000 | OC1CC2CC12O +number of benzene rings | 0.0000 | OC1CC2CC12O +cyclohexane rings count | 0.0000 | OC1CC2CC12O +number of 2h-pyran rings | 0.0000 | OC1CC2CC12O +4h-pyran rings count | 0.0000 | OC1CC2CC12O +2h-pyran-2-one rings count | 0.0000 | OC1CC2CC12O +number of 4h-pyran-4-one rings | 0.0000 | OC1CC2CC12O +1,2-dioxin rings count | 0.0000 | OC1CC2CC12O +1,3-dioxin rings count | 0.0000 | OC1CC2CC12O +pyridine rings count | 0.0000 | OC1CC2CC12O +pyridazine rings count | 0.0000 | OC1CC2CC12O +pyrimidine rings count | 0.0000 | OC1CC2CC12O +pyrazine rings count | 0.0000 | OC1CC2CC12O +number of piperazine rings | 0.0000 | OC1CC2CC12O +1,3,5-triazine rings count | 0.0000 | OC1CC2CC12O +number of 1,2,4-triazine rings | 0.0000 | OC1CC2CC12O +1,2,3-triazine rings count | 0.0000 | OC1CC2CC12O +4h-1,2-oxazine rings count | 0.0000 | OC1CC2CC12O +2h-1,3-oxazine rings count | 0.0000 | OC1CC2CC12O +6h-1,3-oxazine rings count | 0.0000 | OC1CC2CC12O +number of 6h-1,2-oxazine rings | 0.0000 | OC1CC2CC12O +number of 1,4-oxazine rings | 0.0000 | OC1CC2CC12O +number of 2h-1,2-oxazine rings | 0.0000 | OC1CC2CC12O +4h-1,4-oxazine rings count | 0.0000 | OC1CC2CC12O +number of 1,2,5-oxathiazine rings | 0.0000 | OC1CC2CC12O +number of 1,2,6-oxathiazine rings | 0.0000 | OC1CC2CC12O +number of 1,2,4-oxadiazine rings | 0.0000 | OC1CC2CC12O +number of 1,3,5-oxadiazine rings | 0.0000 | OC1CC2CC12O +morpholine rings count | 0.0000 | OC1CC2CC12O +azepine rings count | 0.0000 | OC1CC2CC12O +oxepin rings count | 0.0000 | OC1CC2CC12O +number of thiepin rings | 0.0000 | OC1CC2CC12O +4h-1,2-diazepine rings count | 0.0000 | OC1CC2CC12O +indene rings count | 0.0000 | OC1CC2CC12O +2h-indene rings count | 0.0000 | OC1CC2CC12O +benzofuran rings count | 0.0000 | OC1CC2CC12O +isobenzofuran rings count | 0.0000 | OC1CC2CC12O +benzo-b-thiophene rings count | 0.0000 | OC1CC2CC12O +benzo-c-thiophene rings count | 0.0000 | OC1CC2CC12O +number of indole rings | 0.0000 | OC1CC2CC12O +number of 3h-indole rings | 0.0000 | OC1CC2CC12O +1h-indole rings count | 0.0000 | OC1CC2CC12O +number of cyclopenta-b-pyridine rings | 0.0000 | OC1CC2CC12O +pyrano-3,4-b--pyrrole rings count | 0.0000 | OC1CC2CC12O +indazole rings count | 0.0000 | OC1CC2CC12O +benzisoxazole rings count | 0.0000 | OC1CC2CC12O +number of benzoxazole rings | 0.0000 | OC1CC2CC12O +number of 2,1-benzisoxazole rings | 0.0000 | OC1CC2CC12O +number of naphthalene rings | 0.0000 | OC1CC2CC12O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | OC1CC2CC12O +number of octahydronaphthalene rings | 0.0000 | OC1CC2CC12O +2h-1-benzopyran rings count | 0.0000 | OC1CC2CC12O +number of 2h-1-benzopyran-2-one rings | 0.0000 | OC1CC2CC12O +4h-1-benzopyran-4-one rings count | 0.0000 | OC1CC2CC12O +number of 1h-2-benzopyran-1-one rings | 0.0000 | OC1CC2CC12O +number of 3h-2-benzopyran-1-one rings | 0.0000 | OC1CC2CC12O +quinoline rings count | 0.0000 | OC1CC2CC12O +isoquinoline rings count | 0.0000 | OC1CC2CC12O +cinnoline rings count | 0.0000 | OC1CC2CC12O +quinazoline rings count | 0.0000 | OC1CC2CC12O +number of 1,8-napthyhridine rings | 0.0000 | OC1CC2CC12O +1,7-napththyridine rings count | 0.0000 | OC1CC2CC12O +1,5-napththridine rings count | 0.0000 | OC1CC2CC12O +number of 1,6-napthyridine rings | 0.0000 | OC1CC2CC12O +number of 2h-1,3-benzoxazine rings | 0.0000 | OC1CC2CC12O +number of 2h-1,4-benzoxazine rings | 0.0000 | OC1CC2CC12O +1h-2,3-benzoxazine rings count | 0.0000 | OC1CC2CC12O +number of 4h-3,1-benzoxazine rings | 0.0000 | OC1CC2CC12O +number of 2h-1,2-benzoxazine rings | 0.0000 | OC1CC2CC12O +number of 4h-1,3-benzoxazine rings | 0.0000 | OC1CC2CC12O +anthracene rings count | 0.0000 | OC1CC2CC12O +number of phenanthrene rings | 0.0000 | OC1CC2CC12O +number of phenalene rings | 0.0000 | OC1CC2CC12O +fluorene rings count | 0.0000 | OC1CC2CC12O +number of carbazole rings | 0.0000 | OC1CC2CC12O +number of xanthene rings | 0.0000 | OC1CC2CC12O +acridine rings count | 0.0000 | OC1CC2CC12O +number of norpinane rings | 0.0000 | OC1CC2CC12O +number of 7h-purine rings | 0.0000 | OC1CC2CC12O +steroid-ring-system rings count | 0.0000 | OC1CC2CC12O +does the molecule contain cyclopropane rin | 1.0000 | OC1CC2CC12O +does the molecule contain spiropentane rin | 0.0000 | OC1CC2CC12O +is cyclobutane ring present | 1.0000 | OC1CC2CC12O +does the molecule contain cyclopentane rin | 1.0000 | OC1CC2CC12O +is furan ring present | 0.0000 | OC1CC2CC12O +is thiophene ring present | 0.0000 | OC1CC2CC12O +does the molecule contain pyrrole rin | 0.0000 | OC1CC2CC12O +is 2h-pyrrole ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 3h-pyrrole rin | 0.0000 | OC1CC2CC12O +is pyrazole ring present | 0.0000 | OC1CC2CC12O +is 2h-imidazole ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 1,2,3-triazole rin | 0.0000 | OC1CC2CC12O +is 1,2,4-triazole ring present | 0.0000 | OC1CC2CC12O +is 1,2-dithiole ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 1,3-dithiole rin | 0.0000 | OC1CC2CC12O +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | OC1CC2CC12O +is isoxazole ring present | 0.0000 | OC1CC2CC12O +does the molecule contain oxazole rin | 0.0000 | OC1CC2CC12O +is thiazole ring present | 0.0000 | OC1CC2CC12O +does the molecule contain isothiazole rin | 0.0000 | OC1CC2CC12O +is 1,2,3-oxadiazole ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | OC1CC2CC12O +is 1,2,5-oxadiazole ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | OC1CC2CC12O +is 1,2,3,4-oxatriazole ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | OC1CC2CC12O +is 3h-1,2,3-dioxazole ring present | 0.0000 | OC1CC2CC12O +is 1,2,4-dioxazole ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | OC1CC2CC12O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | OC1CC2CC12O +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | OC1CC2CC12O +does the molecule contain 1,3-oxathiole rin | 0.0000 | OC1CC2CC12O +is benzene ring present | 0.0000 | OC1CC2CC12O +does the molecule contain cyclohexane rin | 0.0000 | OC1CC2CC12O +is 2h-pyran ring present | 0.0000 | OC1CC2CC12O +is 4h-pyran ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 2h-pyran-2-one rin | 0.0000 | OC1CC2CC12O +is 4h-pyran-4-one ring present | 0.0000 | OC1CC2CC12O +is 1,2-dioxin ring present | 0.0000 | OC1CC2CC12O +is 1,3-dioxin ring present | 0.0000 | OC1CC2CC12O +is pyridine ring present | 0.0000 | OC1CC2CC12O +is pyridazine ring present | 0.0000 | OC1CC2CC12O +does the molecule contain pyrimidine rin | 0.0000 | OC1CC2CC12O +is pyrazine ring present | 0.0000 | OC1CC2CC12O +is piperazine ring present | 0.0000 | OC1CC2CC12O +is 1,3,5-triazine ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 1,2,4-triazine rin | 0.0000 | OC1CC2CC12O +does the molecule contain 1,2,3-triazine rin | 0.0000 | OC1CC2CC12O +is 4h-1,2-oxazine ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | OC1CC2CC12O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | OC1CC2CC12O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | OC1CC2CC12O +is 1,4-oxazine ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | OC1CC2CC12O +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | OC1CC2CC12O +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | OC1CC2CC12O +is 1,2,6-oxathiazine ring present | 0.0000 | OC1CC2CC12O +is 1,2,4-oxadiazine ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | OC1CC2CC12O +is morpholine ring present | 0.0000 | OC1CC2CC12O +is azepine ring present | 0.0000 | OC1CC2CC12O +does the molecule contain oxepin rin | 0.0000 | OC1CC2CC12O +does the molecule contain thiepin rin | 0.0000 | OC1CC2CC12O +is 4h-1,2-diazepine ring present | 0.0000 | OC1CC2CC12O +is indene ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 2h-indene rin | 0.0000 | OC1CC2CC12O +does the molecule contain benzofuran rin | 0.0000 | OC1CC2CC12O +does the molecule contain isobenzofuran rin | 0.0000 | OC1CC2CC12O +is benzo-b-thiophene ring present | 0.0000 | OC1CC2CC12O +is benzo-c-thiophene ring present | 0.0000 | OC1CC2CC12O +does the molecule contain indole rin | 0.0000 | OC1CC2CC12O +is 3h-indole ring present | 0.0000 | OC1CC2CC12O +is 1h-indole ring present | 0.0000 | OC1CC2CC12O +is cyclopenta-b-pyridine ring present | 0.0000 | OC1CC2CC12O +is pyrano-3,4-b--pyrrole ring present | 0.0000 | OC1CC2CC12O +is indazole ring present | 0.0000 | OC1CC2CC12O +does the molecule contain benzisoxazole rin | 0.0000 | OC1CC2CC12O +is benzoxazole ring present | 0.0000 | OC1CC2CC12O +is 2,1-benzisoxazole ring present | 0.0000 | OC1CC2CC12O +is naphthalene ring present | 0.0000 | OC1CC2CC12O +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | OC1CC2CC12O +does the molecule contain octahydronaphthalene rin | 0.0000 | OC1CC2CC12O +is 2h-1-benzopyran ring present | 0.0000 | OC1CC2CC12O +is 2h-1-benzopyran-2-one ring present | 0.0000 | OC1CC2CC12O +is 4h-1-benzopyran-4-one ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | OC1CC2CC12O +is 3h-2-benzopyran-1-one ring present | 0.0000 | OC1CC2CC12O +does the molecule contain quinoline rin | 0.0000 | OC1CC2CC12O +is isoquinoline ring present | 0.0000 | OC1CC2CC12O +is cinnoline ring present | 0.0000 | OC1CC2CC12O +is quinazoline ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | OC1CC2CC12O +is 1,7-napththyridine ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 1,5-napththridine rin | 0.0000 | OC1CC2CC12O +is 1,6-napthyridine ring present | 0.0000 | OC1CC2CC12O +is 2h-1,3-benzoxazine ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | OC1CC2CC12O +is 1h-2,3-benzoxazine ring present | 0.0000 | OC1CC2CC12O +is 4h-3,1-benzoxazine ring present | 0.0000 | OC1CC2CC12O +is 2h-1,2-benzoxazine ring present | 0.0000 | OC1CC2CC12O +is 4h-1,3-benzoxazine ring present | 0.0000 | OC1CC2CC12O +is anthracene ring present | 0.0000 | OC1CC2CC12O +does the molecule contain phenanthrene rin | 0.0000 | OC1CC2CC12O +does the molecule contain phenalene rin | 0.0000 | OC1CC2CC12O +does the molecule contain fluorene rin | 0.0000 | OC1CC2CC12O +is carbazole ring present | 0.0000 | OC1CC2CC12O +is xanthene ring present | 0.0000 | OC1CC2CC12O +is acridine ring present | 0.0000 | OC1CC2CC12O +is norpinane ring present | 0.0000 | OC1CC2CC12O +does the molecule contain 7h-purine rin | 0.0000 | OC1CC2CC12O +is steroid-ring-system ring present | 0.0000 | OC1CC2CC12O +single bonds count | 15.0000 | C#CCC1C(=O)N2CC12 +total number of double bonds | 1.0000 | C#CCC1C(=O)N2CC12 +number of triple bonds | 1.0000 | C#CCC1C(=O)N2CC12 +number of quadruple bonds | 0.0000 | C#CCC1C(=O)N2CC12 +total number of quintuple bonds | 0.0000 | C#CCC1C(=O)N2CC12 +number of hextuple bonds | 0.0000 | C#CCC1C(=O)N2CC12 +number of one and a half bonds | 0.0000 | C#CCC1C(=O)N2CC12 +number of two and a half bonds | 0.0000 | C#CCC1C(=O)N2CC12 +total number of three and a half bonds | 0.0000 | C#CCC1C(=O)N2CC12 +total number of four and a half bonds | 0.0000 | C#CCC1C(=O)N2CC12 +number of five and a half bonds | 0.0000 | C#CCC1C(=O)N2CC12 +number of aromatic bonds | 0.0000 | C#CCC1C(=O)N2CC12 +total number of ionic bonds | 0.0000 | C#CCC1C(=O)N2CC12 +total number of hydrogen bonds | 0.0000 | C#CCC1C(=O)N2CC12 +number of three-center bonds | 0.0000 | C#CCC1C(=O)N2CC12 +number of dative one-electron bonds | 0.0000 | C#CCC1C(=O)N2CC12 +dative two-electron bonds count | 0.0000 | C#CCC1C(=O)N2CC12 +zero-order bonds count | 0.0000 | C#CCC1C(=O)N2CC12 +number of bonds | 17.0000 | C#CCC1C(=O)N2CC12 +total number of rotable bonds | 1.0000 | C#CCC1C(=O)N2CC12 +valence electrons count | 46.0000 | C#CCC1C(=O)N2CC12 +molecular mass | 0.0333 | C#CCC1C(=O)N2CC12 +percent of carbon atoms | 0.4375 | C#CCC1C(=O)N2CC12 +ratio of hydrogen atoms | 0.4375 | C#CCC1C(=O)N2CC12 +ratio of nitrogen atoms | 0.0625 | C#CCC1C(=O)N2CC12 +ratio of oxygen atoms | 0.0625 | C#CCC1C(=O)N2CC12 +number of carbon atoms | 7.0000 | C#CCC1C(=O)N2CC12 +number of hydrogen atoms | 7.0000 | C#CCC1C(=O)N2CC12 +number of nitrogen atoms | 1.0000 | C#CCC1C(=O)N2CC12 +oxygen atoms count | 1.0000 | C#CCC1C(=O)N2CC12 +atoms count | 16.0000 | C#CCC1C(=O)N2CC12 +number of hydrogen bond acceptors | 1.0000 | C#CCC1C(=O)N2CC12 +total number of hydrogen bond donors | 0.0000 | C#CCC1C(=O)N2CC12 +first principal moments ratio | 0.0008 | C#CCC1C(=O)N2CC12 +second principal moments ratio (PMI) | 0.0005 | C#CCC1C(=O)N2CC12 +third principal moments ratio | 0.0007 | C#CCC1C(=O)N2CC12 +asphericity of a molecule | 0.3695 | C#CCC1C(=O)N2CC12 +eccentricity of a molecule | 0.9574 | C#CCC1C(=O)N2CC12 +first normalized principal moments ratio | 0.2889 | C#CCC1C(=O)N2CC12 +2nd normalized principal moments ratio | 0.8058 | C#CCC1C(=O)N2CC12 +radius of gyration of a molecule | 2.1509 | C#CCC1C(=O)N2CC12 +spherocity index of a molecule | 0.3815 | C#CCC1C(=O)N2CC12 +unique canonical carbon rankings | 7.0000 | C#CCC1C(=O)N2CC12 +number of unique environments for hydrogen | 5.0000 | C#CCC1C(=O)N2CC12 +unique canonical nitrogen rankings | 1.0000 | C#CCC1C(=O)N2CC12 +unique canonical oxygen rankings | 1.0000 | C#CCC1C(=O)N2CC12 +number of unique environments for phosphorus | 0.0000 | C#CCC1C(=O)N2CC12 +unique canonical sulfur rankings | 0.0000 | C#CCC1C(=O)N2CC12 +number of unique environments for fluorine | 0.0000 | C#CCC1C(=O)N2CC12 +number of unique environments for chlorine | 0.0000 | C#CCC1C(=O)N2CC12 +number of unique environments for bromine | 0.0000 | C#CCC1C(=O)N2CC12 +number of unique environments for iodine | 0.0000 | C#CCC1C(=O)N2CC12 +carboxyl group count | 0.0000 | C#CCC1C(=O)N2CC12 +number of carbonyl groups | 1.0000 | C#CCC1C(=O)N2CC12 +number of ether groups | 0.0000 | C#CCC1C(=O)N2CC12 +alkanol group count | 0.0000 | C#CCC1C(=O)N2CC12 +thiol group count | 0.0000 | C#CCC1C(=O)N2CC12 +number of halogen groups | 0.0000 | C#CCC1C(=O)N2CC12 +number of amine groups | 0.0000 | C#CCC1C(=O)N2CC12 +amide group count | 0.0000 | C#CCC1C(=O)N2CC12 +ketone group count | 0.0000 | C#CCC1C(=O)N2CC12 +is carboxyl group present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain carbonyl group | 1.0000 | C#CCC1C(=O)N2CC12 +is ether group present | 0.0000 | C#CCC1C(=O)N2CC12 +is alkanol group present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain thiol group | 0.0000 | C#CCC1C(=O)N2CC12 +is halogen group present | 0.0000 | C#CCC1C(=O)N2CC12 +is amine group present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain amide group | 0.0000 | C#CCC1C(=O)N2CC12 +is ketone group present | 0.0000 | C#CCC1C(=O)N2CC12 +number of cyclopropane rings | 0.0000 | C#CCC1C(=O)N2CC12 +spiropentane rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of cyclobutane rings | 0.0000 | C#CCC1C(=O)N2CC12 +cyclopentane rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of furan rings | 0.0000 | C#CCC1C(=O)N2CC12 +thiophene rings count | 0.0000 | C#CCC1C(=O)N2CC12 +pyrrole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +2h-pyrrole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 3h-pyrrole rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of pyrazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of 2h-imidazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,2,3-triazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +1,2,4-triazole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,2-dithiole rings | 0.0000 | C#CCC1C(=O)N2CC12 +1,3-dithiole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +3h-1,2-oxathiole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of isoxazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of oxazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +thiazole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +isothiazole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,2,3-oxadiazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,2,4-oxadiazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +1,2,5-oxadiazole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,3,4-oxadiazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,2,3,4-oxatriazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,2,3,5-oxatriazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +3h-1,2,3-dioxazole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +1,2,4-dioxazole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,3,2-dioxazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +1,3,4-dioxazole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +5h-1,2,5-oxathiazole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,3-oxathiole rings | 0.0000 | C#CCC1C(=O)N2CC12 +benzene rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of cyclohexane rings | 0.0000 | C#CCC1C(=O)N2CC12 +2h-pyran rings count | 0.0000 | C#CCC1C(=O)N2CC12 +4h-pyran rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 2h-pyran-2-one rings | 0.0000 | C#CCC1C(=O)N2CC12 +4h-pyran-4-one rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,2-dioxin rings | 0.0000 | C#CCC1C(=O)N2CC12 +1,3-dioxin rings count | 0.0000 | C#CCC1C(=O)N2CC12 +pyridine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +pyridazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +pyrimidine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +pyrazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of piperazine rings | 0.0000 | C#CCC1C(=O)N2CC12 +1,3,5-triazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,2,4-triazine rings | 0.0000 | C#CCC1C(=O)N2CC12 +1,2,3-triazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 4h-1,2-oxazine rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of 2h-1,3-oxazine rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of 6h-1,3-oxazine rings | 0.0000 | C#CCC1C(=O)N2CC12 +6h-1,2-oxazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,4-oxazine rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of 2h-1,2-oxazine rings | 0.0000 | C#CCC1C(=O)N2CC12 +4h-1,4-oxazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,2,5-oxathiazine rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,2,6-oxathiazine rings | 0.0000 | C#CCC1C(=O)N2CC12 +1,2,4-oxadiazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +1,3,5-oxadiazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +morpholine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of azepine rings | 0.0000 | C#CCC1C(=O)N2CC12 +oxepin rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of thiepin rings | 0.0000 | C#CCC1C(=O)N2CC12 +4h-1,2-diazepine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +indene rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 2h-indene rings | 0.0000 | C#CCC1C(=O)N2CC12 +benzofuran rings count | 0.0000 | C#CCC1C(=O)N2CC12 +isobenzofuran rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of benzo-b-thiophene rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of benzo-c-thiophene rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of indole rings | 0.0000 | C#CCC1C(=O)N2CC12 +3h-indole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +1h-indole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of cyclopenta-b-pyridine rings | 0.0000 | C#CCC1C(=O)N2CC12 +pyrano-3,4-b--pyrrole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +indazole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of benzisoxazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +benzoxazole rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 2,1-benzisoxazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +naphthalene rings count | 0.0000 | C#CCC1C(=O)N2CC12 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | C#CCC1C(=O)N2CC12 +octahydronaphthalene rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 2h-1-benzopyran rings | 0.0000 | C#CCC1C(=O)N2CC12 +2h-1-benzopyran-2-one rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 4h-1-benzopyran-4-one rings | 0.0000 | C#CCC1C(=O)N2CC12 +1h-2-benzopyran-1-one rings count | 0.0000 | C#CCC1C(=O)N2CC12 +3h-2-benzopyran-1-one rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of quinoline rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of isoquinoline rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of cinnoline rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of quinazoline rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of 1,8-napthyhridine rings | 0.0000 | C#CCC1C(=O)N2CC12 +1,7-napththyridine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +1,5-napththridine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +1,6-napthyridine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 2h-1,3-benzoxazine rings | 0.0000 | C#CCC1C(=O)N2CC12 +2h-1,4-benzoxazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +1h-2,3-benzoxazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +4h-3,1-benzoxazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of 2h-1,2-benzoxazine rings | 0.0000 | C#CCC1C(=O)N2CC12 +4h-1,3-benzoxazine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +anthracene rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of phenanthrene rings | 0.0000 | C#CCC1C(=O)N2CC12 +phenalene rings count | 0.0000 | C#CCC1C(=O)N2CC12 +number of fluorene rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of carbazole rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of xanthene rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of acridine rings | 0.0000 | C#CCC1C(=O)N2CC12 +number of norpinane rings | 0.0000 | C#CCC1C(=O)N2CC12 +7h-purine rings count | 0.0000 | C#CCC1C(=O)N2CC12 +steroid-ring-system rings count | 0.0000 | C#CCC1C(=O)N2CC12 +is cyclopropane ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain spiropentane rin | 0.0000 | C#CCC1C(=O)N2CC12 +is cyclobutane ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is cyclopentane ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain furan rin | 0.0000 | C#CCC1C(=O)N2CC12 +is thiophene ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain pyrrole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 2h-pyrrole rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 3h-pyrrole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain pyrazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 2h-imidazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,2,3-triazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,2,4-triazole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,2-dithiole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,3-dithiole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain isoxazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +is oxazole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain thiazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain isothiazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,2,3,5-oxatriazole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,3-oxathiole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain benzene rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain cyclohexane rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 2h-pyran ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 4h-pyran rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 4h-pyran-4-one rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,2-dioxin ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,3-dioxin rin | 0.0000 | C#CCC1C(=O)N2CC12 +is pyridine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is pyridazine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is pyrimidine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain pyrazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +is piperazine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,3,5-triazine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,2,4-triazine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,2,3-triazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,4-oxazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 2h-1,2-oxazine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,2,5-oxathiazine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,2,4-oxadiazine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +is morpholine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain azepine rin | 0.0000 | C#CCC1C(=O)N2CC12 +is oxepin ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is thiepin ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | C#CCC1C(=O)N2CC12 +is indene ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 2h-indene ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain benzofuran rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain isobenzofuran rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain benzo-b-thiophene rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain benzo-c-thiophene rin | 0.0000 | C#CCC1C(=O)N2CC12 +is indole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 3h-indole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1h-indole rin | 0.0000 | C#CCC1C(=O)N2CC12 +is cyclopenta-b-pyridine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain indazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +is benzisoxazole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is benzoxazole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 2,1-benzisoxazole ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is naphthalene ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is octahydronaphthalene ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 2h-1-benzopyran ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 2h-1-benzopyran-2-one ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 1h-2-benzopyran-1-one ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | C#CCC1C(=O)N2CC12 +is quinoline ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain isoquinoline rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain cinnoline rin | 0.0000 | C#CCC1C(=O)N2CC12 +is quinazoline ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,8-napthyhridine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,7-napththyridine rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 1,5-napththridine rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 1,6-napthyridine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 1h-2,3-benzoxazine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 4h-3,1-benzoxazine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | C#CCC1C(=O)N2CC12 +is 4h-1,3-benzoxazine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is anthracene ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain phenanthrene rin | 0.0000 | C#CCC1C(=O)N2CC12 +is phenalene ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is fluorene ring present | 0.0000 | C#CCC1C(=O)N2CC12 +does the molecule contain carbazole rin | 0.0000 | C#CCC1C(=O)N2CC12 +is xanthene ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is acridine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is norpinane ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is 7h-purine ring present | 0.0000 | C#CCC1C(=O)N2CC12 +is steroid-ring-system ring present | 0.0000 | C#CCC1C(=O)N2CC12 +total number of single bonds | 21.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of double bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +total number of triple bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +total number of quadruple bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of quintuple bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of hextuple bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +total number of one and a half bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +two and a half bonds count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +total number of three and a half bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +total number of four and a half bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of five and a half bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +aromatic bonds count | 11.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +total number of ionic bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of hydrogen bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +total number of three-center bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +dative one-electron bonds count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +dative two-electron bonds count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +total number of zero-order bonds | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +bonds count | 32.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +total number of rotable bonds | 4.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of valence electrons | 82.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +molecular mass | 0.0602 | c1ccc2nc(OCCN3CC3)ccc2c1 +carbon atoms ratio | 0.4333 | c1ccc2nc(OCCN3CC3)ccc2c1 +ratio of hydrogen atoms | 0.4667 | c1ccc2nc(OCCN3CC3)ccc2c1 +nitrogen atoms ratio | 0.0667 | c1ccc2nc(OCCN3CC3)ccc2c1 +percent of oxygen atoms | 0.0333 | c1ccc2nc(OCCN3CC3)ccc2c1 +carbon atoms count | 13.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of hydrogen atoms | 14.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +total number of nitrogen atoms | 2.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of oxygen atoms | 1.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +total number of atoms | 30.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +hydrogen bond acceptors count | 3.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +hydrogen bond donors count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +first principal moments ratio | 0.0023 | c1ccc2nc(OCCN3CC3)ccc2c1 +2nd principal moments ratio | 0.0024 | c1ccc2nc(OCCN3CC3)ccc2c1 +third PMI | 0.0028 | c1ccc2nc(OCCN3CC3)ccc2c1 +the deviation of a surface or object from a perfect sphere | 0.6687 | c1ccc2nc(OCCN3CC3)ccc2c1 +eccentricity | 0.9825 | c1ccc2nc(OCCN3CC3)ccc2c1 +first NPR | 0.1864 | c1ccc2nc(OCCN3CC3)ccc2c1 +second normalized principal moments ratio | 0.8523 | c1ccc2nc(OCCN3CC3)ccc2c1 +root-mean-square distance of the atoms from its center of mass | 3.3198 | c1ccc2nc(OCCN3CC3)ccc2c1 +spherocity index | 0.1059 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of unique environments for carbon | 12.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of unique environments for hydrogen | 9.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +unique canonical nitrogen rankings | 2.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +unique canonical oxygen rankings | 1.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of unique environments for phosphorus | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +unique canonical sulfur rankings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +unique canonical fluorine rankings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of unique environments for chlorine | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +unique canonical bromine rankings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of unique environments for iodine | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of carboxyl groups | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +carbonyl group count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of ether groups | 1.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of alkanol groups | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +thiol group count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +halogen group count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of amine groups | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of amide groups | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of ketone groups | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain carboxyl group | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain carbonyl group | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain ether group | 1.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain alkanol group | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain thiol group | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain halogen group | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is amine group present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is amide group present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain ketone group | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of cyclopropane rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of spiropentane rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +cyclobutane rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of cyclopentane rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +furan rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +thiophene rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of pyrrole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 2h-pyrrole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +3h-pyrrole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +pyrazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +2h-imidazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,2,3-triazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1,2,4-triazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,2-dithiole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,3-dithiole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +3h-1,2-oxathiole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of isoxazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of oxazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +thiazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +isothiazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,2,3-oxadiazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1,2,4-oxadiazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,2,5-oxadiazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1,3,4-oxadiazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +3h-1,2,3-dioxazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,2,4-dioxazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1,3,2-dioxazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1,3,4-dioxazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +5h-1,2,5-oxathiazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,3-oxathiole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +benzene rings count | 1.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +cyclohexane rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +2h-pyran rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +4h-pyran rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 2h-pyran-2-one rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 4h-pyran-4-one rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,2-dioxin rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1,3-dioxin rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of pyridine rings | 1.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of pyridazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +pyrimidine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of pyrazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of piperazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1,3,5-triazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1,2,4-triazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,2,3-triazine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +4h-1,2-oxazine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +2h-1,3-oxazine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 6h-1,3-oxazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +6h-1,2-oxazine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,4-oxazine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +2h-1,2-oxazine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +4h-1,4-oxazine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,2,5-oxathiazine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,2,6-oxathiazine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,2,4-oxadiazine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1,3,5-oxadiazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +morpholine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of azepine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of oxepin rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +thiepin rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 4h-1,2-diazepine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +indene rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 2h-indene rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +benzofuran rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of isobenzofuran rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +benzo-b-thiophene rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of benzo-c-thiophene rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +indole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 3h-indole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1h-indole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +cyclopenta-b-pyridine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +indazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of benzisoxazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +benzoxazole rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 2,1-benzisoxazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of naphthalene rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +octahydronaphthalene rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 2h-1-benzopyran rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1h-2-benzopyran-1-one rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +3h-2-benzopyran-1-one rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of quinoline rings | 1.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +isoquinoline rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +cinnoline rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +quinazoline rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,8-napthyhridine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,7-napththyridine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,5-napththridine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +1,6-napthyridine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +anthracene rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +phenanthrene rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +phenalene rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +fluorene rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of carbazole rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +xanthene rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +acridine rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of norpinane rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of 7h-purine rings | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +steroid-ring-system rings count | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain cyclopropane rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain spiropentane rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is cyclobutane ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is cyclopentane ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain furan rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is thiophene ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain pyrrole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 2h-pyrrole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 3h-pyrrole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is pyrazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 2h-imidazole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,2,3-triazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,2,4-triazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain isoxazole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain oxazole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain thiazole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is isothiazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,2,4-oxadiazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,3,4-oxadiazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,3,2-dioxazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is benzene ring present | 1.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain cyclohexane rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 2h-pyran rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 4h-pyran rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 4h-pyran-4-one ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,2-dioxin ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,3-dioxin ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is pyridine ring present | 1.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain pyridazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain pyrimidine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is pyrazine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain piperazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,3,5-triazine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 4h-1,2-oxazine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 6h-1,3-oxazine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 6h-1,2-oxazine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,4-oxazine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 2h-1,2-oxazine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 1,2,5-oxathiazine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is morpholine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is azepine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is oxepin ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain thiepin rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain indene rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 2h-indene rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain benzofuran rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is isobenzofuran ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is benzo-b-thiophene ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is benzo-c-thiophene ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain indole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 3h-indole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1h-indole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is indazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is benzisoxazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain benzoxazole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is naphthalene ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain quinoline rin | 1.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is isoquinoline ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain cinnoline rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain quinazoline rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,5-napththridine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is anthracene ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is phenanthrene ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is phenalene ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain fluorene rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is carbazole ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain xanthene rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is acridine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain norpinane rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +is 7h-purine ring present | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +does the molecule contain steroid-ring-system rin | 0.0000 | c1ccc2nc(OCCN3CC3)ccc2c1 +number of single bonds | 23.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of double bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of triple bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +total number of quadruple bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +quintuple bonds count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +total number of hextuple bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +total number of one and a half bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +two and a half bonds count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of three and a half bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +four and a half bonds count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of five and a half bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +aromatic bonds count | 16.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +total number of ionic bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +total number of hydrogen bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +total number of three-center bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of dative one-electron bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +dative two-electron bonds count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of zero-order bonds | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +bonds count | 39.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +total number of rotable bonds | 2.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of valence electrons | 118.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +mass of a molecule | 0.0903 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +ratio of carbon atoms | 0.4444 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +percent of hydrogen atoms | 0.3611 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +nitrogen atoms ratio | 0.1111 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +oxygen atoms ratio | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +carbon atoms count | 16.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +hydrogen atoms count | 13.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +total number of nitrogen atoms | 4.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +total number of oxygen atoms | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of atoms | 36.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of hydrogen bond acceptors | 4.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +total number of hydrogen bond donors | 1.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +first principal moments ratio | 0.0034 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +second principal moments ratio (PMI) | 0.0057 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +third principal moments ratio | 0.0059 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +asphericity of a molecule | 0.6549 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +eccentricity | 0.9912 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +first NPR | 0.1326 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +second NPR | 0.9526 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +RMS distance of the molecule's atoms from its center of mass | 3.9810 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +spherocity index of a molecule | 0.1911 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of unique environments for carbon | 16.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +unique canonical hydrogen rankings | 10.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of unique environments for nitrogen | 4.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of unique environments for oxygen | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +unique canonical phosphorus rankings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of unique environments for sulfur | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of unique environments for fluorine | 3.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +unique canonical chlorine rankings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +unique canonical bromine rankings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +unique canonical iodine rankings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of CHO2 groups | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of CO groups | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of C4H10O groups | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +alkanol group count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +thiol group count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of halogen groups | 3.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +amine group count | 1.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of amide groups | 1.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +ketone group count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is carboxyl group present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain carbonyl group | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is ether group present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain alkanol group | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is thiol group present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is halogen group present | 1.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain amine group | 1.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain amide group | 1.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is ketone group present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of cyclopropane rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +spiropentane rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of cyclobutane rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +cyclopentane rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +furan rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of thiophene rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +pyrrole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 2h-pyrrole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 3h-pyrrole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +pyrazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 2h-imidazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2,3-triazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2,4-triazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,2-dithiole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,3-dithiole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 3h-1,2-oxathiole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of isoxazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +oxazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +thiazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +isothiazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2,3-oxadiazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2,4-oxadiazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2,5-oxadiazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,3,4-oxadiazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,2,3,4-oxatriazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2,3,5-oxatriazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 3h-1,2,3-dioxazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2,4-dioxazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,3,2-dioxazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,3,4-dioxazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +5h-1,2,5-oxathiazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,3-oxathiole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of benzene rings | 1.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +cyclohexane rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +2h-pyran rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 4h-pyran rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 2h-pyran-2-one rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +4h-pyran-4-one rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2-dioxin rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,3-dioxin rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of pyridine rings | 1.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of pyridazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of pyrimidine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of pyrazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of piperazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,3,5-triazine rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,2,4-triazine rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2,3-triazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 4h-1,2-oxazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 2h-1,3-oxazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 6h-1,3-oxazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +6h-1,2-oxazine rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,4-oxazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 2h-1,2-oxazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 4h-1,4-oxazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2,5-oxathiazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2,6-oxathiazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,2,4-oxadiazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,3,5-oxadiazine rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +morpholine rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of azepine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +oxepin rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +thiepin rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 4h-1,2-diazepine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of indene rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 2h-indene rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of benzofuran rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +isobenzofuran rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of benzo-b-thiophene rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of benzo-c-thiophene rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +indole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +3h-indole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1h-indole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of cyclopenta-b-pyridine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +pyrano-3,4-b--pyrrole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +indazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of benzisoxazole rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +benzoxazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +2,1-benzisoxazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +naphthalene rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +octahydronaphthalene rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 2h-1-benzopyran rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +2h-1-benzopyran-2-one rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +4h-1-benzopyran-4-one rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1h-2-benzopyran-1-one rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 3h-2-benzopyran-1-one rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +quinoline rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +isoquinoline rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +cinnoline rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of quinazoline rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,8-napthyhridine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1,7-napththyridine rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,5-napththridine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 1,6-napthyridine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +2h-1,3-benzoxazine rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 2h-1,4-benzoxazine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +1h-2,3-benzoxazine rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +4h-3,1-benzoxazine rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +2h-1,2-benzoxazine rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +4h-1,3-benzoxazine rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of anthracene rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of phenanthrene rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of phenalene rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +fluorene rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +carbazole rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +xanthene rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of acridine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +norpinane rings count | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of 7h-purine rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +number of steroid-ring-system rings | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain cyclopropane rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain spiropentane rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain cyclobutane rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain cyclopentane rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is furan ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is thiophene ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is pyrrole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 2h-pyrrole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 3h-pyrrole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain pyrazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 2h-imidazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,2,3-triazole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,2,4-triazole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,2-dithiole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,3-dithiole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 3h-1,2-oxathiole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain isoxazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is oxazole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain thiazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain isothiazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,2,5-oxadiazole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,3,4-oxadiazole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,2,4-dioxazole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,3,2-dioxazole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,3,4-dioxazole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,3-oxathiole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is benzene ring present | 1.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain cyclohexane rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 2h-pyran ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 4h-pyran ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 2h-pyran-2-one ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 4h-pyran-4-one ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,2-dioxin rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,3-dioxin rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain pyridine rin | 1.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain pyridazine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain pyrimidine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is pyrazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is piperazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,3,5-triazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,2,4-triazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,2,3-triazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 6h-1,2-oxazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,4-oxazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 4h-1,4-oxazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,2,4-oxadiazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,3,5-oxadiazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain morpholine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain azepine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain oxepin rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain thiepin rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 4h-1,2-diazepine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is indene ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 2h-indene ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is benzofuran ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is isobenzofuran ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain benzo-b-thiophene rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is benzo-c-thiophene ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain indole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 3h-indole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1h-indole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is pyrano-3,4-b--pyrrole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain indazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is benzisoxazole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is benzoxazole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is naphthalene ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain octahydronaphthalene rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 2h-1-benzopyran rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 3h-2-benzopyran-1-one ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain quinoline rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is isoquinoline ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain cinnoline rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is quinazoline ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1,8-napthyhridine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,7-napththyridine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,5-napththridine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 1,6-napthyridine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 2h-1,3-benzoxazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 1h-2,3-benzoxazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 4h-3,1-benzoxazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 2h-1,2-benzoxazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 4h-1,3-benzoxazine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is anthracene ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is phenanthrene ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain phenalene rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain fluorene rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is carbazole ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is xanthene ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain acridine rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is norpinane ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +is 7h-purine ring present | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +does the molecule contain steroid-ring-system rin | 0.0000 | NC1Cn2c(nc3ncccc32)CC1c1cc(F)c(F)cc1F +total number of single bonds | 23.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +total number of double bonds | 1.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +triple bonds count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +total number of quadruple bonds | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +total number of quintuple bonds | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +total number of hextuple bonds | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +total number of one and a half bonds | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +two and a half bonds count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +three and a half bonds count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +four and a half bonds count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +total number of five and a half bonds | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +total number of aromatic bonds | 11.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of ionic bonds | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of hydrogen bonds | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +three-center bonds count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of dative one-electron bonds | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +total number of dative two-electron bonds | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of zero-order bonds | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of bonds | 35.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of rotable bonds | 5.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +total number of valence electrons | 110.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +mass of a molecule | 0.0880 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +carbon atoms ratio | 0.3939 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +hydrogen atoms ratio | 0.3636 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +ratio of nitrogen atoms | 0.1212 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +percent of oxygen atoms | 0.0303 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +total number of carbon atoms | 13.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +hydrogen atoms count | 12.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of nitrogen atoms | 4.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of oxygen atoms | 1.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +atoms count | 33.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of hydrogen bond acceptors | 6.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +hydrogen bond donors count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1st principal moments ratio | 0.0035 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +2nd principal moments ratio | 0.0056 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +third principal moments ratio | 0.0060 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +asphericity of a molecule | 0.6264 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +eccentricity of a molecule | 0.9908 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +first normalized principal moments ratio | 0.1356 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +2nd normalized principal moments ratio | 0.9231 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +RMS distance of the molecule's atoms from its center of mass | 4.0379 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +spherocity index | 0.1688 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of unique environments for carbon | 11.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of unique environments for hydrogen | 6.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of unique environments for nitrogen | 4.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +unique canonical oxygen rankings | 1.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +unique canonical phosphorus rankings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of unique environments for sulfur | 1.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +unique canonical fluorine rankings | 1.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +unique canonical chlorine rankings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of unique environments for bromine | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of unique environments for iodine | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of CHO2 groups | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of CO groups | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +ether group count | 1.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +alkanol group count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +thiol group count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of halogen groups | 2.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of amine groups | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of amide groups | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of ketone groups | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is carboxyl group present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is carbonyl group present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is ether group present | 1.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain alkanol group | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is thiol group present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is halogen group present | 1.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is amine group present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is amide group present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain ketone group | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +cyclopropane rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +spiropentane rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of cyclobutane rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of cyclopentane rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +furan rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +thiophene rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +pyrrole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 2h-pyrrole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 3h-pyrrole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +pyrazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +2h-imidazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,2,3-triazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,2,4-triazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,2-dithiole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,3-dithiole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +3h-1,2-oxathiole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of isoxazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +oxazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +thiazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of isothiazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,2,3-oxadiazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,2,4-oxadiazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,2,4-dioxazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,3,4-dioxazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,3-oxathiole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of benzene rings | 1.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of cyclohexane rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +2h-pyran rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 4h-pyran rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 2h-pyran-2-one rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +4h-pyran-4-one rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,2-dioxin rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,3-dioxin rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +pyridine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of pyridazine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +pyrimidine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of pyrazine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of piperazine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,3,5-triazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,2,4-triazine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,2,3-triazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +4h-1,2-oxazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +2h-1,3-oxazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +6h-1,3-oxazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +6h-1,2-oxazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,4-oxazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +2h-1,2-oxazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,2,5-oxathiazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,2,6-oxathiazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +morpholine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of azepine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of oxepin rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +thiepin rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +4h-1,2-diazepine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of indene rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 2h-indene rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of benzofuran rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +isobenzofuran rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of benzo-b-thiophene rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +benzo-c-thiophene rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +indole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +3h-indole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1h-indole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of indazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +benzisoxazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of benzoxazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +2,1-benzisoxazole rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +naphthalene rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +octahydronaphthalene rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +2h-1-benzopyran rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +4h-1-benzopyran-4-one rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of quinoline rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of isoquinoline rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of cinnoline rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of quinazoline rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,8-napthyhridine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,7-napththyridine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1,5-napththridine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +1,6-napthyridine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of 2h-1,2-benzoxazine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +4h-1,3-benzoxazine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of anthracene rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of phenanthrene rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +phenalene rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +fluorene rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of carbazole rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of xanthene rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of acridine rings | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +norpinane rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +7h-purine rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +steroid-ring-system rings count | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain cyclopropane rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain spiropentane rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is cyclobutane ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain cyclopentane rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain furan rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain thiophene rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is pyrrole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 2h-pyrrole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 3h-pyrrole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is pyrazole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 2h-imidazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,2,4-triazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,2-dithiole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain isoxazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain oxazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is thiazole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain isothiazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,2,5-oxadiazole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,3,4-oxadiazole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,2,3,4-oxatriazole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,3-oxathiole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain benzene rin | 1.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain cyclohexane rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 2h-pyran rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 4h-pyran rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 2h-pyran-2-one ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 4h-pyran-4-one ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,3-dioxin rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is pyridine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is pyridazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is pyrimidine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is pyrazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is piperazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,3,5-triazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,2,3-triazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,4-oxazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 2h-1,2-oxazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,3,5-oxadiazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is morpholine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is azepine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is oxepin ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain thiepin rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is indene ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 2h-indene rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is benzofuran ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is benzo-b-thiophene ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is benzo-c-thiophene ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is indole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 3h-indole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1h-indole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain indazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is benzisoxazole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain benzoxazole rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain naphthalene rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is quinoline ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain isoquinoline rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is cinnoline ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain quinazoline rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,8-napthyhridine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1,5-napththridine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is anthracene ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is phenanthrene ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain phenalene rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain fluorene rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is carbazole ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain xanthene rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain acridine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain norpinane rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +does the molecule contain 7h-purine rin | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +is steroid-ring-system ring present | 0.0000 | Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2 +number of single bonds | 27.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of double bonds | 6.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +total number of triple bonds | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +quadruple bonds count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of quintuple bonds | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of hextuple bonds | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +one and a half bonds count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +total number of two and a half bonds | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of three and a half bonds | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +four and a half bonds count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of five and a half bonds | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of aromatic bonds | 6.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +total number of ionic bonds | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of hydrogen bonds | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +three-center bonds count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of dative one-electron bonds | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +dative two-electron bonds count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +total number of zero-order bonds | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of bonds | 39.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +rotable bonds count | 3.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +valence electrons count | 116.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +molecular mass | 0.0930 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +carbon atoms ratio | 0.4595 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +hydrogen atoms ratio | 0.3784 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +percent of nitrogen atoms | 0.0811 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +ratio of oxygen atoms | 0.0541 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +total number of carbon atoms | 17.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +hydrogen atoms count | 14.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +nitrogen atoms count | 3.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +oxygen atoms count | 2.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +atoms count | 37.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +total number of hydrogen bond acceptors | 4.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +total number of hydrogen bond donors | 3.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1st principal moments ratio | 0.0033 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +2nd principal moments ratio | 0.0081 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +2nd principal moments ratio (PMI) | 0.0087 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +asphericity of a molecule | 0.7586 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +eccentricity | 0.9961 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +first NPR | 0.0882 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +second normalized principal moments ratio | 0.9252 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +RMS distance of the molecule's atoms from its center of mass | 4.6533 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +spherocity index of a molecule | 0.0318 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of unique environments for carbon | 17.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +unique canonical hydrogen rankings | 12.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of unique environments for nitrogen | 3.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of unique environments for oxygen | 2.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +unique canonical phosphorus rankings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of unique environments for sulfur | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +unique canonical fluorine rankings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +unique canonical chlorine rankings | 1.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of unique environments for bromine | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of unique environments for iodine | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of CHO2 groups | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of CO groups | 2.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +ether group count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +alkanol group count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of HSR groups | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +halogen group count | 1.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +amine group count | 2.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +amide group count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +ketone group count | 1.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain carboxyl group | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is carbonyl group present | 1.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain ether group | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain alkanol group | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain thiol group | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is halogen group present | 1.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain amine group | 1.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain amide group | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is ketone group present | 1.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of cyclopropane rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +spiropentane rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +cyclobutane rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +cyclopentane rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of furan rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of thiophene rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +pyrrole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +2h-pyrrole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 3h-pyrrole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +pyrazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 2h-imidazole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,2,3-triazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,2,4-triazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,2-dithiole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,3-dithiole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of isoxazole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of oxazole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +thiazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +isothiazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,2,4-oxadiazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,2,3,5-oxatriazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,2,4-dioxazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,3,4-dioxazole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,3-oxathiole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of benzene rings | 1.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +cyclohexane rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +2h-pyran rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +4h-pyran rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 2h-pyran-2-one rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +4h-pyran-4-one rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,2-dioxin rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,3-dioxin rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +pyridine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of pyridazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of pyrimidine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of pyrazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of piperazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,3,5-triazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,2,4-triazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,2,3-triazine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 4h-1,2-oxazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 6h-1,3-oxazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,4-oxazine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 2h-1,2-oxazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,2,5-oxathiazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,2,6-oxathiazine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,2,4-oxadiazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,3,5-oxadiazine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of morpholine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of azepine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of oxepin rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of thiepin rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +4h-1,2-diazepine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of indene rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 2h-indene rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of benzofuran rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +isobenzofuran rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of benzo-b-thiophene rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +benzo-c-thiophene rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +indole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 3h-indole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1h-indole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of indazole rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +benzisoxazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +benzoxazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +2,1-benzisoxazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +naphthalene rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of octahydronaphthalene rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 2h-1-benzopyran rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +quinoline rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +isoquinoline rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of cinnoline rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of quinazoline rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,8-napthyhridine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,7-napththyridine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 1,5-napththridine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1,6-napthyridine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +2h-1,4-benzoxazine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +anthracene rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +phenanthrene rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +phenalene rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +fluorene rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +carbazole rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +xanthene rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of acridine rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +number of norpinane rings | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +7h-purine rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +steroid-ring-system rings count | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is cyclopropane ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is spiropentane ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is cyclobutane ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is cyclopentane ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain furan rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain thiophene rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain pyrrole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 2h-pyrrole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 3h-pyrrole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain pyrazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 2h-imidazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,2,3-triazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,2,4-triazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 3h-1,2-oxathiole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain isoxazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain oxazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is thiazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is isothiazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,2,4-dioxazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain benzene rin | 1.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 2h-pyran rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 4h-pyran ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 2h-pyran-2-one ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,2-dioxin rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,3-dioxin ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain pyridine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is pyridazine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain pyrimidine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is pyrazine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain piperazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,3,5-triazine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,2,4-triazine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 6h-1,2-oxazine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is morpholine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain azepine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is oxepin ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain thiepin rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain indene rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 2h-indene ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is benzofuran ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is benzo-b-thiophene ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain benzo-c-thiophene rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is indole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 3h-indole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain indazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain benzisoxazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is benzoxazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain naphthalene rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is octahydronaphthalene ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 2h-1-benzopyran ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is quinoline ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is isoquinoline ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain cinnoline rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain quinazoline rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,8-napthyhridine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,7-napththyridine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 1,5-napththridine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1,6-napthyridine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 2h-1,4-benzoxazine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is anthracene ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain phenalene rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +is fluorene ring present | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain carbazole rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain xanthene rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain acridine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain norpinane rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1 +single bonds count | 29.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of double bonds | 2.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of triple bonds | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of quadruple bonds | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +quintuple bonds count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of hextuple bonds | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of one and a half bonds | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of two and a half bonds | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of three and a half bonds | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of four and a half bonds | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of five and a half bonds | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +aromatic bonds count | 16.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +ionic bonds count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +hydrogen bonds count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of three-center bonds | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +dative one-electron bonds count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +dative two-electron bonds count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +total number of zero-order bonds | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +total number of bonds | 47.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +total number of rotable bonds | 4.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +valence electrons count | 134.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +molecular mass | 0.1007 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +carbon atoms ratio | 0.3864 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +percent of hydrogen atoms | 0.4091 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +ratio of nitrogen atoms | 0.1364 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +ratio of oxygen atoms | 0.0682 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +total number of carbon atoms | 17.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of hydrogen atoms | 18.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +total number of nitrogen atoms | 6.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of oxygen atoms | 3.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +atoms count | 44.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +hydrogen bond acceptors count | 8.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +hydrogen bond donors count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +first principal moments ratio | 0.0038 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +second PMI | 0.0090 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +third principal moments ratio | 0.0093 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +the geometric deviation of a TRISO particle from a perfect sphere | 0.7337 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +eccentricity | 0.9956 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +first NPR | 0.0936 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +2nd normalized principal moments ratio | 0.9558 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +RMS distance of the molecule's atoms from its center of mass | 4.6823 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +spherocity index | 0.1088 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +unique canonical carbon rankings | 13.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +unique canonical hydrogen rankings | 7.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of unique environments for nitrogen | 6.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of unique environments for oxygen | 3.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +unique canonical phosphorus rankings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +unique canonical sulfur rankings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of unique environments for fluorine | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of unique environments for chlorine | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +unique canonical bromine rankings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of unique environments for iodine | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of carboxyl groups | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of CO groups | 1.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of ether groups | 1.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +alkanol group count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of thiol groups | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +halogen group count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +amine group count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +amide group count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of ketone groups | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is carboxyl group present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain carbonyl group | 1.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain ether group | 1.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain alkanol group | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is thiol group present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is halogen group present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is amine group present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is amide group present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain ketone group | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +cyclopropane rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of spiropentane rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +cyclobutane rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of cyclopentane rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +furan rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of thiophene rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of pyrrole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +2h-pyrrole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 3h-pyrrole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +pyrazole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 2h-imidazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,2,3-triazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,2,4-triazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1,2-dithiole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,3-dithiole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +3h-1,2-oxathiole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of isoxazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +oxazole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +thiazole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of isothiazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,2,4-oxadiazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,3,4-oxadiazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,2,4-dioxazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,3,2-dioxazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1,3,4-dioxazole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +5h-1,2,5-oxathiazole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1,3-oxathiole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +benzene rings count | 1.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +cyclohexane rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 2h-pyran rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +4h-pyran rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +2h-pyran-2-one rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 4h-pyran-4-one rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,2-dioxin rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,3-dioxin rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of pyridine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of pyridazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of pyrimidine rings | 1.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +pyrazine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +piperazine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,3,5-triazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,2,4-triazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1,2,3-triazine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +4h-1,2-oxazine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 2h-1,3-oxazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +6h-1,3-oxazine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 6h-1,2-oxazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1,4-oxazine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 2h-1,2-oxazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 4h-1,4-oxazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1,2,5-oxathiazine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,2,6-oxathiazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1,2,4-oxadiazine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +morpholine rings count | 1.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +azepine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +oxepin rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of thiepin rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 4h-1,2-diazepine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +indene rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 2h-indene rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of benzofuran rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of isobenzofuran rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +benzo-b-thiophene rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +benzo-c-thiophene rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of indole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 3h-indole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1h-indole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +indazole rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of benzisoxazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of benzoxazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 2,1-benzisoxazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +naphthalene rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of octahydronaphthalene rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 2h-1-benzopyran rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of quinoline rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +isoquinoline rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of cinnoline rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +quinazoline rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1,7-napththyridine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 1,5-napththridine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1,6-napthyridine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 2h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 2h-1,4-benzoxazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +1h-2,3-benzoxazine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +4h-3,1-benzoxazine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +2h-1,2-benzoxazine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of 4h-1,3-benzoxazine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of anthracene rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +phenanthrene rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of phenalene rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +fluorene rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of carbazole rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +xanthene rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of acridine rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of norpinane rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +7h-purine rings count | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +number of steroid-ring-system rings | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is cyclopropane ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is spiropentane ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain cyclobutane rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is cyclopentane ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is furan ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain thiophene rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain pyrrole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 2h-pyrrole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 3h-pyrrole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is pyrazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 2h-imidazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,2,3-triazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,2,4-triazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,2-dithiole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,3-dithiole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is isoxazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain oxazole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is thiazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is isothiazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,3,2-dioxazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain benzene rin | 1.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain cyclohexane rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 2h-pyran ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 4h-pyran ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 4h-pyran-4-one ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,2-dioxin ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,3-dioxin ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain pyridine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is pyridazine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is pyrimidine ring present | 1.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain pyrazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is piperazine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,3,5-triazine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 2h-1,3-oxazine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 2h-1,2-oxazine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 4h-1,4-oxazine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,2,4-oxadiazine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is morpholine ring present | 1.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is azepine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain oxepin rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain thiepin rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 4h-1,2-diazepine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain indene rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is benzofuran ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain isobenzofuran rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is benzo-c-thiophene ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain indole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 3h-indole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1h-indole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is indazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain benzisoxazole rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is benzoxazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 2,1-benzisoxazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is naphthalene ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is octahydronaphthalene ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 2h-1-benzopyran-2-one ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 3h-2-benzopyran-1-one ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain quinoline rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain isoquinoline rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is cinnoline ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is quinazoline ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,8-napthyhridine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 1,6-napthyridine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 2h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is 4h-3,1-benzoxazine ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is anthracene ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain phenanthrene rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain phenalene rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain fluorene rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is carbazole ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is xanthene ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain acridine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +is norpinane ring present | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain 7h-purine rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1 +single bonds count | 14.0000 | COCC(N)C#CC#N +number of double bonds | 0.0000 | COCC(N)C#CC#N +total number of triple bonds | 2.0000 | COCC(N)C#CC#N +number of quadruple bonds | 0.0000 | COCC(N)C#CC#N +number of quintuple bonds | 0.0000 | COCC(N)C#CC#N +number of hextuple bonds | 0.0000 | COCC(N)C#CC#N +number of one and a half bonds | 0.0000 | COCC(N)C#CC#N +number of two and a half bonds | 0.0000 | COCC(N)C#CC#N +total number of three and a half bonds | 0.0000 | COCC(N)C#CC#N +four and a half bonds count | 0.0000 | COCC(N)C#CC#N +number of five and a half bonds | 0.0000 | COCC(N)C#CC#N +total number of aromatic bonds | 0.0000 | COCC(N)C#CC#N +ionic bonds count | 0.0000 | COCC(N)C#CC#N +number of hydrogen bonds | 0.0000 | COCC(N)C#CC#N +total number of three-center bonds | 0.0000 | COCC(N)C#CC#N +dative one-electron bonds count | 0.0000 | COCC(N)C#CC#N +total number of dative two-electron bonds | 0.0000 | COCC(N)C#CC#N +zero-order bonds count | 0.0000 | COCC(N)C#CC#N +total number of bonds | 16.0000 | COCC(N)C#CC#N +total number of rotable bonds | 4.0000 | COCC(N)C#CC#N +number of valence electrons | 48.0000 | COCC(N)C#CC#N +molecular mass | 0.0342 | COCC(N)C#CC#N +carbon atoms ratio | 0.3529 | COCC(N)C#CC#N +ratio of hydrogen atoms | 0.4706 | COCC(N)C#CC#N +percent of nitrogen atoms | 0.1176 | COCC(N)C#CC#N +ratio of oxygen atoms | 0.0588 | COCC(N)C#CC#N +number of carbon atoms | 6.0000 | COCC(N)C#CC#N +number of hydrogen atoms | 8.0000 | COCC(N)C#CC#N +number of nitrogen atoms | 2.0000 | COCC(N)C#CC#N +total number of oxygen atoms | 1.0000 | COCC(N)C#CC#N +number of atoms | 17.0000 | COCC(N)C#CC#N +number of hydrogen bond acceptors | 3.0000 | COCC(N)C#CC#N +hydrogen bond donors count | 1.0000 | COCC(N)C#CC#N +first PMI | 0.0011 | COCC(N)C#CC#N +second principal moments ratio (PMI) | 0.0009 | COCC(N)C#CC#N +third principal moments ratio | 0.0010 | COCC(N)C#CC#N +the geometric deviation of a TRISO particle from a perfect sphere | 0.6716 | COCC(N)C#CC#N +eccentricity | 0.9703 | COCC(N)C#CC#N +first normalized principal moments ratio | 0.2419 | COCC(N)C#CC#N +second normalized principal moments ratio | 0.8257 | COCC(N)C#CC#N +RMS distance of the molecule's atoms from its center of mass | 2.6400 | COCC(N)C#CC#N +spherocity index | 0.2098 | COCC(N)C#CC#N +unique canonical carbon rankings | 6.0000 | COCC(N)C#CC#N +unique canonical hydrogen rankings | 4.0000 | COCC(N)C#CC#N +unique canonical nitrogen rankings | 2.0000 | COCC(N)C#CC#N +unique canonical oxygen rankings | 1.0000 | COCC(N)C#CC#N +unique canonical phosphorus rankings | 0.0000 | COCC(N)C#CC#N +unique canonical sulfur rankings | 0.0000 | COCC(N)C#CC#N +number of unique environments for fluorine | 0.0000 | COCC(N)C#CC#N +unique canonical chlorine rankings | 0.0000 | COCC(N)C#CC#N +number of unique environments for bromine | 0.0000 | COCC(N)C#CC#N +unique canonical iodine rankings | 0.0000 | COCC(N)C#CC#N +number of CHO2 groups | 0.0000 | COCC(N)C#CC#N +number of CO groups | 0.0000 | COCC(N)C#CC#N +number of ether groups | 1.0000 | COCC(N)C#CC#N +number of alkanol groups | 0.0000 | COCC(N)C#CC#N +thiol group count | 0.0000 | COCC(N)C#CC#N +halogen group count | 0.0000 | COCC(N)C#CC#N +amine group count | 1.0000 | COCC(N)C#CC#N +amide group count | 1.0000 | COCC(N)C#CC#N +ketone group count | 0.0000 | COCC(N)C#CC#N +is carboxyl group present | 0.0000 | COCC(N)C#CC#N +does the molecule contain carbonyl group | 0.0000 | COCC(N)C#CC#N +is ether group present | 1.0000 | COCC(N)C#CC#N +does the molecule contain alkanol group | 0.0000 | COCC(N)C#CC#N +is thiol group present | 0.0000 | COCC(N)C#CC#N +does the molecule contain halogen group | 0.0000 | COCC(N)C#CC#N +is amine group present | 1.0000 | COCC(N)C#CC#N +is amide group present | 1.0000 | COCC(N)C#CC#N +is ketone group present | 0.0000 | COCC(N)C#CC#N +cyclopropane rings count | 0.0000 | COCC(N)C#CC#N +number of spiropentane rings | 0.0000 | COCC(N)C#CC#N +cyclobutane rings count | 0.0000 | COCC(N)C#CC#N +cyclopentane rings count | 0.0000 | COCC(N)C#CC#N +number of furan rings | 0.0000 | COCC(N)C#CC#N +thiophene rings count | 0.0000 | COCC(N)C#CC#N +number of pyrrole rings | 0.0000 | COCC(N)C#CC#N +number of 2h-pyrrole rings | 0.0000 | COCC(N)C#CC#N +number of 3h-pyrrole rings | 0.0000 | COCC(N)C#CC#N +pyrazole rings count | 0.0000 | COCC(N)C#CC#N +number of 2h-imidazole rings | 0.0000 | COCC(N)C#CC#N +number of 1,2,3-triazole rings | 0.0000 | COCC(N)C#CC#N +number of 1,2,4-triazole rings | 0.0000 | COCC(N)C#CC#N +number of 1,2-dithiole rings | 0.0000 | COCC(N)C#CC#N +number of 1,3-dithiole rings | 0.0000 | COCC(N)C#CC#N +3h-1,2-oxathiole rings count | 0.0000 | COCC(N)C#CC#N +isoxazole rings count | 0.0000 | COCC(N)C#CC#N +number of oxazole rings | 0.0000 | COCC(N)C#CC#N +thiazole rings count | 0.0000 | COCC(N)C#CC#N +isothiazole rings count | 0.0000 | COCC(N)C#CC#N +1,2,3-oxadiazole rings count | 0.0000 | COCC(N)C#CC#N +1,2,4-oxadiazole rings count | 0.0000 | COCC(N)C#CC#N +number of 1,2,5-oxadiazole rings | 0.0000 | COCC(N)C#CC#N +1,3,4-oxadiazole rings count | 0.0000 | COCC(N)C#CC#N +1,2,3,4-oxatriazole rings count | 0.0000 | COCC(N)C#CC#N +1,2,3,5-oxatriazole rings count | 0.0000 | COCC(N)C#CC#N +3h-1,2,3-dioxazole rings count | 0.0000 | COCC(N)C#CC#N +1,2,4-dioxazole rings count | 0.0000 | COCC(N)C#CC#N +number of 1,3,2-dioxazole rings | 0.0000 | COCC(N)C#CC#N +1,3,4-dioxazole rings count | 0.0000 | COCC(N)C#CC#N +5h-1,2,5-oxathiazole rings count | 0.0000 | COCC(N)C#CC#N +1,3-oxathiole rings count | 0.0000 | COCC(N)C#CC#N +number of benzene rings | 0.0000 | COCC(N)C#CC#N +number of cyclohexane rings | 0.0000 | COCC(N)C#CC#N +number of 2h-pyran rings | 0.0000 | COCC(N)C#CC#N +number of 4h-pyran rings | 0.0000 | COCC(N)C#CC#N +number of 2h-pyran-2-one rings | 0.0000 | COCC(N)C#CC#N +4h-pyran-4-one rings count | 0.0000 | COCC(N)C#CC#N +number of 1,2-dioxin rings | 0.0000 | COCC(N)C#CC#N +1,3-dioxin rings count | 0.0000 | COCC(N)C#CC#N +number of pyridine rings | 0.0000 | COCC(N)C#CC#N +pyridazine rings count | 0.0000 | COCC(N)C#CC#N +pyrimidine rings count | 0.0000 | COCC(N)C#CC#N +number of pyrazine rings | 0.0000 | COCC(N)C#CC#N +piperazine rings count | 0.0000 | COCC(N)C#CC#N +number of 1,3,5-triazine rings | 0.0000 | COCC(N)C#CC#N +1,2,4-triazine rings count | 0.0000 | COCC(N)C#CC#N +number of 1,2,3-triazine rings | 0.0000 | COCC(N)C#CC#N +number of 4h-1,2-oxazine rings | 0.0000 | COCC(N)C#CC#N +2h-1,3-oxazine rings count | 0.0000 | COCC(N)C#CC#N +6h-1,3-oxazine rings count | 0.0000 | COCC(N)C#CC#N +number of 6h-1,2-oxazine rings | 0.0000 | COCC(N)C#CC#N +1,4-oxazine rings count | 0.0000 | COCC(N)C#CC#N +number of 2h-1,2-oxazine rings | 0.0000 | COCC(N)C#CC#N +number of 4h-1,4-oxazine rings | 0.0000 | COCC(N)C#CC#N +number of 1,2,5-oxathiazine rings | 0.0000 | COCC(N)C#CC#N +1,2,6-oxathiazine rings count | 0.0000 | COCC(N)C#CC#N +number of 1,2,4-oxadiazine rings | 0.0000 | COCC(N)C#CC#N +1,3,5-oxadiazine rings count | 0.0000 | COCC(N)C#CC#N +morpholine rings count | 0.0000 | COCC(N)C#CC#N +azepine rings count | 0.0000 | COCC(N)C#CC#N +oxepin rings count | 0.0000 | COCC(N)C#CC#N +thiepin rings count | 0.0000 | COCC(N)C#CC#N +number of 4h-1,2-diazepine rings | 0.0000 | COCC(N)C#CC#N +number of indene rings | 0.0000 | COCC(N)C#CC#N +2h-indene rings count | 0.0000 | COCC(N)C#CC#N +number of benzofuran rings | 0.0000 | COCC(N)C#CC#N +number of isobenzofuran rings | 0.0000 | COCC(N)C#CC#N +benzo-b-thiophene rings count | 0.0000 | COCC(N)C#CC#N +number of benzo-c-thiophene rings | 0.0000 | COCC(N)C#CC#N +indole rings count | 0.0000 | COCC(N)C#CC#N +3h-indole rings count | 0.0000 | COCC(N)C#CC#N +1h-indole rings count | 0.0000 | COCC(N)C#CC#N +number of cyclopenta-b-pyridine rings | 0.0000 | COCC(N)C#CC#N +pyrano-3,4-b--pyrrole rings count | 0.0000 | COCC(N)C#CC#N +number of indazole rings | 0.0000 | COCC(N)C#CC#N +number of benzisoxazole rings | 0.0000 | COCC(N)C#CC#N +benzoxazole rings count | 0.0000 | COCC(N)C#CC#N +2,1-benzisoxazole rings count | 0.0000 | COCC(N)C#CC#N +number of naphthalene rings | 0.0000 | COCC(N)C#CC#N +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COCC(N)C#CC#N +octahydronaphthalene rings count | 0.0000 | COCC(N)C#CC#N +2h-1-benzopyran rings count | 0.0000 | COCC(N)C#CC#N +2h-1-benzopyran-2-one rings count | 0.0000 | COCC(N)C#CC#N +number of 4h-1-benzopyran-4-one rings | 0.0000 | COCC(N)C#CC#N +number of 1h-2-benzopyran-1-one rings | 0.0000 | COCC(N)C#CC#N +3h-2-benzopyran-1-one rings count | 0.0000 | COCC(N)C#CC#N +quinoline rings count | 0.0000 | COCC(N)C#CC#N +number of isoquinoline rings | 0.0000 | COCC(N)C#CC#N +cinnoline rings count | 0.0000 | COCC(N)C#CC#N +number of quinazoline rings | 0.0000 | COCC(N)C#CC#N +1,8-napthyhridine rings count | 0.0000 | COCC(N)C#CC#N +number of 1,7-napththyridine rings | 0.0000 | COCC(N)C#CC#N +1,5-napththridine rings count | 0.0000 | COCC(N)C#CC#N +number of 1,6-napthyridine rings | 0.0000 | COCC(N)C#CC#N +number of 2h-1,3-benzoxazine rings | 0.0000 | COCC(N)C#CC#N +number of 2h-1,4-benzoxazine rings | 0.0000 | COCC(N)C#CC#N +1h-2,3-benzoxazine rings count | 0.0000 | COCC(N)C#CC#N +4h-3,1-benzoxazine rings count | 0.0000 | COCC(N)C#CC#N +number of 2h-1,2-benzoxazine rings | 0.0000 | COCC(N)C#CC#N +number of 4h-1,3-benzoxazine rings | 0.0000 | COCC(N)C#CC#N +number of anthracene rings | 0.0000 | COCC(N)C#CC#N +phenanthrene rings count | 0.0000 | COCC(N)C#CC#N +number of phenalene rings | 0.0000 | COCC(N)C#CC#N +fluorene rings count | 0.0000 | COCC(N)C#CC#N +carbazole rings count | 0.0000 | COCC(N)C#CC#N +number of xanthene rings | 0.0000 | COCC(N)C#CC#N +acridine rings count | 0.0000 | COCC(N)C#CC#N +number of norpinane rings | 0.0000 | COCC(N)C#CC#N +7h-purine rings count | 0.0000 | COCC(N)C#CC#N +number of steroid-ring-system rings | 0.0000 | COCC(N)C#CC#N +does the molecule contain cyclopropane rin | 0.0000 | COCC(N)C#CC#N +is spiropentane ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain cyclobutane rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain cyclopentane rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain furan rin | 0.0000 | COCC(N)C#CC#N +is thiophene ring present | 0.0000 | COCC(N)C#CC#N +is pyrrole ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 2h-pyrrole rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 3h-pyrrole rin | 0.0000 | COCC(N)C#CC#N +is pyrazole ring present | 0.0000 | COCC(N)C#CC#N +is 2h-imidazole ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,2,3-triazole rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,2,4-triazole rin | 0.0000 | COCC(N)C#CC#N +is 1,2-dithiole ring present | 0.0000 | COCC(N)C#CC#N +is 1,3-dithiole ring present | 0.0000 | COCC(N)C#CC#N +is 3h-1,2-oxathiole ring present | 0.0000 | COCC(N)C#CC#N +is isoxazole ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain oxazole rin | 0.0000 | COCC(N)C#CC#N +is thiazole ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain isothiazole rin | 0.0000 | COCC(N)C#CC#N +is 1,2,3-oxadiazole ring present | 0.0000 | COCC(N)C#CC#N +is 1,2,4-oxadiazole ring present | 0.0000 | COCC(N)C#CC#N +is 1,2,5-oxadiazole ring present | 0.0000 | COCC(N)C#CC#N +is 1,3,4-oxadiazole ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COCC(N)C#CC#N +is 3h-1,2,3-dioxazole ring present | 0.0000 | COCC(N)C#CC#N +is 1,2,4-dioxazole ring present | 0.0000 | COCC(N)C#CC#N +is 1,3,2-dioxazole ring present | 0.0000 | COCC(N)C#CC#N +is 1,3,4-dioxazole ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | COCC(N)C#CC#N +is 1,3-oxathiole ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain benzene rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain cyclohexane rin | 0.0000 | COCC(N)C#CC#N +is 2h-pyran ring present | 0.0000 | COCC(N)C#CC#N +is 4h-pyran ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,2-dioxin rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,3-dioxin rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain pyridine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain pyridazine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain pyrimidine rin | 0.0000 | COCC(N)C#CC#N +is pyrazine ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain piperazine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,3,5-triazine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,2,4-triazine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,2,3-triazine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COCC(N)C#CC#N +is 6h-1,3-oxazine ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COCC(N)C#CC#N +is 1,4-oxazine ring present | 0.0000 | COCC(N)C#CC#N +is 2h-1,2-oxazine ring present | 0.0000 | COCC(N)C#CC#N +is 4h-1,4-oxazine ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COCC(N)C#CC#N +is 1,2,6-oxathiazine ring present | 0.0000 | COCC(N)C#CC#N +is 1,2,4-oxadiazine ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain morpholine rin | 0.0000 | COCC(N)C#CC#N +is azepine ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain oxepin rin | 0.0000 | COCC(N)C#CC#N +is thiepin ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COCC(N)C#CC#N +is indene ring present | 0.0000 | COCC(N)C#CC#N +is 2h-indene ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain benzofuran rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain isobenzofuran rin | 0.0000 | COCC(N)C#CC#N +is benzo-b-thiophene ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain benzo-c-thiophene rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain indole rin | 0.0000 | COCC(N)C#CC#N +is 3h-indole ring present | 0.0000 | COCC(N)C#CC#N +is 1h-indole ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain indazole rin | 0.0000 | COCC(N)C#CC#N +is benzisoxazole ring present | 0.0000 | COCC(N)C#CC#N +is benzoxazole ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain naphthalene rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COCC(N)C#CC#N +is octahydronaphthalene ring present | 0.0000 | COCC(N)C#CC#N +is 2h-1-benzopyran ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain quinoline rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain isoquinoline rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain cinnoline rin | 0.0000 | COCC(N)C#CC#N +is quinazoline ring present | 0.0000 | COCC(N)C#CC#N +is 1,8-napthyhridine ring present | 0.0000 | COCC(N)C#CC#N +is 1,7-napththyridine ring present | 0.0000 | COCC(N)C#CC#N +is 1,5-napththridine ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1,6-napthyridine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COCC(N)C#CC#N +is 2h-1,4-benzoxazine ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COCC(N)C#CC#N +is 2h-1,2-benzoxazine ring present | 0.0000 | COCC(N)C#CC#N +is 4h-1,3-benzoxazine ring present | 0.0000 | COCC(N)C#CC#N +is anthracene ring present | 0.0000 | COCC(N)C#CC#N +is phenanthrene ring present | 0.0000 | COCC(N)C#CC#N +is phenalene ring present | 0.0000 | COCC(N)C#CC#N +is fluorene ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain carbazole rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain xanthene rin | 0.0000 | COCC(N)C#CC#N +is acridine ring present | 0.0000 | COCC(N)C#CC#N +does the molecule contain norpinane rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain 7h-purine rin | 0.0000 | COCC(N)C#CC#N +does the molecule contain steroid-ring-system rin | 0.0000 | COCC(N)C#CC#N +single bonds count | 14.0000 | N#CC12CC1NC(N)=N2 +double bonds count | 1.0000 | N#CC12CC1NC(N)=N2 +number of triple bonds | 1.0000 | N#CC12CC1NC(N)=N2 +quadruple bonds count | 0.0000 | N#CC12CC1NC(N)=N2 +number of quintuple bonds | 0.0000 | N#CC12CC1NC(N)=N2 +total number of hextuple bonds | 0.0000 | N#CC12CC1NC(N)=N2 +total number of one and a half bonds | 0.0000 | N#CC12CC1NC(N)=N2 +total number of two and a half bonds | 0.0000 | N#CC12CC1NC(N)=N2 +number of three and a half bonds | 0.0000 | N#CC12CC1NC(N)=N2 +four and a half bonds count | 0.0000 | N#CC12CC1NC(N)=N2 +number of five and a half bonds | 0.0000 | N#CC12CC1NC(N)=N2 +number of aromatic bonds | 0.0000 | N#CC12CC1NC(N)=N2 +total number of ionic bonds | 0.0000 | N#CC12CC1NC(N)=N2 +total number of hydrogen bonds | 0.0000 | N#CC12CC1NC(N)=N2 +three-center bonds count | 0.0000 | N#CC12CC1NC(N)=N2 +total number of dative one-electron bonds | 0.0000 | N#CC12CC1NC(N)=N2 +dative two-electron bonds count | 0.0000 | N#CC12CC1NC(N)=N2 +total number of zero-order bonds | 0.0000 | N#CC12CC1NC(N)=N2 +number of bonds | 16.0000 | N#CC12CC1NC(N)=N2 +total number of rotable bonds | 0.0000 | N#CC12CC1NC(N)=N2 +total number of valence electrons | 46.0000 | N#CC12CC1NC(N)=N2 +mass of a molecule | 0.0336 | N#CC12CC1NC(N)=N2 +carbon atoms ratio | 0.3333 | N#CC12CC1NC(N)=N2 +hydrogen atoms ratio | 0.4000 | N#CC12CC1NC(N)=N2 +nitrogen atoms ratio | 0.2667 | N#CC12CC1NC(N)=N2 +ratio of oxygen atoms | 0.0000 | N#CC12CC1NC(N)=N2 +carbon atoms count | 5.0000 | N#CC12CC1NC(N)=N2 +hydrogen atoms count | 6.0000 | N#CC12CC1NC(N)=N2 +nitrogen atoms count | 4.0000 | N#CC12CC1NC(N)=N2 +total number of oxygen atoms | 0.0000 | N#CC12CC1NC(N)=N2 +total number of atoms | 15.0000 | N#CC12CC1NC(N)=N2 +total number of hydrogen bond acceptors | 4.0000 | N#CC12CC1NC(N)=N2 +number of hydrogen bond donors | 2.0000 | N#CC12CC1NC(N)=N2 +1st principal moments ratio | 0.0008 | N#CC12CC1NC(N)=N2 +second PMI | 0.0005 | N#CC12CC1NC(N)=N2 +third principal moments ratio | 0.0006 | N#CC12CC1NC(N)=N2 +asphericity of a molecule | 0.3598 | N#CC12CC1NC(N)=N2 +eccentricity | 0.9535 | N#CC12CC1NC(N)=N2 +first normalized principal moments ratio | 0.3013 | N#CC12CC1NC(N)=N2 +second NPR | 0.8545 | N#CC12CC1NC(N)=N2 +root-mean-square distance of the atoms from its center of mass | 2.0325 | N#CC12CC1NC(N)=N2 +spherocity index of a molecule | 0.4049 | N#CC12CC1NC(N)=N2 +number of unique environments for carbon | 5.0000 | N#CC12CC1NC(N)=N2 +unique canonical hydrogen rankings | 4.0000 | N#CC12CC1NC(N)=N2 +number of unique environments for nitrogen | 4.0000 | N#CC12CC1NC(N)=N2 +number of unique environments for oxygen | 0.0000 | N#CC12CC1NC(N)=N2 +number of unique environments for phosphorus | 0.0000 | N#CC12CC1NC(N)=N2 +unique canonical sulfur rankings | 0.0000 | N#CC12CC1NC(N)=N2 +number of unique environments for fluorine | 0.0000 | N#CC12CC1NC(N)=N2 +unique canonical chlorine rankings | 0.0000 | N#CC12CC1NC(N)=N2 +unique canonical bromine rankings | 0.0000 | N#CC12CC1NC(N)=N2 +unique canonical iodine rankings | 0.0000 | N#CC12CC1NC(N)=N2 +carboxyl group count | 0.0000 | N#CC12CC1NC(N)=N2 +carbonyl group count | 0.0000 | N#CC12CC1NC(N)=N2 +ether group count | 0.0000 | N#CC12CC1NC(N)=N2 +number of alkanol groups | 0.0000 | N#CC12CC1NC(N)=N2 +number of HSR groups | 0.0000 | N#CC12CC1NC(N)=N2 +number of halogen groups | 0.0000 | N#CC12CC1NC(N)=N2 +amine group count | 2.0000 | N#CC12CC1NC(N)=N2 +amide group count | 1.0000 | N#CC12CC1NC(N)=N2 +ketone group count | 0.0000 | N#CC12CC1NC(N)=N2 +is carboxyl group present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain carbonyl group | 0.0000 | N#CC12CC1NC(N)=N2 +is ether group present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain alkanol group | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain thiol group | 0.0000 | N#CC12CC1NC(N)=N2 +is halogen group present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain amine group | 1.0000 | N#CC12CC1NC(N)=N2 +is amide group present | 1.0000 | N#CC12CC1NC(N)=N2 +is ketone group present | 0.0000 | N#CC12CC1NC(N)=N2 +number of cyclopropane rings | 1.0000 | N#CC12CC1NC(N)=N2 +number of spiropentane rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of cyclobutane rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of cyclopentane rings | 0.0000 | N#CC12CC1NC(N)=N2 +furan rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of thiophene rings | 0.0000 | N#CC12CC1NC(N)=N2 +pyrrole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +2h-pyrrole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +3h-pyrrole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +pyrazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 2h-imidazole rings | 0.0000 | N#CC12CC1NC(N)=N2 +1,2,3-triazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,2,4-triazole rings | 0.0000 | N#CC12CC1NC(N)=N2 +1,2-dithiole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +1,3-dithiole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 3h-1,2-oxathiole rings | 0.0000 | N#CC12CC1NC(N)=N2 +isoxazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +oxazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +thiazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of isothiazole rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,2,3-oxadiazole rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,2,4-oxadiazole rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,2,5-oxadiazole rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,3,4-oxadiazole rings | 0.0000 | N#CC12CC1NC(N)=N2 +1,2,3,4-oxatriazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +1,2,3,5-oxatriazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +3h-1,2,3-dioxazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,2,4-dioxazole rings | 0.0000 | N#CC12CC1NC(N)=N2 +1,3,2-dioxazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,3,4-dioxazole rings | 0.0000 | N#CC12CC1NC(N)=N2 +5h-1,2,5-oxathiazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,3-oxathiole rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of benzene rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of cyclohexane rings | 0.0000 | N#CC12CC1NC(N)=N2 +2h-pyran rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 4h-pyran rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 2h-pyran-2-one rings | 0.0000 | N#CC12CC1NC(N)=N2 +4h-pyran-4-one rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,2-dioxin rings | 0.0000 | N#CC12CC1NC(N)=N2 +1,3-dioxin rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of pyridine rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of pyridazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +pyrimidine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +pyrazine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +piperazine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,3,5-triazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,2,4-triazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +1,2,3-triazine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 4h-1,2-oxazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 2h-1,3-oxazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 6h-1,3-oxazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +6h-1,2-oxazine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,4-oxazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 2h-1,2-oxazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +4h-1,4-oxazine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +1,2,5-oxathiazine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,2,6-oxathiazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +1,2,4-oxadiazine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,3,5-oxadiazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of morpholine rings | 0.0000 | N#CC12CC1NC(N)=N2 +azepine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +oxepin rings count | 0.0000 | N#CC12CC1NC(N)=N2 +thiepin rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 4h-1,2-diazepine rings | 0.0000 | N#CC12CC1NC(N)=N2 +indene rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 2h-indene rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of benzofuran rings | 0.0000 | N#CC12CC1NC(N)=N2 +isobenzofuran rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of benzo-b-thiophene rings | 0.0000 | N#CC12CC1NC(N)=N2 +benzo-c-thiophene rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of indole rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 3h-indole rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1h-indole rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of cyclopenta-b-pyridine rings | 0.0000 | N#CC12CC1NC(N)=N2 +pyrano-3,4-b--pyrrole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of indazole rings | 0.0000 | N#CC12CC1NC(N)=N2 +benzisoxazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +benzoxazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +2,1-benzisoxazole rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of naphthalene rings | 0.0000 | N#CC12CC1NC(N)=N2 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of octahydronaphthalene rings | 0.0000 | N#CC12CC1NC(N)=N2 +2h-1-benzopyran rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 2h-1-benzopyran-2-one rings | 0.0000 | N#CC12CC1NC(N)=N2 +4h-1-benzopyran-4-one rings count | 0.0000 | N#CC12CC1NC(N)=N2 +1h-2-benzopyran-1-one rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 3h-2-benzopyran-1-one rings | 0.0000 | N#CC12CC1NC(N)=N2 +quinoline rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of isoquinoline rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of cinnoline rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of quinazoline rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,8-napthyhridine rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,7-napththyridine rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 1,5-napththridine rings | 0.0000 | N#CC12CC1NC(N)=N2 +1,6-napthyridine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +2h-1,3-benzoxazine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 2h-1,4-benzoxazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +1h-2,3-benzoxazine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 4h-3,1-benzoxazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +number of 2h-1,2-benzoxazine rings | 0.0000 | N#CC12CC1NC(N)=N2 +4h-1,3-benzoxazine rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of anthracene rings | 0.0000 | N#CC12CC1NC(N)=N2 +phenanthrene rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of phenalene rings | 0.0000 | N#CC12CC1NC(N)=N2 +fluorene rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of carbazole rings | 0.0000 | N#CC12CC1NC(N)=N2 +xanthene rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of acridine rings | 0.0000 | N#CC12CC1NC(N)=N2 +norpinane rings count | 0.0000 | N#CC12CC1NC(N)=N2 +number of 7h-purine rings | 0.0000 | N#CC12CC1NC(N)=N2 +steroid-ring-system rings count | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain cyclopropane rin | 1.0000 | N#CC12CC1NC(N)=N2 +is spiropentane ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain cyclobutane rin | 0.0000 | N#CC12CC1NC(N)=N2 +is cyclopentane ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is furan ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain thiophene rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain pyrrole rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 2h-pyrrole rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 3h-pyrrole rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain pyrazole rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 2h-imidazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,2,3-triazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 1,2,4-triazole rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,2-dithiole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 1,3-dithiole rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 3h-1,2-oxathiole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain isoxazole rin | 0.0000 | N#CC12CC1NC(N)=N2 +is oxazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is thiazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain isothiazole rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,2,3-oxadiazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,2,5-oxadiazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,3,4-oxadiazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,2,3,4-oxatriazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,2,3,5-oxatriazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 3h-1,2,3-dioxazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,2,4-dioxazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,3,4-dioxazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,3-oxathiole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is benzene ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is cyclohexane ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 2h-pyran ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 4h-pyran ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 2h-pyran-2-one ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 4h-pyran-4-one ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 1,2-dioxin rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,3-dioxin ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain pyridine rin | 0.0000 | N#CC12CC1NC(N)=N2 +is pyridazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is pyrimidine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is pyrazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain piperazine rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,3,5-triazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,2,4-triazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 1,2,3-triazine rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 6h-1,2-oxazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 1,4-oxazine rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,2,4-oxadiazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,3,5-oxadiazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is morpholine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain azepine rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain oxepin rin | 0.0000 | N#CC12CC1NC(N)=N2 +is thiepin ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain indene rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 2h-indene rin | 0.0000 | N#CC12CC1NC(N)=N2 +is benzofuran ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain isobenzofuran rin | 0.0000 | N#CC12CC1NC(N)=N2 +is benzo-b-thiophene ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is benzo-c-thiophene ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is indole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 3h-indole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 1h-indole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is cyclopenta-b-pyridine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain indazole rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain benzisoxazole rin | 0.0000 | N#CC12CC1NC(N)=N2 +is benzoxazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain naphthalene rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is octahydronaphthalene ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 2h-1-benzopyran-2-one ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1h-2-benzopyran-1-one ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | N#CC12CC1NC(N)=N2 +is quinoline ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain isoquinoline rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain cinnoline rin | 0.0000 | N#CC12CC1NC(N)=N2 +is quinazoline ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,7-napththyridine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 1,5-napththridine rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 1,6-napthyridine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 2h-1,3-benzoxazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 2h-1,4-benzoxazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 1h-2,3-benzoxazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | N#CC12CC1NC(N)=N2 +is 2h-1,2-benzoxazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is 4h-1,3-benzoxazine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain anthracene rin | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain phenanthrene rin | 0.0000 | N#CC12CC1NC(N)=N2 +is phenalene ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is fluorene ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is carbazole ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain xanthene rin | 0.0000 | N#CC12CC1NC(N)=N2 +is acridine ring present | 0.0000 | N#CC12CC1NC(N)=N2 +is norpinane ring present | 0.0000 | N#CC12CC1NC(N)=N2 +does the molecule contain 7h-purine rin | 0.0000 | N#CC12CC1NC(N)=N2 +is steroid-ring-system ring present | 0.0000 | N#CC12CC1NC(N)=N2 +total number of single bonds | 35.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +total number of double bonds | 2.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +total number of triple bonds | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +quadruple bonds count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +total number of quintuple bonds | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of hextuple bonds | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +total number of one and a half bonds | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of two and a half bonds | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +three and a half bonds count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of four and a half bonds | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +total number of five and a half bonds | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of aromatic bonds | 11.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +ionic bonds count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +total number of hydrogen bonds | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +three-center bonds count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +dative one-electron bonds count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +dative two-electron bonds count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +zero-order bonds count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +total number of bonds | 48.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +rotable bonds count | 10.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of valence electrons | 128.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +molecular mass | 0.0981 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +ratio of carbon atoms | 0.3830 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +percent of hydrogen atoms | 0.4894 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +nitrogen atoms ratio | 0.0638 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +ratio of oxygen atoms | 0.0426 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of carbon atoms | 18.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +total number of hydrogen atoms | 23.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +total number of nitrogen atoms | 3.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +oxygen atoms count | 2.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +atoms count | 47.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of hydrogen bond acceptors | 4.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +total number of hydrogen bond donors | 2.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +first principal moments ratio | 0.0068 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +second principal moments ratio (PMI) | 0.0067 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +third principal moments ratio | 0.0078 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +the geometric deviation of a TRISO particle from a perfect sphere | 0.6894 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +eccentricity of a molecule | 0.9794 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +first NPR | 0.2018 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +second normalized principal moments ratio | 0.8507 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +radius of gyration of a molecule | 4.3534 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +spherocity index of a molecule | 0.1266 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of unique environments for carbon | 18.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of unique environments for hydrogen | 15.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of unique environments for nitrogen | 3.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +unique canonical oxygen rankings | 2.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of unique environments for phosphorus | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of unique environments for sulfur | 1.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +unique canonical fluorine rankings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of unique environments for chlorine | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of unique environments for bromine | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +unique canonical iodine rankings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of CHO2 groups | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of CO groups | 2.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +ether group count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +alkanol group count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +thiol group count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of halogen groups | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +amine group count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of amide groups | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of ketone groups | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is carboxyl group present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain carbonyl group | 1.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain ether group | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is alkanol group present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is thiol group present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is halogen group present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is amine group present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is amide group present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is ketone group present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +cyclopropane rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of spiropentane rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of cyclobutane rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +cyclopentane rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +furan rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +thiophene rings count | 1.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +pyrrole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +2h-pyrrole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +3h-pyrrole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of pyrazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 2h-imidazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,2,3-triazole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,2,4-triazole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,2-dithiole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,3-dithiole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +3h-1,2-oxathiole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +isoxazole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of oxazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +thiazole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of isothiazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,2,3-oxadiazole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,2,4-oxadiazole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,2,5-oxadiazole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,3,4-oxadiazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,2,3,4-oxatriazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,2,3,5-oxatriazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +3h-1,2,3-dioxazole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,2,4-dioxazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,3,2-dioxazole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,3,4-dioxazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 5h-1,2,5-oxathiazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,3-oxathiole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +benzene rings count | 1.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of cyclohexane rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 2h-pyran rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +4h-pyran rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 2h-pyran-2-one rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 4h-pyran-4-one rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,2-dioxin rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,3-dioxin rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +pyridine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +pyridazine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of pyrimidine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +pyrazine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of piperazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,3,5-triazine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,2,4-triazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,2,3-triazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +4h-1,2-oxazine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 2h-1,3-oxazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +6h-1,3-oxazine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +6h-1,2-oxazine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,4-oxazine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +2h-1,2-oxazine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +4h-1,4-oxazine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,2,5-oxathiazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,2,6-oxathiazine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,2,4-oxadiazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,3,5-oxadiazine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of morpholine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +azepine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of oxepin rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of thiepin rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 4h-1,2-diazepine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of indene rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 2h-indene rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of benzofuran rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of isobenzofuran rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of benzo-b-thiophene rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +benzo-c-thiophene rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of indole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +3h-indole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1h-indole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of cyclopenta-b-pyridine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +pyrano-3,4-b--pyrrole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of indazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of benzisoxazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of benzoxazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +2,1-benzisoxazole rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +naphthalene rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of octahydronaphthalene rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +2h-1-benzopyran rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +2h-1-benzopyran-2-one rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 4h-1-benzopyran-4-one rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1h-2-benzopyran-1-one rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +3h-2-benzopyran-1-one rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +quinoline rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of isoquinoline rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +cinnoline rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +quinazoline rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,8-napthyhridine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,7-napththyridine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +1,5-napththridine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1,6-napthyridine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 2h-1,3-benzoxazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 2h-1,4-benzoxazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 1h-2,3-benzoxazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 4h-3,1-benzoxazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 2h-1,2-benzoxazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of 4h-1,3-benzoxazine rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of anthracene rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of phenanthrene rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +phenalene rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of fluorene rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of carbazole rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of xanthene rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +acridine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +norpinane rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +7h-purine rings count | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +number of steroid-ring-system rings | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is cyclopropane ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is spiropentane ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain cyclobutane rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain cyclopentane rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain furan rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain thiophene rin | 1.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is pyrrole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 2h-pyrrole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 3h-pyrrole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain pyrazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 2h-imidazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,2,3-triazole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,2,4-triazole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,2-dithiole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,3-dithiole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 3h-1,2-oxathiole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain isoxazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain oxazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is thiazole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain isothiazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,2,4-oxadiazole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,2,5-oxadiazole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,2,3,4-oxatriazole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 3h-1,2,3-dioxazole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,3,2-dioxazole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 5h-1,2,5-oxathiazole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,3-oxathiole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is benzene ring present | 1.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain cyclohexane rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 2h-pyran ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 4h-pyran ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 2h-pyran-2-one ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,2-dioxin ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,3-dioxin rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain pyridine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is pyridazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is pyrimidine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is pyrazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is piperazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,3,5-triazine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,2,4-triazine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,2,3-triazine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 6h-1,3-oxazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 6h-1,2-oxazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,4-oxazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 2h-1,2-oxazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 4h-1,4-oxazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,2,6-oxathiazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,3,5-oxadiazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is morpholine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is azepine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain oxepin rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain thiepin rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 4h-1,2-diazepine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain indene rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 2h-indene ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is benzofuran ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is isobenzofuran ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is benzo-b-thiophene ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is benzo-c-thiophene ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is indole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 3h-indole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1h-indole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is cyclopenta-b-pyridine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain indazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is benzisoxazole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is benzoxazole ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is naphthalene ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is octahydronaphthalene ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1h-2-benzopyran-1-one ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain quinoline rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is isoquinoline ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is cinnoline ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain quinazoline rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,8-napthyhridine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 1,7-napththyridine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,5-napththridine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1,6-napthyridine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 1h-2,3-benzoxazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 4h-3,1-benzoxazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 2h-1,2-benzoxazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is 4h-1,3-benzoxazine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain anthracene rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain phenanthrene rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is phenalene ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is fluorene ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain carbazole rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain xanthene rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is acridine ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +is norpinane ring present | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain 7h-purine rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +does the molecule contain steroid-ring-system rin | 0.0000 | CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C +single bonds count | 19.0000 | CC#CC1C(CO)N1C +double bonds count | 0.0000 | CC#CC1C(CO)N1C +triple bonds count | 1.0000 | CC#CC1C(CO)N1C +total number of quadruple bonds | 0.0000 | CC#CC1C(CO)N1C +number of quintuple bonds | 0.0000 | CC#CC1C(CO)N1C +hextuple bonds count | 0.0000 | CC#CC1C(CO)N1C +total number of one and a half bonds | 0.0000 | CC#CC1C(CO)N1C +number of two and a half bonds | 0.0000 | CC#CC1C(CO)N1C +total number of three and a half bonds | 0.0000 | CC#CC1C(CO)N1C +number of four and a half bonds | 0.0000 | CC#CC1C(CO)N1C +five and a half bonds count | 0.0000 | CC#CC1C(CO)N1C +total number of aromatic bonds | 0.0000 | CC#CC1C(CO)N1C +number of ionic bonds | 0.0000 | CC#CC1C(CO)N1C +number of hydrogen bonds | 0.0000 | CC#CC1C(CO)N1C +three-center bonds count | 0.0000 | CC#CC1C(CO)N1C +dative one-electron bonds count | 0.0000 | CC#CC1C(CO)N1C +total number of dative two-electron bonds | 0.0000 | CC#CC1C(CO)N1C +number of zero-order bonds | 0.0000 | CC#CC1C(CO)N1C +number of bonds | 20.0000 | CC#CC1C(CO)N1C +number of rotable bonds | 3.0000 | CC#CC1C(CO)N1C +number of valence electrons | 50.0000 | CC#CC1C(CO)N1C +mass of a molecule | 0.0344 | CC#CC1C(CO)N1C +percent of carbon atoms | 0.3500 | CC#CC1C(CO)N1C +ratio of hydrogen atoms | 0.5500 | CC#CC1C(CO)N1C +ratio of nitrogen atoms | 0.0500 | CC#CC1C(CO)N1C +ratio of oxygen atoms | 0.0500 | CC#CC1C(CO)N1C +total number of carbon atoms | 7.0000 | CC#CC1C(CO)N1C +hydrogen atoms count | 11.0000 | CC#CC1C(CO)N1C +number of nitrogen atoms | 1.0000 | CC#CC1C(CO)N1C +oxygen atoms count | 1.0000 | CC#CC1C(CO)N1C +atoms count | 20.0000 | CC#CC1C(CO)N1C +total number of hydrogen bond acceptors | 2.0000 | CC#CC1C(CO)N1C +number of hydrogen bond donors | 1.0000 | CC#CC1C(CO)N1C +first PMI | 0.0011 | CC#CC1C(CO)N1C +2nd principal moments ratio | 0.0007 | CC#CC1C(CO)N1C +2nd principal moments ratio (PMI) | 0.0009 | CC#CC1C(CO)N1C +asphericity of a molecule | 0.3291 | CC#CC1C(CO)N1C +eccentricity of a molecule | 0.9544 | CC#CC1C(CO)N1C +first normalized principal moments ratio | 0.2986 | CC#CC1C(CO)N1C +second normalized principal moments ratio | 0.7806 | CC#CC1C(CO)N1C +RMS distance of the molecule's atoms from its center of mass | 2.4388 | CC#CC1C(CO)N1C +closeness to a perfect sphere | 0.2047 | CC#CC1C(CO)N1C +unique canonical carbon rankings | 7.0000 | CC#CC1C(CO)N1C +number of unique environments for hydrogen | 6.0000 | CC#CC1C(CO)N1C +number of unique environments for nitrogen | 1.0000 | CC#CC1C(CO)N1C +number of unique environments for oxygen | 1.0000 | CC#CC1C(CO)N1C +number of unique environments for phosphorus | 0.0000 | CC#CC1C(CO)N1C +unique canonical sulfur rankings | 0.0000 | CC#CC1C(CO)N1C +number of unique environments for fluorine | 0.0000 | CC#CC1C(CO)N1C +unique canonical chlorine rankings | 0.0000 | CC#CC1C(CO)N1C +number of unique environments for bromine | 0.0000 | CC#CC1C(CO)N1C +unique canonical iodine rankings | 0.0000 | CC#CC1C(CO)N1C +number of CHO2 groups | 0.0000 | CC#CC1C(CO)N1C +number of carbonyl groups | 0.0000 | CC#CC1C(CO)N1C +number of ether groups | 0.0000 | CC#CC1C(CO)N1C +number of alkanol groups | 1.0000 | CC#CC1C(CO)N1C +number of HSR groups | 0.0000 | CC#CC1C(CO)N1C +halogen group count | 0.0000 | CC#CC1C(CO)N1C +number of amine groups | 0.0000 | CC#CC1C(CO)N1C +number of amide groups | 0.0000 | CC#CC1C(CO)N1C +ketone group count | 0.0000 | CC#CC1C(CO)N1C +is carboxyl group present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain carbonyl group | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain ether group | 0.0000 | CC#CC1C(CO)N1C +is alkanol group present | 1.0000 | CC#CC1C(CO)N1C +is thiol group present | 0.0000 | CC#CC1C(CO)N1C +is halogen group present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain amine group | 0.0000 | CC#CC1C(CO)N1C +is amide group present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain ketone group | 0.0000 | CC#CC1C(CO)N1C +number of cyclopropane rings | 0.0000 | CC#CC1C(CO)N1C +number of spiropentane rings | 0.0000 | CC#CC1C(CO)N1C +number of cyclobutane rings | 0.0000 | CC#CC1C(CO)N1C +number of cyclopentane rings | 0.0000 | CC#CC1C(CO)N1C +number of furan rings | 0.0000 | CC#CC1C(CO)N1C +number of thiophene rings | 0.0000 | CC#CC1C(CO)N1C +number of pyrrole rings | 0.0000 | CC#CC1C(CO)N1C +number of 2h-pyrrole rings | 0.0000 | CC#CC1C(CO)N1C +number of 3h-pyrrole rings | 0.0000 | CC#CC1C(CO)N1C +number of pyrazole rings | 0.0000 | CC#CC1C(CO)N1C +number of 2h-imidazole rings | 0.0000 | CC#CC1C(CO)N1C +number of 1,2,3-triazole rings | 0.0000 | CC#CC1C(CO)N1C +number of 1,2,4-triazole rings | 0.0000 | CC#CC1C(CO)N1C +number of 1,2-dithiole rings | 0.0000 | CC#CC1C(CO)N1C +number of 1,3-dithiole rings | 0.0000 | CC#CC1C(CO)N1C +3h-1,2-oxathiole rings count | 0.0000 | CC#CC1C(CO)N1C +isoxazole rings count | 0.0000 | CC#CC1C(CO)N1C +oxazole rings count | 0.0000 | CC#CC1C(CO)N1C +thiazole rings count | 0.0000 | CC#CC1C(CO)N1C +isothiazole rings count | 0.0000 | CC#CC1C(CO)N1C +1,2,3-oxadiazole rings count | 0.0000 | CC#CC1C(CO)N1C +1,2,4-oxadiazole rings count | 0.0000 | CC#CC1C(CO)N1C +number of 1,2,5-oxadiazole rings | 0.0000 | CC#CC1C(CO)N1C +number of 1,3,4-oxadiazole rings | 0.0000 | CC#CC1C(CO)N1C +1,2,3,4-oxatriazole rings count | 0.0000 | CC#CC1C(CO)N1C +number of 1,2,3,5-oxatriazole rings | 0.0000 | CC#CC1C(CO)N1C +3h-1,2,3-dioxazole rings count | 0.0000 | CC#CC1C(CO)N1C +1,2,4-dioxazole rings count | 0.0000 | CC#CC1C(CO)N1C +1,3,2-dioxazole rings count | 0.0000 | CC#CC1C(CO)N1C +1,3,4-dioxazole rings count | 0.0000 | CC#CC1C(CO)N1C +5h-1,2,5-oxathiazole rings count | 0.0000 | CC#CC1C(CO)N1C +1,3-oxathiole rings count | 0.0000 | CC#CC1C(CO)N1C +benzene rings count | 0.0000 | CC#CC1C(CO)N1C +number of cyclohexane rings | 0.0000 | CC#CC1C(CO)N1C +number of 2h-pyran rings | 0.0000 | CC#CC1C(CO)N1C +number of 4h-pyran rings | 0.0000 | CC#CC1C(CO)N1C +2h-pyran-2-one rings count | 0.0000 | CC#CC1C(CO)N1C +number of 4h-pyran-4-one rings | 0.0000 | CC#CC1C(CO)N1C +1,2-dioxin rings count | 0.0000 | CC#CC1C(CO)N1C +number of 1,3-dioxin rings | 0.0000 | CC#CC1C(CO)N1C +number of pyridine rings | 0.0000 | CC#CC1C(CO)N1C +pyridazine rings count | 0.0000 | CC#CC1C(CO)N1C +pyrimidine rings count | 0.0000 | CC#CC1C(CO)N1C +number of pyrazine rings | 0.0000 | CC#CC1C(CO)N1C +piperazine rings count | 0.0000 | CC#CC1C(CO)N1C +1,3,5-triazine rings count | 0.0000 | CC#CC1C(CO)N1C +1,2,4-triazine rings count | 0.0000 | CC#CC1C(CO)N1C +number of 1,2,3-triazine rings | 0.0000 | CC#CC1C(CO)N1C +number of 4h-1,2-oxazine rings | 0.0000 | CC#CC1C(CO)N1C +number of 2h-1,3-oxazine rings | 0.0000 | CC#CC1C(CO)N1C +6h-1,3-oxazine rings count | 0.0000 | CC#CC1C(CO)N1C +6h-1,2-oxazine rings count | 0.0000 | CC#CC1C(CO)N1C +1,4-oxazine rings count | 0.0000 | CC#CC1C(CO)N1C +2h-1,2-oxazine rings count | 0.0000 | CC#CC1C(CO)N1C +4h-1,4-oxazine rings count | 0.0000 | CC#CC1C(CO)N1C +number of 1,2,5-oxathiazine rings | 0.0000 | CC#CC1C(CO)N1C +number of 1,2,6-oxathiazine rings | 0.0000 | CC#CC1C(CO)N1C +1,2,4-oxadiazine rings count | 0.0000 | CC#CC1C(CO)N1C +1,3,5-oxadiazine rings count | 0.0000 | CC#CC1C(CO)N1C +number of morpholine rings | 0.0000 | CC#CC1C(CO)N1C +azepine rings count | 0.0000 | CC#CC1C(CO)N1C +oxepin rings count | 0.0000 | CC#CC1C(CO)N1C +number of thiepin rings | 0.0000 | CC#CC1C(CO)N1C +number of 4h-1,2-diazepine rings | 0.0000 | CC#CC1C(CO)N1C +indene rings count | 0.0000 | CC#CC1C(CO)N1C +2h-indene rings count | 0.0000 | CC#CC1C(CO)N1C +benzofuran rings count | 0.0000 | CC#CC1C(CO)N1C +number of isobenzofuran rings | 0.0000 | CC#CC1C(CO)N1C +benzo-b-thiophene rings count | 0.0000 | CC#CC1C(CO)N1C +benzo-c-thiophene rings count | 0.0000 | CC#CC1C(CO)N1C +number of indole rings | 0.0000 | CC#CC1C(CO)N1C +number of 3h-indole rings | 0.0000 | CC#CC1C(CO)N1C +number of 1h-indole rings | 0.0000 | CC#CC1C(CO)N1C +cyclopenta-b-pyridine rings count | 0.0000 | CC#CC1C(CO)N1C +number of pyrano-3,4-b--pyrrole rings | 0.0000 | CC#CC1C(CO)N1C +number of indazole rings | 0.0000 | CC#CC1C(CO)N1C +benzisoxazole rings count | 0.0000 | CC#CC1C(CO)N1C +number of benzoxazole rings | 0.0000 | CC#CC1C(CO)N1C +2,1-benzisoxazole rings count | 0.0000 | CC#CC1C(CO)N1C +naphthalene rings count | 0.0000 | CC#CC1C(CO)N1C +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | CC#CC1C(CO)N1C +octahydronaphthalene rings count | 0.0000 | CC#CC1C(CO)N1C +2h-1-benzopyran rings count | 0.0000 | CC#CC1C(CO)N1C +number of 2h-1-benzopyran-2-one rings | 0.0000 | CC#CC1C(CO)N1C +4h-1-benzopyran-4-one rings count | 0.0000 | CC#CC1C(CO)N1C +1h-2-benzopyran-1-one rings count | 0.0000 | CC#CC1C(CO)N1C +3h-2-benzopyran-1-one rings count | 0.0000 | CC#CC1C(CO)N1C +number of quinoline rings | 0.0000 | CC#CC1C(CO)N1C +number of isoquinoline rings | 0.0000 | CC#CC1C(CO)N1C +cinnoline rings count | 0.0000 | CC#CC1C(CO)N1C +quinazoline rings count | 0.0000 | CC#CC1C(CO)N1C +1,8-napthyhridine rings count | 0.0000 | CC#CC1C(CO)N1C +1,7-napththyridine rings count | 0.0000 | CC#CC1C(CO)N1C +1,5-napththridine rings count | 0.0000 | CC#CC1C(CO)N1C +number of 1,6-napthyridine rings | 0.0000 | CC#CC1C(CO)N1C +2h-1,3-benzoxazine rings count | 0.0000 | CC#CC1C(CO)N1C +2h-1,4-benzoxazine rings count | 0.0000 | CC#CC1C(CO)N1C +1h-2,3-benzoxazine rings count | 0.0000 | CC#CC1C(CO)N1C +4h-3,1-benzoxazine rings count | 0.0000 | CC#CC1C(CO)N1C +number of 2h-1,2-benzoxazine rings | 0.0000 | CC#CC1C(CO)N1C +number of 4h-1,3-benzoxazine rings | 0.0000 | CC#CC1C(CO)N1C +number of anthracene rings | 0.0000 | CC#CC1C(CO)N1C +phenanthrene rings count | 0.0000 | CC#CC1C(CO)N1C +phenalene rings count | 0.0000 | CC#CC1C(CO)N1C +fluorene rings count | 0.0000 | CC#CC1C(CO)N1C +carbazole rings count | 0.0000 | CC#CC1C(CO)N1C +xanthene rings count | 0.0000 | CC#CC1C(CO)N1C +acridine rings count | 0.0000 | CC#CC1C(CO)N1C +number of norpinane rings | 0.0000 | CC#CC1C(CO)N1C +number of 7h-purine rings | 0.0000 | CC#CC1C(CO)N1C +number of steroid-ring-system rings | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain cyclopropane rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain spiropentane rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain cyclobutane rin | 0.0000 | CC#CC1C(CO)N1C +is cyclopentane ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain furan rin | 0.0000 | CC#CC1C(CO)N1C +is thiophene ring present | 0.0000 | CC#CC1C(CO)N1C +is pyrrole ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 2h-pyrrole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 3h-pyrrole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain pyrazole rin | 0.0000 | CC#CC1C(CO)N1C +is 2h-imidazole ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,2,3-triazole rin | 0.0000 | CC#CC1C(CO)N1C +is 1,2,4-triazole ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,2-dithiole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,3-dithiole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain isoxazole rin | 0.0000 | CC#CC1C(CO)N1C +is oxazole ring present | 0.0000 | CC#CC1C(CO)N1C +is thiazole ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain isothiazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | CC#CC1C(CO)N1C +is 1,3,4-oxadiazole ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 3h-1,2,3-dioxazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 5h-1,2,5-oxathiazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,3-oxathiole rin | 0.0000 | CC#CC1C(CO)N1C +is benzene ring present | 0.0000 | CC#CC1C(CO)N1C +is cyclohexane ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 2h-pyran rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 4h-pyran rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 2h-pyran-2-one rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 4h-pyran-4-one rin | 0.0000 | CC#CC1C(CO)N1C +is 1,2-dioxin ring present | 0.0000 | CC#CC1C(CO)N1C +is 1,3-dioxin ring present | 0.0000 | CC#CC1C(CO)N1C +is pyridine ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain pyridazine rin | 0.0000 | CC#CC1C(CO)N1C +is pyrimidine ring present | 0.0000 | CC#CC1C(CO)N1C +is pyrazine ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain piperazine rin | 0.0000 | CC#CC1C(CO)N1C +is 1,3,5-triazine ring present | 0.0000 | CC#CC1C(CO)N1C +is 1,2,4-triazine ring present | 0.0000 | CC#CC1C(CO)N1C +is 1,2,3-triazine ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | CC#CC1C(CO)N1C +is 6h-1,2-oxazine ring present | 0.0000 | CC#CC1C(CO)N1C +is 1,4-oxazine ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | CC#CC1C(CO)N1C +is 4h-1,4-oxazine ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | CC#CC1C(CO)N1C +is 1,2,6-oxathiazine ring present | 0.0000 | CC#CC1C(CO)N1C +is 1,2,4-oxadiazine ring present | 0.0000 | CC#CC1C(CO)N1C +is 1,3,5-oxadiazine ring present | 0.0000 | CC#CC1C(CO)N1C +is morpholine ring present | 0.0000 | CC#CC1C(CO)N1C +is azepine ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain oxepin rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain thiepin rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain indene rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 2h-indene rin | 0.0000 | CC#CC1C(CO)N1C +is benzofuran ring present | 0.0000 | CC#CC1C(CO)N1C +is isobenzofuran ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain benzo-b-thiophene rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain benzo-c-thiophene rin | 0.0000 | CC#CC1C(CO)N1C +is indole ring present | 0.0000 | CC#CC1C(CO)N1C +is 3h-indole ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1h-indole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | CC#CC1C(CO)N1C +is indazole ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain benzisoxazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain benzoxazole rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | CC#CC1C(CO)N1C +is naphthalene ring present | 0.0000 | CC#CC1C(CO)N1C +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain octahydronaphthalene rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 2h-1-benzopyran rin | 0.0000 | CC#CC1C(CO)N1C +is 2h-1-benzopyran-2-one ring present | 0.0000 | CC#CC1C(CO)N1C +is 4h-1-benzopyran-4-one ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | CC#CC1C(CO)N1C +is 3h-2-benzopyran-1-one ring present | 0.0000 | CC#CC1C(CO)N1C +is quinoline ring present | 0.0000 | CC#CC1C(CO)N1C +is isoquinoline ring present | 0.0000 | CC#CC1C(CO)N1C +is cinnoline ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain quinazoline rin | 0.0000 | CC#CC1C(CO)N1C +is 1,8-napthyhridine ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1,7-napththyridine rin | 0.0000 | CC#CC1C(CO)N1C +is 1,5-napththridine ring present | 0.0000 | CC#CC1C(CO)N1C +is 1,6-napthyridine ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | CC#CC1C(CO)N1C +is 2h-1,4-benzoxazine ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | CC#CC1C(CO)N1C +is 2h-1,2-benzoxazine ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | CC#CC1C(CO)N1C +is anthracene ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain phenanthrene rin | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain phenalene rin | 0.0000 | CC#CC1C(CO)N1C +is fluorene ring present | 0.0000 | CC#CC1C(CO)N1C +is carbazole ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain xanthene rin | 0.0000 | CC#CC1C(CO)N1C +is acridine ring present | 0.0000 | CC#CC1C(CO)N1C +is norpinane ring present | 0.0000 | CC#CC1C(CO)N1C +does the molecule contain 7h-purine rin | 0.0000 | CC#CC1C(CO)N1C +is steroid-ring-system ring present | 0.0000 | CC#CC1C(CO)N1C +number of single bonds | 20.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +double bonds count | 1.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of triple bonds | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of quadruple bonds | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of quintuple bonds | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of hextuple bonds | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of one and a half bonds | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +two and a half bonds count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of three and a half bonds | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of four and a half bonds | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of five and a half bonds | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of aromatic bonds | 26.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +ionic bonds count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +hydrogen bonds count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +three-center bonds count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of dative one-electron bonds | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of dative two-electron bonds | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of zero-order bonds | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +bonds count | 47.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of rotable bonds | 5.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +valence electrons count | 138.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +molecular mass | 0.1155 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +carbon atoms ratio | 0.4884 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +ratio of hydrogen atoms | 0.3488 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +ratio of nitrogen atoms | 0.0698 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +ratio of oxygen atoms | 0.0465 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of carbon atoms | 21.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +hydrogen atoms count | 15.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of nitrogen atoms | 3.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of oxygen atoms | 2.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of atoms | 43.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +hydrogen bond acceptors count | 7.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of hydrogen bond donors | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +first PMI | 0.0134 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +second PMI | 0.0046 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +third principal moments ratio | 0.0056 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +the deviation of a surface or object from a perfect sphere | 0.4677 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +eccentricity | 0.8328 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +first normalized principal moments ratio | 0.5536 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +second NPR | 0.8173 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +radius of gyration of a molecule | 3.6526 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +spherocity index of a molecule | 0.4460 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +unique canonical carbon rankings | 21.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +unique canonical hydrogen rankings | 13.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +unique canonical nitrogen rankings | 3.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of unique environments for oxygen | 2.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +unique canonical phosphorus rankings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of unique environments for sulfur | 2.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of unique environments for fluorine | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of unique environments for chlorine | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +unique canonical bromine rankings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of unique environments for iodine | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of CHO2 groups | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of carbonyl groups | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of ether groups | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +alkanol group count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of thiol groups | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +halogen group count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +amine group count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of amide groups | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +ketone group count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is carboxyl group present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is carbonyl group present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain ether group | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is alkanol group present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain thiol group | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is halogen group present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is amine group present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain amide group | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is ketone group present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of cyclopropane rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of spiropentane rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of cyclobutane rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of cyclopentane rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of furan rings | 1.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of thiophene rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +pyrrole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 2h-pyrrole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +3h-pyrrole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of pyrazole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +2h-imidazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,2,3-triazole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,2,4-triazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,2-dithiole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,3-dithiole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 3h-1,2-oxathiole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of isoxazole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +oxazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of thiazole rings | 1.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +isothiazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,2,3-oxadiazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,2,4-oxadiazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,2,5-oxadiazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,3,4-oxadiazole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +3h-1,2,3-dioxazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,2,4-dioxazole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,3,2-dioxazole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,3,4-dioxazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +5h-1,2,5-oxathiazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,3-oxathiole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of benzene rings | 2.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of cyclohexane rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +2h-pyran rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 4h-pyran rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +2h-pyran-2-one rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +4h-pyran-4-one rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,2-dioxin rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,3-dioxin rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +pyridine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of pyridazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +pyrimidine rings count | 1.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of pyrazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +piperazine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,3,5-triazine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,2,4-triazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,2,3-triazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 4h-1,2-oxazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +2h-1,3-oxazine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +6h-1,3-oxazine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +6h-1,2-oxazine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,4-oxazine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +2h-1,2-oxazine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 4h-1,4-oxazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,2,5-oxathiazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,2,6-oxathiazine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1,2,4-oxadiazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,3,5-oxadiazine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of morpholine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of azepine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +oxepin rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of thiepin rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +4h-1,2-diazepine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +indene rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +2h-indene rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of benzofuran rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of isobenzofuran rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +benzo-b-thiophene rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of benzo-c-thiophene rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of indole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 3h-indole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1h-indole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of cyclopenta-b-pyridine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +indazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +benzisoxazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of benzoxazole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 2,1-benzisoxazole rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of naphthalene rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of octahydronaphthalene rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 2h-1-benzopyran rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 2h-1-benzopyran-2-one rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 4h-1-benzopyran-4-one rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1h-2-benzopyran-1-one rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of quinoline rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of isoquinoline rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +cinnoline rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +quinazoline rings count | 1.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,8-napthyhridine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,7-napththyridine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,5-napththridine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +1,6-napthyridine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 2h-1,3-benzoxazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +2h-1,4-benzoxazine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 1h-2,3-benzoxazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 4h-3,1-benzoxazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of 2h-1,2-benzoxazine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +4h-1,3-benzoxazine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of anthracene rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of phenanthrene rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of phenalene rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +fluorene rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +carbazole rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of xanthene rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of acridine rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +norpinane rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +7h-purine rings count | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +number of steroid-ring-system rings | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain cyclopropane rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain spiropentane rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain cyclobutane rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain cyclopentane rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain furan rin | 1.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is thiophene ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is pyrrole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 2h-pyrrole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 3h-pyrrole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain pyrazole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 2h-imidazole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,2,3-triazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,2,4-triazole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,2-dithiole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,3-dithiole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain isoxazole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is oxazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain thiazole rin | 1.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain isothiazole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,2,3-oxadiazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,2,4-oxadiazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,2,5-oxadiazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,3,4-oxadiazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,2,4-dioxazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,3-oxathiole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is benzene ring present | 1.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain cyclohexane rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 2h-pyran rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 4h-pyran rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 2h-pyran-2-one ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 4h-pyran-4-one ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,2-dioxin ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,3-dioxin rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is pyridine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain pyridazine rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain pyrimidine rin | 1.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is pyrazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is piperazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,3,5-triazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,2,4-triazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,2,3-triazine rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 4h-1,2-oxazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 2h-1,3-oxazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 6h-1,3-oxazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 6h-1,2-oxazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,4-oxazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 4h-1,4-oxazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,2,4-oxadiazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,3,5-oxadiazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is morpholine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain azepine rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is oxepin ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is thiepin ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 4h-1,2-diazepine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain indene rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 2h-indene rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain benzofuran rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain isobenzofuran rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is benzo-b-thiophene ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is benzo-c-thiophene ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain indole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 3h-indole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1h-indole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is cyclopenta-b-pyridine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain indazole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain benzisoxazole rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is benzoxazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 2,1-benzisoxazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is naphthalene ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is octahydronaphthalene ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is quinoline ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain isoquinoline rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is cinnoline ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain quinazoline rin | 1.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 1,8-napthyhridine rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,7-napththyridine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,5-napththridine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1,6-napthyridine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 2h-1,4-benzoxazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 1h-2,3-benzoxazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is 4h-1,3-benzoxazine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain anthracene rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain phenanthrene rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain phenalene rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is fluorene ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is carbazole ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is xanthene ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is acridine ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is norpinane ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +does the molecule contain 7h-purine rin | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +is steroid-ring-system ring present | 0.0000 | O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1 +total number of single bonds | 42.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of double bonds | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +total number of triple bonds | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +quadruple bonds count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +quintuple bonds count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +total number of hextuple bonds | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +one and a half bonds count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of two and a half bonds | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +three and a half bonds count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +four and a half bonds count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of five and a half bonds | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of aromatic bonds | 17.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of ionic bonds | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +total number of hydrogen bonds | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +total number of three-center bonds | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +dative one-electron bonds count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of dative two-electron bonds | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of zero-order bonds | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +bonds count | 60.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +rotable bonds count | 13.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +valence electrons count | 164.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +molecular weight | 0.1263 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +ratio of carbon atoms | 0.4138 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +percent of hydrogen atoms | 0.4655 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +nitrogen atoms ratio | 0.0345 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +ratio of oxygen atoms | 0.0690 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +carbon atoms count | 24.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +hydrogen atoms count | 27.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +total number of nitrogen atoms | 2.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +total number of oxygen atoms | 4.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of atoms | 58.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of hydrogen bond acceptors | 5.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +total number of hydrogen bond donors | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +first principal moments ratio | 0.0158 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +second principal moments ratio (PMI) | 0.0098 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +third principal moments ratio | 0.0118 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +the geometric deviation of a TRISO particle from a perfect sphere | 0.2626 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +eccentricity | 0.9513 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1st normalized principal moments ratio | 0.3083 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +second normalized principal moments ratio | 0.8181 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +RMS distance of the molecule's atoms from its center of mass | 4.8053 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +spherocity index of a molecule | 0.1780 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +unique canonical carbon rankings | 24.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +unique canonical hydrogen rankings | 15.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of unique environments for nitrogen | 2.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +unique canonical oxygen rankings | 4.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +unique canonical phosphorus rankings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +unique canonical sulfur rankings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +unique canonical fluorine rankings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of unique environments for chlorine | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of unique environments for bromine | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of unique environments for iodine | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of CHO2 groups | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of CO groups | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +ether group count | 3.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +alkanol group count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of HSR groups | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of halogen groups | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +amine group count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of amide groups | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of ketone groups | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain carboxyl group | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain carbonyl group | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is ether group present | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain alkanol group | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is thiol group present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain halogen group | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is amine group present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain amide group | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is ketone group present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of cyclopropane rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of spiropentane rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +cyclobutane rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of cyclopentane rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of furan rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +thiophene rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of pyrrole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 2h-pyrrole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +3h-pyrrole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +pyrazole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +2h-imidazole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,2,3-triazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,2,4-triazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,2-dithiole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,3-dithiole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 3h-1,2-oxathiole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +isoxazole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of oxazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of thiazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of isothiazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,2,3-oxadiazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,2,4-oxadiazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,2,5-oxadiazole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,3,4-oxadiazole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,2,3,4-oxatriazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,2,3,5-oxatriazole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +3h-1,2,3-dioxazole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,2,4-dioxazole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,3,2-dioxazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,3,4-dioxazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +5h-1,2,5-oxathiazole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,3-oxathiole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +benzene rings count | 2.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of cyclohexane rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +2h-pyran rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +4h-pyran rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +2h-pyran-2-one rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 4h-pyran-4-one rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,2-dioxin rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,3-dioxin rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +pyridine rings count | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +pyridazine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +pyrimidine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +pyrazine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of piperazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,3,5-triazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,2,4-triazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,2,3-triazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +4h-1,2-oxazine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +2h-1,3-oxazine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 6h-1,3-oxazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +6h-1,2-oxazine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,4-oxazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 2h-1,2-oxazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +4h-1,4-oxazine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,2,5-oxathiazine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,2,6-oxathiazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,2,4-oxadiazine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,3,5-oxadiazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +morpholine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of azepine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of oxepin rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of thiepin rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +4h-1,2-diazepine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +indene rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +2h-indene rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of benzofuran rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of isobenzofuran rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of benzo-b-thiophene rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of benzo-c-thiophene rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +indole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +3h-indole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1h-indole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +cyclopenta-b-pyridine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of pyrano-3,4-b--pyrrole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of indazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +benzisoxazole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of benzoxazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 2,1-benzisoxazole rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +naphthalene rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +octahydronaphthalene rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 2h-1-benzopyran rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 2h-1-benzopyran-2-one rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 4h-1-benzopyran-4-one rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1h-2-benzopyran-1-one rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +3h-2-benzopyran-1-one rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +quinoline rings count | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +isoquinoline rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +cinnoline rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of quinazoline rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,8-napthyhridine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,7-napththyridine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 1,5-napththridine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1,6-napthyridine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +2h-1,3-benzoxazine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +2h-1,4-benzoxazine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +1h-2,3-benzoxazine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 4h-3,1-benzoxazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 2h-1,2-benzoxazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of 4h-1,3-benzoxazine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +anthracene rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +phenanthrene rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of phenalene rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of fluorene rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +carbazole rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of xanthene rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of acridine rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of norpinane rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +7h-purine rings count | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +number of steroid-ring-system rings | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain cyclopropane rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain spiropentane rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain cyclobutane rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain cyclopentane rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is furan ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain thiophene rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is pyrrole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 2h-pyrrole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 3h-pyrrole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is pyrazole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 2h-imidazole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,2,3-triazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,2,4-triazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,2-dithiole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,3-dithiole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain isoxazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is oxazole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain thiazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain isothiazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 1,2,3-oxadiazole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 1,2,3,4-oxatriazole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 3h-1,2,3-dioxazole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,3-oxathiole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain benzene rin | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is cyclohexane ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 2h-pyran ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 4h-pyran ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 2h-pyran-2-one ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 4h-pyran-4-one rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,2-dioxin rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 1,3-dioxin ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain pyridine rin | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is pyridazine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is pyrimidine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is pyrazine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain piperazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 1,3,5-triazine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 1,2,4-triazine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,2,3-triazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 2h-1,3-oxazine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 6h-1,2-oxazine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,4-oxazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,2,5-oxathiazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 1,2,6-oxathiazine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 1,3,5-oxadiazine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is morpholine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain azepine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is oxepin ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain thiepin rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 4h-1,2-diazepine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is indene ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 2h-indene ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain benzofuran rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is isobenzofuran ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is benzo-b-thiophene ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is benzo-c-thiophene ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is indole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 3h-indole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 1h-indole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is indazole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is benzisoxazole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain benzoxazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 2,1-benzisoxazole ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain naphthalene rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 1,2,3,4-tetrahydronaphthalene ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain octahydronaphthalene rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 2h-1-benzopyran-2-one ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is quinoline ring present | 1.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is isoquinoline ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is cinnoline ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is quinazoline ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,7-napththyridine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,5-napththridine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1,6-napthyridine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 4h-3,1-benzoxazine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain anthracene rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain phenanthrene rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain phenalene rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is fluorene ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain carbazole rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is xanthene ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is acridine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain norpinane rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +is 7h-purine ring present | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +does the molecule contain steroid-ring-system rin | 0.0000 | COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2nc1Cl +total number of single bonds | 31.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +total number of double bonds | 3.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of triple bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of quadruple bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of quintuple bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +total number of hextuple bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +total number of one and a half bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +total number of two and a half bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of three and a half bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +total number of four and a half bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +five and a half bonds count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of aromatic bonds | 16.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of ionic bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +total number of hydrogen bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of three-center bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +dative one-electron bonds count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +dative two-electron bonds count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +total number of zero-order bonds | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +bonds count | 50.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +rotable bonds count | 5.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of valence electrons | 146.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +molecular mass | 0.1190 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +ratio of carbon atoms | 0.4043 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +ratio of hydrogen atoms | 0.4043 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +percent of nitrogen atoms | 0.0638 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +percent of oxygen atoms | 0.0851 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +carbon atoms count | 19.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +hydrogen atoms count | 19.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +total number of nitrogen atoms | 3.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +oxygen atoms count | 4.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of atoms | 47.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +hydrogen bond acceptors count | 7.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of hydrogen bond donors | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +first principal moments ratio | 0.0137 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +2nd principal moments ratio | 0.0065 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +third principal moments ratio | 0.0083 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +the deviation of a surface or object from a perfect sphere | 0.3416 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +eccentricity | 0.9237 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +first normalized principal moments ratio | 0.3830 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +2nd normalized principal moments ratio | 0.7847 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +radius of gyration of a molecule | 4.1751 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +spherocity index of a molecule | 0.3120 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +unique canonical carbon rankings | 17.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of unique environments for hydrogen | 11.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of unique environments for nitrogen | 3.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of unique environments for oxygen | 3.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of unique environments for phosphorus | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +unique canonical sulfur rankings | 2.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +unique canonical fluorine rankings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of unique environments for chlorine | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +unique canonical bromine rankings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +unique canonical iodine rankings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of CHO2 groups | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of CO groups | 1.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +ether group count | 1.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +alkanol group count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +thiol group count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +halogen group count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of amine groups | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of amide groups | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of ketone groups | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is carboxyl group present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is carbonyl group present | 1.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is ether group present | 1.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is alkanol group present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain thiol group | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is halogen group present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain amine group | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is amide group present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain ketone group | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of cyclopropane rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +spiropentane rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of cyclobutane rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +cyclopentane rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +furan rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +thiophene rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of pyrrole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 2h-pyrrole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 3h-pyrrole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +pyrazole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 2h-imidazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2,3-triazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +1,2,4-triazole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2-dithiole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +1,3-dithiole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +3h-1,2-oxathiole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +isoxazole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of oxazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +thiazole rings count | 1.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +isothiazole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2,3-oxadiazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2,4-oxadiazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2,5-oxadiazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +1,3,4-oxadiazole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2,3,4-oxatriazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2,3,5-oxatriazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +3h-1,2,3-dioxazole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2,4-dioxazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,3,2-dioxazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,3,4-dioxazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,3-oxathiole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of benzene rings | 2.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +cyclohexane rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +2h-pyran rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +4h-pyran rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +2h-pyran-2-one rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 4h-pyran-4-one rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2-dioxin rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +1,3-dioxin rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +pyridine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of pyridazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +pyrimidine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of pyrazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +piperazine rings count | 1.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +1,3,5-triazine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2,4-triazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2,3-triazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +4h-1,2-oxazine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 2h-1,3-oxazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +6h-1,3-oxazine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 6h-1,2-oxazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +1,4-oxazine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +2h-1,2-oxazine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 4h-1,4-oxazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +1,2,5-oxathiazine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2,6-oxathiazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,2,4-oxadiazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,3,5-oxadiazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of morpholine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +azepine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of oxepin rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of thiepin rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +4h-1,2-diazepine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +indene rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 2h-indene rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of benzofuran rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of isobenzofuran rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of benzo-b-thiophene rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +benzo-c-thiophene rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of indole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +3h-indole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1h-indole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of cyclopenta-b-pyridine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +pyrano-3,4-b--pyrrole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +indazole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +benzisoxazole rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of benzoxazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 2,1-benzisoxazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +naphthalene rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +1,2,3,4-tetrahydronaphthalene rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of octahydronaphthalene rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 2h-1-benzopyran rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +2h-1-benzopyran-2-one rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +4h-1-benzopyran-4-one rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1h-2-benzopyran-1-one rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 3h-2-benzopyran-1-one rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +quinoline rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +isoquinoline rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +cinnoline rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +quinazoline rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +1,8-napthyhridine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +1,7-napththyridine rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,5-napththridine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1,6-napthyridine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 2h-1,3-benzoxazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 2h-1,4-benzoxazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 1h-2,3-benzoxazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 4h-3,1-benzoxazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 2h-1,2-benzoxazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 4h-1,3-benzoxazine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +anthracene rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +phenanthrene rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of phenalene rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +fluorene rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of carbazole rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +xanthene rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of acridine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +norpinane rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of 7h-purine rings | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +steroid-ring-system rings count | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain cyclopropane rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain spiropentane rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain cyclobutane rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is cyclopentane ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain furan rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is thiophene ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is pyrrole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 2h-pyrrole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 3h-pyrrole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain pyrazole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 2h-imidazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,2,3-triazole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,2,4-triazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,2-dithiole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,3-dithiole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 3h-1,2-oxathiole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain isoxazole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain oxazole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is thiazole ring present | 1.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is isothiazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,2,4-oxadiazole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,3,4-oxadiazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,2,3,4-oxatriazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,2,3,5-oxatriazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 3h-1,2,3-dioxazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,2,4-dioxazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,3,2-dioxazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,3,4-dioxazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,3-oxathiole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain benzene rin | 1.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is cyclohexane ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 2h-pyran rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 4h-pyran rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 2h-pyran-2-one rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 4h-pyran-4-one ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,2-dioxin ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,3-dioxin ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is pyridine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain pyridazine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain pyrimidine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain pyrazine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is piperazine ring present | 1.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,3,5-triazine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,2,4-triazine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,2,3-triazine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 2h-1,3-oxazine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 6h-1,3-oxazine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,4-oxazine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 4h-1,4-oxazine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,2,5-oxathiazine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,2,6-oxathiazine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,3,5-oxadiazine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is morpholine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain azepine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain oxepin rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is thiepin ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is indene ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 2h-indene rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is benzofuran ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain isobenzofuran rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain benzo-b-thiophene rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is benzo-c-thiophene ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is indole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 3h-indole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1h-indole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is pyrano-3,4-b--pyrrole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is indazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain benzisoxazole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain benzoxazole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 2,1-benzisoxazole ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is naphthalene ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain octahydronaphthalene rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1h-2-benzopyran-1-one ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain quinoline rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is isoquinoline ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is cinnoline ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is quinazoline ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,8-napthyhridine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 1,7-napththyridine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,5-napththridine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1,6-napthyridine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 2h-1,3-benzoxazine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 2h-1,4-benzoxazine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 1h-2,3-benzoxazine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 2h-1,2-benzoxazine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain 4h-1,3-benzoxazine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain anthracene rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is phenanthrene ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain phenalene rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is fluorene ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain carbazole rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is xanthene ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain acridine rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is norpinane ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +is 7h-purine ring present | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +does the molecule contain steroid-ring-system rin | 0.0000 | COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 +number of single bonds | 36.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +double bonds count | 3.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +total number of triple bonds | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +quadruple bonds count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of quintuple bonds | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of hextuple bonds | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +total number of one and a half bonds | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +total number of two and a half bonds | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +total number of three and a half bonds | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +four and a half bonds count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +five and a half bonds count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +aromatic bonds count | 17.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +total number of ionic bonds | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +total number of hydrogen bonds | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +three-center bonds count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +dative one-electron bonds count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of dative two-electron bonds | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +total number of zero-order bonds | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +total number of bonds | 56.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +rotable bonds count | 11.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +valence electrons count | 158.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +molecular weight | 0.1175 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +ratio of carbon atoms | 0.4074 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +percent of hydrogen atoms | 0.4444 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +percent of nitrogen atoms | 0.0370 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +ratio of oxygen atoms | 0.1111 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of carbon atoms | 22.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +hydrogen atoms count | 24.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +nitrogen atoms count | 2.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +oxygen atoms count | 6.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +total number of atoms | 54.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +hydrogen bond acceptors count | 8.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +hydrogen bond donors count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +first principal moments ratio | 0.0095 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +2nd principal moments ratio | 0.0082 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +third PMI | 0.0087 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +the geometric deviation of a TRISO particle from a perfect sphere | 0.2382 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +eccentricity of a molecule | 0.9678 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1st normalized principal moments ratio | 0.2518 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +second normalized principal moments ratio | 0.9327 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +radius of gyration of a molecule | 4.3264 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +spherocity index of a molecule | 0.2922 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +unique canonical carbon rankings | 22.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +unique canonical hydrogen rankings | 14.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +unique canonical nitrogen rankings | 2.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +unique canonical oxygen rankings | 6.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +unique canonical phosphorus rankings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +unique canonical sulfur rankings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of unique environments for fluorine | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of unique environments for chlorine | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +unique canonical bromine rankings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +unique canonical iodine rankings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of carboxyl groups | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +carbonyl group count | 1.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of ether groups | 3.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +alkanol group count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +thiol group count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +halogen group count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +amine group count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +amide group count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of ketone groups | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is carboxyl group present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is carbonyl group present | 1.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is ether group present | 1.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is alkanol group present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is thiol group present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is halogen group present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain amine group | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is amide group present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain ketone group | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +cyclopropane rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +spiropentane rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of cyclobutane rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of cyclopentane rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +furan rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of thiophene rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +pyrrole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +2h-pyrrole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 3h-pyrrole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +pyrazole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 2h-imidazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,2,3-triazole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,2,4-triazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,2-dithiole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,3-dithiole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 3h-1,2-oxathiole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +isoxazole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +oxazole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of thiazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of isothiazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,2,3-oxadiazole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,2,4-oxadiazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,2,5-oxadiazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,3,4-oxadiazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,2,3,4-oxatriazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,2,3,5-oxatriazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 3h-1,2,3-dioxazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,2,4-dioxazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,3,2-dioxazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,3,4-dioxazole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 5h-1,2,5-oxathiazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,3-oxathiole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +benzene rings count | 2.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +cyclohexane rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +2h-pyran rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 4h-pyran rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 2h-pyran-2-one rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +4h-pyran-4-one rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,2-dioxin rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,3-dioxin rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +pyridine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +pyridazine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of pyrimidine rings | 1.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of pyrazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +piperazine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,3,5-triazine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,2,4-triazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,2,3-triazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 4h-1,2-oxazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 2h-1,3-oxazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 6h-1,3-oxazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +6h-1,2-oxazine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,4-oxazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 2h-1,2-oxazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 4h-1,4-oxazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,2,5-oxathiazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,2,6-oxathiazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,2,4-oxadiazine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,3,5-oxadiazine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +morpholine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of azepine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of oxepin rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of thiepin rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +4h-1,2-diazepine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of indene rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +2h-indene rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +benzofuran rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of isobenzofuran rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of benzo-b-thiophene rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +benzo-c-thiophene rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +indole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +3h-indole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1h-indole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of cyclopenta-b-pyridine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +pyrano-3,4-b--pyrrole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +indazole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of benzisoxazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of benzoxazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 2,1-benzisoxazole rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of naphthalene rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +octahydronaphthalene rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +2h-1-benzopyran rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 2h-1-benzopyran-2-one rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +4h-1-benzopyran-4-one rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1h-2-benzopyran-1-one rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 3h-2-benzopyran-1-one rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of quinoline rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +isoquinoline rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +cinnoline rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of quinazoline rings | 1.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,8-napthyhridine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,7-napththyridine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 1,5-napththridine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1,6-napthyridine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 2h-1,3-benzoxazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 2h-1,4-benzoxazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +1h-2,3-benzoxazine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 4h-3,1-benzoxazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 2h-1,2-benzoxazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of 4h-1,3-benzoxazine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +anthracene rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of phenanthrene rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of phenalene rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +fluorene rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +carbazole rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +xanthene rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of acridine rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of norpinane rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +7h-purine rings count | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +number of steroid-ring-system rings | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain cyclopropane rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain spiropentane rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is cyclobutane ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is cyclopentane ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain furan rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is thiophene ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain pyrrole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 2h-pyrrole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 3h-pyrrole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain pyrazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 2h-imidazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,2,3-triazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,2,4-triazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,2-dithiole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,3-dithiole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 3h-1,2-oxathiole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain isoxazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is oxazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain thiazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is isothiazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,2,3-oxadiazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,2,4-oxadiazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,3,4-oxadiazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 3h-1,2,3-dioxazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,2,4-dioxazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,3,2-dioxazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 5h-1,2,5-oxathiazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,3-oxathiole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain benzene rin | 1.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain cyclohexane rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 2h-pyran ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 4h-pyran rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 2h-pyran-2-one ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 4h-pyran-4-one ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,2-dioxin ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,3-dioxin ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain pyridine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is pyridazine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is pyrimidine ring present | 1.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain pyrazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain piperazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,3,5-triazine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,2,4-triazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,2,3-triazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 4h-1,2-oxazine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 6h-1,3-oxazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,4-oxazine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 2h-1,2-oxazine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 4h-1,4-oxazine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,2,5-oxathiazine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,2,6-oxathiazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is morpholine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain azepine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is oxepin ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain thiepin rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 4h-1,2-diazepine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is indene ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 2h-indene rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is benzofuran ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain isobenzofuran rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is benzo-b-thiophene ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is benzo-c-thiophene ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is indole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 3h-indole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1h-indole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is cyclopenta-b-pyridine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain pyrano-3,4-b--pyrrole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain indazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain benzisoxazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain benzoxazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 2,1-benzisoxazole ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is naphthalene ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain octahydronaphthalene rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 2h-1-benzopyran rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 2h-1-benzopyran-2-one ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 4h-1-benzopyran-4-one rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1h-2-benzopyran-1-one ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 3h-2-benzopyran-1-one ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is quinoline ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is isoquinoline ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is cinnoline ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is quinazoline ring present | 1.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,8-napthyhridine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,7-napththyridine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 1,5-napththridine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1,6-napthyridine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 2h-1,3-benzoxazine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 2h-1,4-benzoxazine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 1h-2,3-benzoxazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 4h-1,3-benzoxazine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is anthracene ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is phenanthrene ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is phenalene ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain fluorene rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain carbazole rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain xanthene rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain acridine rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain norpinane rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +is 7h-purine ring present | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +does the molecule contain steroid-ring-system rin | 0.0000 | COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O +single bonds count | 30.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +double bonds count | 5.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +triple bonds count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of quadruple bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +total number of quintuple bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +total number of hextuple bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of one and a half bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +two and a half bonds count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +three and a half bonds count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of four and a half bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of five and a half bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +aromatic bonds count | 32.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of ionic bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of hydrogen bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of three-center bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +total number of dative one-electron bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +total number of dative two-electron bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +total number of zero-order bonds | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +bonds count | 67.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +rotable bonds count | 9.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of valence electrons | 218.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +mass of a molecule | 0.1994 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +carbon atoms ratio | 0.4375 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +percent of hydrogen atoms | 0.2969 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +nitrogen atoms ratio | 0.0781 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +oxygen atoms ratio | 0.0938 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +carbon atoms count | 28.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +hydrogen atoms count | 19.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +total number of nitrogen atoms | 5.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of oxygen atoms | 6.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +atoms count | 64.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +hydrogen bond acceptors count | 12.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +hydrogen bond donors count | 1.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +first PMI | 0.0139 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +second principal moments ratio (PMI) | 0.0536 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +third principal moments ratio | 0.0554 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +asphericity of a molecule | 0.8707 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +eccentricity of a molecule | 0.9983 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +first NPR | 0.0581 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +second normalized principal moments ratio | 0.9596 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +root-mean-square distance of the atoms from its center of mass | 8.0799 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +spherocity index of a molecule | 0.0316 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +unique canonical carbon rankings | 24.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +unique canonical hydrogen rankings | 11.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +unique canonical nitrogen rankings | 5.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +unique canonical oxygen rankings | 4.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +unique canonical phosphorus rankings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of unique environments for sulfur | 4.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +unique canonical fluorine rankings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of unique environments for chlorine | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of unique environments for bromine | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +unique canonical iodine rankings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of carboxyl groups | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of carbonyl groups | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of ether groups | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +alkanol group count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +thiol group count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +halogen group count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +amine group count | 1.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +amide group count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +ketone group count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain carboxyl group | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain carbonyl group | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain ether group | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain alkanol group | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is thiol group present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain halogen group | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain amine group | 1.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is amide group present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is ketone group present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +cyclopropane rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +spiropentane rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of cyclobutane rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +cyclopentane rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of furan rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of thiophene rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of pyrrole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 2h-pyrrole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 3h-pyrrole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +pyrazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +2h-imidazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,2,3-triazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,2,4-triazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,2-dithiole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,3-dithiole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 3h-1,2-oxathiole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +isoxazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +oxazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +thiazole rings count | 2.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of isothiazole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,2,3-oxadiazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,2,4-oxadiazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,2,5-oxadiazole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,3,4-oxadiazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,2,3,4-oxatriazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,2,3,5-oxatriazole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +3h-1,2,3-dioxazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,2,4-dioxazole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,3,2-dioxazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,3,4-dioxazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 5h-1,2,5-oxathiazole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,3-oxathiole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +benzene rings count | 4.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +cyclohexane rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 2h-pyran rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 4h-pyran rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +2h-pyran-2-one rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 4h-pyran-4-one rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,2-dioxin rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,3-dioxin rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of pyridine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of pyridazine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of pyrimidine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +pyrazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of piperazine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,3,5-triazine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,2,4-triazine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,2,3-triazine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +4h-1,2-oxazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +2h-1,3-oxazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +6h-1,3-oxazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +6h-1,2-oxazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,4-oxazine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +2h-1,2-oxazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 4h-1,4-oxazine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,2,5-oxathiazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,2,6-oxathiazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,2,4-oxadiazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,3,5-oxadiazine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +morpholine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +azepine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +oxepin rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +thiepin rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +4h-1,2-diazepine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +indene rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +2h-indene rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of benzofuran rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +isobenzofuran rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +benzo-b-thiophene rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +benzo-c-thiophene rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of indole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 3h-indole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1h-indole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of cyclopenta-b-pyridine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of pyrano-3,4-b--pyrrole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of indazole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +benzisoxazole rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of benzoxazole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 2,1-benzisoxazole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of naphthalene rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,2,3,4-tetrahydronaphthalene rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +octahydronaphthalene rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 2h-1-benzopyran rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +2h-1-benzopyran-2-one rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 4h-1-benzopyran-4-one rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +3h-2-benzopyran-1-one rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +quinoline rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +isoquinoline rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of cinnoline rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of quinazoline rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,8-napthyhridine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1,7-napththyridine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,5-napththridine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +1,6-napthyridine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +2h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +2h-1,4-benzoxazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 1h-2,3-benzoxazine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of 4h-3,1-benzoxazine rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +2h-1,2-benzoxazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +4h-1,3-benzoxazine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of anthracene rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +phenanthrene rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of phenalene rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +fluorene rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of carbazole rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of xanthene rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +acridine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +norpinane rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +7h-purine rings count | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +number of steroid-ring-system rings | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is cyclopropane ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is spiropentane ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is cyclobutane ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is cyclopentane ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is furan ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is thiophene ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain pyrrole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 2h-pyrrole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 3h-pyrrole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain pyrazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 2h-imidazole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,2,3-triazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,2,4-triazole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,2-dithiole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,3-dithiole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 3h-1,2-oxathiole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is isoxazole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is oxazole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain thiazole rin | 1.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain isothiazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,2,3-oxadiazole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,2,4-oxadiazole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,2,5-oxadiazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,3,4-oxadiazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,2,3,4-oxatriazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,2,3,5-oxatriazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 3h-1,2,3-dioxazole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,2,4-dioxazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,3,2-dioxazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,3,4-dioxazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 5h-1,2,5-oxathiazole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,3-oxathiole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is benzene ring present | 1.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is cyclohexane ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 2h-pyran ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 4h-pyran rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 2h-pyran-2-one ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 4h-pyran-4-one rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,2-dioxin ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,3-dioxin ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain pyridine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain pyridazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is pyrimidine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain pyrazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain piperazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,3,5-triazine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,2,4-triazine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,2,3-triazine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 4h-1,2-oxazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 2h-1,3-oxazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 6h-1,3-oxazine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 6h-1,2-oxazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,4-oxazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 2h-1,2-oxazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 4h-1,4-oxazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,2,5-oxathiazine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,2,6-oxathiazine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,2,4-oxadiazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,3,5-oxadiazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain morpholine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain azepine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain oxepin rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is thiepin ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 4h-1,2-diazepine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain indene rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 2h-indene rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is benzofuran ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain isobenzofuran rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain benzo-b-thiophene rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is benzo-c-thiophene ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is indole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 3h-indole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1h-indole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain cyclopenta-b-pyridine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is pyrano-3,4-b--pyrrole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is indazole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain benzisoxazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is benzoxazole ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 2,1-benzisoxazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain naphthalene rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,2,3,4-tetrahydronaphthalene rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain octahydronaphthalene rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 2h-1-benzopyran rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 2h-1-benzopyran-2-one rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 4h-1-benzopyran-4-one ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 3h-2-benzopyran-1-one rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is quinoline ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is isoquinoline ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is cinnoline ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain quinazoline rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,8-napthyhridine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,7-napththyridine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 1,5-napththridine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1,6-napthyridine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 2h-1,3-benzoxazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 2h-1,4-benzoxazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 1h-2,3-benzoxazine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 4h-3,1-benzoxazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain 2h-1,2-benzoxazine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 4h-1,3-benzoxazine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is anthracene ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is phenanthrene ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain phenalene rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain fluorene rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain carbazole rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is xanthene ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain acridine rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is norpinane ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +is 7h-purine ring present | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] +does the molecule contain steroid-ring-system rin | 0.0000 | Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-].[Na+].[Na+] diff --git a/train/57.txt b/train/57.txt new file mode 100644 index 0000000000000000000000000000000000000000..220d8760ef944a4595ed5351a55363002e59e4f3 --- /dev/null +++ b/train/57.txt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:31fede2ed756ef20700fd764c96150222f1432d3cbcfa580d2a21b8f21bc7b2b +size 23976045 diff --git a/train/58.txt b/train/58.txt new file mode 100644 index 0000000000000000000000000000000000000000..d4d86ab13463d6430651b6b2606de0d8d14f1eb5 --- /dev/null +++ b/train/58.txt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0b1fbee52fe19745d8ac85556de6d829cf5f7682f7ca186d5f5bf5f786e06d63 +size 23422433 diff --git a/train/59.txt b/train/59.txt new file mode 100644 index 0000000000000000000000000000000000000000..362e6a855407331ed3cdbfa309db399afa65b847 --- /dev/null +++ b/train/59.txt @@ -0,0 +1,3 @@ +version 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